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/seq2rfam-1185a2a8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2rfam-1185a2a8/inputs/seq.fa: 1 curr_seq: _UGACCCUUAAGCCGAGGGUCACCUAGCCAACUGACGUUGUUAGUGAACCCUGUUGUUCACAUUGAUUGUGCCAAGUGCGGAUUGCACUUGGCUUUUUUUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACCCUUAAGCCGAGGGUCACCUAGCCAACUGACGUUGUUAGUGAACCCUGUUGUUCACAUUGAUUGUGCCAAGUGCGGAUUGCACUUGGCUUUUUUUUG 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 101 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: 510 n_atoms_counter: 510 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((.........))))))...............(.((..((((((......))))))....)).)..((((((((.....)))))))).........._ nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 47, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 46, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 45, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 44, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 43, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 42, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 39, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 38, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 36, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 77, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 76, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 75, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 74, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 73, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 72, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 71, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 70, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 90 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 101.000000 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/seq2rfam-1185a2a8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2rfam-1185a2a8/inputs/seq.fa: 1 curr_seq: _UGACCCUUAAGCCGAGGGUCACCUAGCCAACUGACGUUGUUAGUGAACCCUGUUGUUCACAUUGAUUGUGCCAAGUGCGGAUUGCACUUGGCUUUUUUUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACCCUUAAGCCGAGGGUCACCUAGCCAACUGACGUUGUUAGUGAACCCUGUUGUUCACAUUGAUUGUGCCAAGUGCGGAUUGCACUUGGCUUUUUUUUG 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 101 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: 510 n_atoms_counter: 510 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((.........))))))...............(.((..((((((......))))))....)).)..((((((((.....)))))))).........._ nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 47, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 46, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 45, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 44, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 43, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 42, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 39, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 38, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 36, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 77, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 76, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 75, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 74, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 73, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 72, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 71, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 70, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 90 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 101.000000 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/seq2rfam-1185a2a8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2rfam-1185a2a8/inputs/seq.fa: 1 curr_seq: _UGACCCUUAAGCCGAGGGUCACCUAGCCAACUGACGUUGUUAGUGAACCCUGUUGUUCACAUUGAUUGUGCCAAGUGCGGAUUGCACUUGGCUUUUUUUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACCCUUAAGCCGAGGGUCACCUAGCCAACUGACGUUGUUAGUGAACCCUGUUGUUCACAUUGAUUGUGCCAAGUGCGGAUUGCACUUGGCUUUUUUUUG 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 101 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: 510 n_atoms_counter: 510 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((.........))))))...............(.((..((((((......))))))....)).)..((((((((.....)))))))).........._ nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 47, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 46, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 45, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 44, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 43, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 42, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 39, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 38, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 36, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 77, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 76, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 75, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 74, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 73, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 72, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 71, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 70, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 90 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 101.000000 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/seq2rfam-1185a2a8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2rfam-1185a2a8/inputs/seq.fa: 1 curr_seq: _UGACCCUUAAGCCGAGGGUCACCUAGCCAACUGACGUUGUUAGUGAACCCUGUUGUUCACAUUGAUUGUGCCAAGUGCGGAUUGCACUUGGCUUUUUUUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACCCUUAAGCCGAGGGUCACCUAGCCAACUGACGUUGUUAGUGAACCCUGUUGUUCACAUUGAUUGUGCCAAGUGCGGAUUGCACUUGGCUUUUUUUUG 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 101 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: 510 n_atoms_counter: 510 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((.........))))))...............(.((..((((((......))))))....)).)..((((((((.....)))))))).........._ nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 47, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 46, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 45, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 44, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 43, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 42, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 39, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 38, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 36, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 77, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 76, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 75, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 74, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 73, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 72, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 71, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 70, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 90 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 101.000000 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/seq2rfam-1185a2a8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2rfam-1185a2a8/inputs/seq.fa: 1 curr_seq: _UGACCCUUAAGCCGAGGGUCACCUAGCCAACUGACGUUGUUAGUGAACCCUGUUGUUCACAUUGAUUGUGCCAAGUGCGGAUUGCACUUGGCUUUUUUUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACCCUUAAGCCGAGGGUCACCUAGCCAACUGACGUUGUUAGUGAACCCUGUUGUUCACAUUGAUUGUGCCAAGUGCGGAUUGCACUUGGCUUUUUUUUG 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 101 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: 510 n_atoms_counter: 510 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((.........))))))...............(.((..((((((......))))))....)).)..((((((((.....)))))))).........._ nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 47, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 46, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 45, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 44, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 43, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 42, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 39, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 38, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 36, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 77, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 76, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 75, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 74, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 73, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 72, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 71, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 70, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 90 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 101.000000 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/seq2rfam-1185a2a8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2rfam-1185a2a8/inputs/seq.fa: 1 curr_seq: _UGACCCUUAAGCCGAGGGUCACCUAGCCAACUGACGUUGUUAGUGAACCCUGUUGUUCACAUUGAUUGUGCCAAGUGCGGAUUGCACUUGGCUUUUUUUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACCCUUAAGCCGAGGGUCACCUAGCCAACUGACGUUGUUAGUGAACCCUGUUGUUCACAUUGAUUGUGCCAAGUGCGGAUUGCACUUGGCUUUUUUUUG 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 101 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: 510 n_atoms_counter: 510 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((.........))))))...............(.((..((((((......))))))....)).)..((((((((.....)))))))).........._ nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 47, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 46, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 45, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 44, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 43, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 42, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 39, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 38, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 36, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 77, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 76, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 75, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 74, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 73, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 72, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 71, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 70, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 90 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 101.000000 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/seq2rfam-1185a2a8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2rfam-1185a2a8/inputs/seq.fa: 1 curr_seq: _UGACCCUUAAGCCGAGGGUCACCUAGCCAACUGACGUUGUUAGUGAACCCUGUUGUUCACAUUGAUUGUGCCAAGUGCGGAUUGCACUUGGCUUUUUUUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACCCUUAAGCCGAGGGUCACCUAGCCAACUGACGUUGUUAGUGAACCCUGUUGUUCACAUUGAUUGUGCCAAGUGCGGAUUGCACUUGGCUUUUUUUUG 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 101 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: 510 n_atoms_counter: 510 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((.........))))))...............(.((..((((((......))))))....)).)..((((((((.....)))))))).........._ nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 47, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 46, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 45, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 44, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 43, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 42, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 39, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 38, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 36, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 77, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 76, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 75, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 74, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 73, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 72, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 71, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 70, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 90 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 101.000000 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/seq2rfam-1185a2a8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2rfam-1185a2a8/inputs/seq.fa: 1 curr_seq: _UGACCCUUAAGCCGAGGGUCACCUAGCCAACUGACGUUGUUAGUGAACCCUGUUGUUCACAUUGAUUGUGCCAAGUGCGGAUUGCACUUGGCUUUUUUUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACCCUUAAGCCGAGGGUCACCUAGCCAACUGACGUUGUUAGUGAACCCUGUUGUUCACAUUGAUUGUGCCAAGUGCGGAUUGCACUUGGCUUUUUUUUG 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 101 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: 510 n_atoms_counter: 510 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((.........))))))...............(.((..((((((......))))))....)).)..((((((((.....)))))))).........._ nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 47, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 46, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 45, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 44, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 43, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 42, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 39, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 38, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 36, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 77, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 76, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 75, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 74, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 73, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 72, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 71, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 70, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 90 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 101.000000 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/seq2rfam-1185a2a8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2rfam-1185a2a8/inputs/seq.fa: 1 curr_seq: _UGACCCUUAAGCCGAGGGUCACCUAGCCAACUGACGUUGUUAGUGAACCCUGUUGUUCACAUUGAUUGUGCCAAGUGCGGAUUGCACUUGGCUUUUUUUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACCCUUAAGCCGAGGGUCACCUAGCCAACUGACGUUGUUAGUGAACCCUGUUGUUCACAUUGAUUGUGCCAAGUGCGGAUUGCACUUGGCUUUUUUUUG 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 101 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: 510 n_atoms_counter: 510 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((.........))))))...............(.((..((((((......))))))....)).)..((((((((.....)))))))).........._ nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 47, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 46, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 45, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 44, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 43, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 42, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 39, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 38, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 36, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 77, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 76, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 75, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 74, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 73, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 72, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 71, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 70, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 90 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 101.000000 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/seq2rfam-1185a2a8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2rfam-1185a2a8/inputs/seq.fa: 1 curr_seq: _UGACCCUUAAGCCGAGGGUCACCUAGCCAACUGACGUUGUUAGUGAACCCUGUUGUUCACAUUGAUUGUGCCAAGUGCGGAUUGCACUUGGCUUUUUUUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACCCUUAAGCCGAGGGUCACCUAGCCAACUGACGUUGUUAGUGAACCCUGUUGUUCACAUUGAUUGUGCCAAGUGCGGAUUGCACUUGGCUUUUUUUUG 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 101 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: 510 n_atoms_counter: 510 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((.........))))))...............(.((..((((((......))))))....)).)..((((((((.....)))))))).........._ nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 47, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 46, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 45, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 44, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 43, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 42, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 39, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 38, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 36, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 77, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 76, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 75, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 74, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 73, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 72, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 71, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 70, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 90 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 101.000000 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: 868.777941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 868.777941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.513185 (E_RNA) where: Base-Base interactions energy: -10.177 where: short stacking energy: -10.177 Base-Backbone interact. energy: -0.000 local terms energy: -393.336417 where: bonds (distance) C4'-P energy: -98.129 bonds (distance) P-C4' energy: -91.255 flat angles C4'-P-C4' energy: -74.157 flat angles P-C4'-P energy: -84.827 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 1272.291 (S_DIST_RNA) chem. 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: 868.777941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 868.777941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.513185 (E_RNA) where: Base-Base interactions energy: -10.177 where: short stacking energy: -10.177 Base-Backbone interact. energy: -0.000 local terms energy: -393.336417 where: bonds (distance) C4'-P energy: -98.129 bonds (distance) P-C4' energy: -91.255 flat angles C4'-P-C4' energy: -74.157 flat angles P-C4'-P energy: -84.827 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 1272.291 (S_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: 868.777941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 868.777941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.513185 (E_RNA) where: Base-Base interactions energy: -10.177 where: short stacking energy: -10.177 Base-Backbone interact. energy: -0.000 local terms energy: -393.336417 where: bonds (distance) C4'-P energy: -98.129 bonds (distance) P-C4' energy: -91.255 flat angles C4'-P-C4' energy: -74.157 flat angles P-C4'-P energy: -84.827 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 1272.291 (S_DIST_RNA) chem. 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: 868.777941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 868.777941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.513185 (E_RNA) where: Base-Base interactions energy: -10.177 where: short stacking energy: -10.177 Base-Backbone interact. energy: -0.000 local terms energy: -393.336417 where: bonds (distance) C4'-P energy: -98.129 bonds (distance) P-C4' energy: -91.255 flat angles C4'-P-C4' energy: -74.157 flat angles P-C4'-P energy: -84.827 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 1272.291 (S_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: 868.777941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 868.777941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.513185 (E_RNA) where: Base-Base interactions energy: -10.177 where: short stacking energy: -10.177 Base-Backbone interact. energy: -0.000 local terms energy: -393.336417 where: bonds (distance) C4'-P energy: -98.129 bonds (distance) P-C4' energy: -91.255 flat angles C4'-P-C4' energy: -74.157 flat angles P-C4'-P energy: -84.827 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 1272.291 (S_DIST_RNA) chem. 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: 868.777941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 868.777941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.513185 (E_RNA) where: Base-Base interactions energy: -10.177 where: short stacking energy: -10.177 Base-Backbone interact. energy: -0.000 local terms energy: -393.336417 where: bonds (distance) C4'-P energy: -98.129 bonds (distance) P-C4' energy: -91.255 flat angles C4'-P-C4' energy: -74.157 flat angles P-C4'-P energy: -84.827 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 1272.291 (S_DIST_RNA) chem. 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: 868.777941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 868.777941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.513185 (E_RNA) where: Base-Base interactions energy: -10.177 where: short stacking energy: -10.177 Base-Backbone interact. energy: -0.000 local terms energy: -393.336417 where: bonds (distance) C4'-P energy: -98.129 bonds (distance) P-C4' energy: -91.255 flat angles C4'-P-C4' energy: -74.157 flat angles P-C4'-P energy: -84.827 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 1272.291 (S_DIST_RNA) chem. 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: 868.777941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 868.777941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.513185 (E_RNA) where: Base-Base interactions energy: -10.177 where: short stacking energy: -10.177 Base-Backbone interact. energy: -0.000 local terms energy: -393.336417 where: bonds (distance) C4'-P energy: -98.129 bonds (distance) P-C4' energy: -91.255 flat angles C4'-P-C4' energy: -74.157 flat angles P-C4'-P energy: -84.827 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 1272.291 (S_DIST_RNA) chem. 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: 868.777941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 868.777941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.513185 (E_RNA) where: Base-Base interactions energy: -10.177 where: short stacking energy: -10.177 Base-Backbone interact. energy: -0.000 local terms energy: -393.336417 where: bonds (distance) C4'-P energy: -98.129 bonds (distance) P-C4' energy: -91.255 flat angles C4'-P-C4' energy: -74.157 flat angles P-C4'-P energy: -84.827 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 1272.291 (S_DIST_RNA) chem. 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: 868.777941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 868.777941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.513185 (E_RNA) where: Base-Base interactions energy: -10.177 where: short stacking energy: -10.177 Base-Backbone interact. energy: -0.000 local terms energy: -393.336417 where: bonds (distance) C4'-P energy: -98.129 bonds (distance) P-C4' energy: -91.255 flat angles C4'-P-C4' energy: -74.157 flat angles P-C4'-P energy: -84.827 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 1272.291 (S_DIST_RNA) chem. 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: -684.821434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.821434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.225368 (E_RNA) where: Base-Base interactions energy: -441.123 where: short stacking energy: -221.920 Base-Backbone interact. energy: 1.690 local terms energy: -284.791501 where: bonds (distance) C4'-P energy: -63.122 bonds (distance) P-C4' energy: -71.104 flat angles C4'-P-C4' energy: -60.455 flat angles P-C4'-P energy: -42.195 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 39.404 (S_DIST_RNA) chem. 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: -747.538557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.538557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.099207 (E_RNA) where: Base-Base interactions energy: -504.497 where: short stacking energy: -220.598 Base-Backbone interact. energy: -0.409 local terms energy: -248.193073 where: bonds (distance) C4'-P energy: -59.990 bonds (distance) P-C4' energy: -56.161 flat angles C4'-P-C4' energy: -50.131 flat angles P-C4'-P energy: -41.579 tors. eta vs tors. theta energy: -40.332 Dist. restrs. and SS energy: 5.561 (S_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: -598.230695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.230695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.771369 (E_RNA) where: Base-Base interactions energy: -380.629 where: short stacking energy: -180.340 Base-Backbone interact. energy: -2.281 local terms energy: -253.861198 where: bonds (distance) C4'-P energy: -55.845 bonds (distance) P-C4' energy: -66.159 flat angles C4'-P-C4' energy: -55.263 flat angles P-C4'-P energy: -37.591 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 38.541 (S_DIST_RNA) chem. 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: -728.213018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.213018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.200907 (E_RNA) where: Base-Base interactions energy: -485.920 where: short stacking energy: -211.559 Base-Backbone interact. energy: -0.694 local terms energy: -262.586677 where: bonds (distance) C4'-P energy: -59.559 bonds (distance) P-C4' energy: -56.461 flat angles C4'-P-C4' energy: -55.059 flat angles P-C4'-P energy: -44.114 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 20.988 (S_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: -719.098101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.098101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.372363 (E_RNA) where: Base-Base interactions energy: -493.271 where: short stacking energy: -218.236 Base-Backbone interact. energy: -1.555 local terms energy: -231.545425 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -52.904 flat angles C4'-P-C4' energy: -56.128 flat angles P-C4'-P energy: -35.046 tors. eta vs tors. theta energy: -42.916 Dist. restrs. and SS energy: 7.274 (S_DIST_RNA) chem. 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: -553.198431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.198431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.587287 (E_RNA) where: Base-Base interactions energy: -355.388 where: short stacking energy: -143.145 Base-Backbone interact. energy: 0.527 local terms energy: -219.726388 where: bonds (distance) C4'-P energy: -49.041 bonds (distance) P-C4' energy: -54.274 flat angles C4'-P-C4' energy: -53.820 flat angles P-C4'-P energy: -36.420 tors. eta vs tors. theta energy: -26.171 Dist. restrs. and SS energy: 21.389 (S_DIST_RNA) chem. 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: -553.871491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.871491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.080555 (E_RNA) where: Base-Base interactions energy: -352.333 where: short stacking energy: -149.745 Base-Backbone interact. energy: -0.647 local terms energy: -226.100319 where: bonds (distance) C4'-P energy: -55.162 bonds (distance) P-C4' energy: -60.768 flat angles C4'-P-C4' energy: -50.795 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -26.087 Dist. restrs. and SS energy: 25.209 (S_DIST_RNA) chem. 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: -576.865650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.865650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.008931 (E_RNA) where: Base-Base interactions energy: -400.800 where: short stacking energy: -184.392 Base-Backbone interact. energy: 0.695 local terms energy: -197.904852 where: bonds (distance) C4'-P energy: -38.632 bonds (distance) P-C4' energy: -52.748 flat angles C4'-P-C4' energy: -47.163 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -38.360 Dist. restrs. and SS energy: 21.143 (S_DIST_RNA) chem. 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: -494.753460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.753460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.082320 (E_RNA) where: Base-Base interactions energy: -282.935 where: short stacking energy: -139.469 Base-Backbone interact. energy: -1.234 local terms energy: -232.912764 where: bonds (distance) C4'-P energy: -53.335 bonds (distance) P-C4' energy: -60.762 flat angles C4'-P-C4' energy: -62.827 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -24.933 Dist. restrs. and SS energy: 22.329 (S_DIST_RNA) chem. 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: -398.442587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.442587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.155441 (E_RNA) where: Base-Base interactions energy: -249.898 where: short stacking energy: -122.314 Base-Backbone interact. energy: -0.152 local terms energy: -174.105084 where: bonds (distance) C4'-P energy: -45.808 bonds (distance) P-C4' energy: -57.532 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -11.523 Dist. restrs. and SS energy: 25.713 (S_DIST_RNA) chem. 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: -813.671261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.671261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.234221 (E_RNA) where: Base-Base interactions energy: -534.950 where: short stacking energy: -236.237 Base-Backbone interact. energy: -1.986 local terms energy: -297.298637 where: bonds (distance) C4'-P energy: -71.046 bonds (distance) P-C4' energy: -62.591 flat angles C4'-P-C4' energy: -68.081 flat angles P-C4'-P energy: -43.471 tors. eta vs tors. theta energy: -52.109 Dist. restrs. and SS energy: 20.563 (S_DIST_RNA) chem. 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: -783.530267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.530267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.612888 (E_RNA) where: Base-Base interactions energy: -509.772 where: short stacking energy: -230.017 Base-Backbone interact. energy: -0.464 local terms energy: -278.376613 where: bonds (distance) C4'-P energy: -56.674 bonds (distance) P-C4' energy: -65.501 flat angles C4'-P-C4' energy: -67.709 flat angles P-C4'-P energy: -35.899 tors. eta vs tors. theta energy: -52.593 Dist. restrs. and SS energy: 5.083 (S_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: -676.024926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.024926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.388606 (E_RNA) where: Base-Base interactions energy: -426.506 where: short stacking energy: -190.131 Base-Backbone interact. energy: -0.546 local terms energy: -259.336154 where: bonds (distance) C4'-P energy: -61.369 bonds (distance) P-C4' energy: -56.533 flat angles C4'-P-C4' energy: -57.534 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: -52.192 Dist. restrs. and SS energy: 10.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -855.696347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.696347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.495472 (E_RNA) where: Base-Base interactions energy: -580.247 where: short stacking energy: -237.240 Base-Backbone interact. energy: 1.388 local terms energy: -281.636448 where: bonds (distance) C4'-P energy: -57.153 bonds (distance) P-C4' energy: -54.181 flat angles C4'-P-C4' energy: -63.292 flat angles P-C4'-P energy: -48.979 tors. eta vs tors. theta energy: -58.032 Dist. restrs. and SS energy: 4.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -781.367950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.367950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.260878 (E_RNA) where: Base-Base interactions energy: -516.961 where: short stacking energy: -234.779 Base-Backbone interact. energy: -0.618 local terms energy: -281.682296 where: bonds (distance) C4'-P energy: -59.809 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -66.057 flat angles P-C4'-P energy: -41.294 tors. eta vs tors. theta energy: -65.137 Dist. restrs. and SS energy: 17.893 (S_DIST_RNA) chem. 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: -644.355418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.355418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.015773 (E_RNA) where: Base-Base interactions energy: -419.062 where: short stacking energy: -153.376 Base-Backbone interact. energy: -0.447 local terms energy: -236.507195 where: bonds (distance) C4'-P energy: -56.859 bonds (distance) P-C4' energy: -54.400 flat angles C4'-P-C4' energy: -62.359 flat angles P-C4'-P energy: -37.977 tors. eta vs tors. theta energy: -24.913 Dist. restrs. and SS energy: 11.660 (S_DIST_RNA) chem. 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: -671.028171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.028171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.222773 (E_RNA) where: Base-Base interactions energy: -450.829 where: short stacking energy: -192.749 Base-Backbone interact. energy: -0.903 local terms energy: -231.490919 where: bonds (distance) C4'-P energy: -50.308 bonds (distance) P-C4' energy: -49.003 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -42.868 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: 12.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -730.851886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.851886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.511248 (E_RNA) where: Base-Base interactions energy: -473.614 where: short stacking energy: -208.772 Base-Backbone interact. energy: -1.728 local terms energy: -260.169027 where: bonds (distance) C4'-P energy: -57.745 bonds (distance) P-C4' energy: -60.531 flat angles C4'-P-C4' energy: -63.076 flat angles P-C4'-P energy: -35.229 tors. eta vs tors. theta energy: -43.589 Dist. restrs. and SS energy: 4.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -602.501783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.501783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.312360 (E_RNA) where: Base-Base interactions energy: -390.190 where: short stacking energy: -160.180 Base-Backbone interact. energy: 1.063 local terms energy: -223.185671 where: bonds (distance) C4'-P energy: -47.385 bonds (distance) P-C4' energy: -53.986 flat angles C4'-P-C4' energy: -52.990 flat angles P-C4'-P energy: -35.246 tors. eta vs tors. theta energy: -33.579 Dist. restrs. and SS energy: 9.811 (S_DIST_RNA) chem. 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: -498.631089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.631089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.369031 (E_RNA) where: Base-Base interactions energy: -331.232 where: short stacking energy: -136.027 Base-Backbone interact. energy: -1.619 local terms energy: -189.517860 where: bonds (distance) C4'-P energy: -51.049 bonds (distance) P-C4' energy: -57.889 flat angles C4'-P-C4' energy: -42.730 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -8.264 Dist. restrs. and SS energy: 23.738 (S_DIST_RNA) chem. 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: -822.494543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.494543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.694239 (E_RNA) where: Base-Base interactions energy: -549.751 where: short stacking energy: -250.848 Base-Backbone interact. energy: -0.841 local terms energy: -296.102622 where: bonds (distance) C4'-P energy: -54.659 bonds (distance) P-C4' energy: -63.423 flat angles C4'-P-C4' energy: -73.449 flat angles P-C4'-P energy: -50.821 tors. eta vs tors. theta energy: -53.752 Dist. restrs. and SS energy: 24.200 (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: 4 Temperature: 0.950000 Total energy: -828.471231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.471231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.533365 (E_RNA) where: Base-Base interactions energy: -526.822 where: short stacking energy: -242.056 Base-Backbone interact. energy: -0.320 local terms energy: -305.390712 where: bonds (distance) C4'-P energy: -63.764 bonds (distance) P-C4' energy: -59.244 flat angles C4'-P-C4' energy: -71.152 flat angles P-C4'-P energy: -41.716 tors. eta vs tors. theta energy: -69.515 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -894.238246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.238246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.080123 (E_RNA) where: Base-Base interactions energy: -611.269 where: short stacking energy: -264.320 Base-Backbone interact. energy: -0.250 local terms energy: -286.560854 where: bonds (distance) C4'-P energy: -54.267 bonds (distance) P-C4' energy: -64.495 flat angles C4'-P-C4' energy: -66.804 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -66.861 Dist. restrs. and SS energy: 3.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -715.627159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.627159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.784401 (E_RNA) where: Base-Base interactions energy: -437.520 where: short stacking energy: -196.550 Base-Backbone interact. energy: 0.080 local terms energy: -284.344730 where: bonds (distance) C4'-P energy: -58.359 bonds (distance) P-C4' energy: -65.648 flat angles C4'-P-C4' energy: -66.740 flat angles P-C4'-P energy: -45.082 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 6.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -831.205313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.205313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.345872 (E_RNA) where: Base-Base interactions energy: -544.894 where: short stacking energy: -253.597 Base-Backbone interact. energy: -1.505 local terms energy: -302.946700 where: bonds (distance) C4'-P energy: -55.172 bonds (distance) P-C4' energy: -59.347 flat angles C4'-P-C4' energy: -66.682 flat angles P-C4'-P energy: -56.266 tors. eta vs tors. theta energy: -65.479 Dist. restrs. and SS energy: 18.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -728.936333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.936333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.038612 (E_RNA) where: Base-Base interactions energy: -489.851 where: short stacking energy: -208.102 Base-Backbone interact. energy: 2.251 local terms energy: -248.439372 where: bonds (distance) C4'-P energy: -63.496 bonds (distance) P-C4' energy: -49.136 flat angles C4'-P-C4' energy: -54.990 flat angles P-C4'-P energy: -34.200 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 7.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -809.506245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.506245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.561022 (E_RNA) where: Base-Base interactions energy: -546.776 where: short stacking energy: -237.401 Base-Backbone interact. energy: -1.408 local terms energy: -264.377414 where: bonds (distance) C4'-P energy: -50.502 bonds (distance) P-C4' energy: -46.666 flat angles C4'-P-C4' energy: -60.412 flat angles P-C4'-P energy: -38.713 tors. eta vs tors. theta energy: -68.084 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -646.474674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.474674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.594121 (E_RNA) where: Base-Base interactions energy: -434.753 where: short stacking energy: -182.780 Base-Backbone interact. energy: -1.226 local terms energy: -219.614935 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -57.387 flat angles C4'-P-C4' energy: -51.611 flat angles P-C4'-P energy: -34.189 tors. eta vs tors. theta energy: -31.900 Dist. restrs. and SS energy: 9.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -636.220147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.220147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.930286 (E_RNA) where: Base-Base interactions energy: -426.893 where: short stacking energy: -197.464 Base-Backbone interact. energy: 1.356 local terms energy: -215.393411 where: bonds (distance) C4'-P energy: -53.816 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -57.045 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -38.433 Dist. restrs. and SS energy: 4.710 (S_DIST_RNA) chem. 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: -635.477452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.477452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.804537 (E_RNA) where: Base-Base interactions energy: -410.977 where: short stacking energy: -186.017 Base-Backbone interact. energy: -1.202 local terms energy: -237.626286 where: bonds (distance) C4'-P energy: -47.176 bonds (distance) P-C4' energy: -62.426 flat angles C4'-P-C4' energy: -63.165 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -45.453 Dist. restrs. and SS energy: 14.327 (S_DIST_RNA) chem. 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: -809.653602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.653602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.335336 (E_RNA) where: Base-Base interactions energy: -524.017 where: short stacking energy: -236.082 Base-Backbone interact. energy: -2.131 local terms energy: -302.187645 where: bonds (distance) C4'-P energy: -67.121 bonds (distance) P-C4' energy: -63.435 flat angles C4'-P-C4' energy: -65.561 flat angles P-C4'-P energy: -44.902 tors. eta vs tors. theta energy: -61.168 Dist. restrs. and SS energy: 18.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -926.326099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.326099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.021575 (E_RNA) where: Base-Base interactions energy: -614.320 where: short stacking energy: -259.788 Base-Backbone interact. energy: -3.533 local terms energy: -311.169457 where: bonds (distance) C4'-P energy: -67.405 bonds (distance) P-C4' energy: -61.629 flat angles C4'-P-C4' energy: -70.232 flat angles P-C4'-P energy: -36.623 tors. eta vs tors. theta energy: -75.281 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. 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: -865.831906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.831906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.063062 (E_RNA) where: Base-Base interactions energy: -566.118 where: short stacking energy: -273.614 Base-Backbone interact. energy: 0.913 local terms energy: -304.858332 where: bonds (distance) C4'-P energy: -58.058 bonds (distance) P-C4' energy: -59.986 flat angles C4'-P-C4' energy: -80.519 flat angles P-C4'-P energy: -36.463 tors. eta vs tors. theta energy: -69.832 Dist. restrs. and SS energy: 4.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -855.945786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.945786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.817508 (E_RNA) where: Base-Base interactions energy: -577.258 where: short stacking energy: -252.873 Base-Backbone interact. energy: -0.711 local terms energy: -287.848540 where: bonds (distance) C4'-P energy: -53.532 bonds (distance) P-C4' energy: -60.548 flat angles C4'-P-C4' energy: -63.600 flat angles P-C4'-P energy: -38.942 tors. eta vs tors. theta energy: -71.228 Dist. restrs. and SS energy: 9.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -698.016704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.016704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.586600 (E_RNA) where: Base-Base interactions energy: -443.929 where: short stacking energy: -192.250 Base-Backbone interact. energy: 0.364 local terms energy: -260.021864 where: bonds (distance) C4'-P energy: -51.826 bonds (distance) P-C4' energy: -57.135 flat angles C4'-P-C4' energy: -58.089 flat angles P-C4'-P energy: -47.841 tors. eta vs tors. theta energy: -45.130 Dist. restrs. and SS energy: 5.570 (S_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: 5 Temperature: 1.150000 Total energy: -829.576248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.576248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.014542 (E_RNA) where: Base-Base interactions energy: -571.234 where: short stacking energy: -232.641 Base-Backbone interact. energy: -0.051 local terms energy: -258.729997 where: bonds (distance) C4'-P energy: -50.336 bonds (distance) P-C4' energy: -52.373 flat angles C4'-P-C4' energy: -61.921 flat angles P-C4'-P energy: -31.873 tors. eta vs tors. theta energy: -62.227 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -716.621705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.621705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.811587 (E_RNA) where: Base-Base interactions energy: -483.361 where: short stacking energy: -206.942 Base-Backbone interact. energy: -0.503 local terms energy: -241.947649 where: bonds (distance) C4'-P energy: -62.024 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -61.891 flat angles P-C4'-P energy: -29.455 tors. eta vs tors. theta energy: -43.195 Dist. restrs. and SS energy: 9.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -746.742878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.742878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.402709 (E_RNA) where: Base-Base interactions energy: -497.567 where: short stacking energy: -201.296 Base-Backbone interact. energy: -0.903 local terms energy: -252.932850 where: bonds (distance) C4'-P energy: -63.491 bonds (distance) P-C4' energy: -62.666 flat angles C4'-P-C4' energy: -52.186 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -41.537 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -671.594803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.594803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.621112 (E_RNA) where: Base-Base interactions energy: -456.081 where: short stacking energy: -186.062 Base-Backbone interact. energy: 0.202 local terms energy: -225.741643 where: bonds (distance) C4'-P energy: -51.303 bonds (distance) P-C4' energy: -59.043 flat angles C4'-P-C4' energy: -44.885 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -43.646 Dist. restrs. and SS energy: 10.026 (S_DIST_RNA) chem. 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: -651.177114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.177114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.216658 (E_RNA) where: Base-Base interactions energy: -445.141 where: short stacking energy: -183.487 Base-Backbone interact. energy: 3.623 local terms energy: -219.698862 where: bonds (distance) C4'-P energy: -43.276 bonds (distance) P-C4' energy: -55.422 flat angles C4'-P-C4' energy: -56.247 flat angles P-C4'-P energy: -37.435 tors. eta vs tors. theta energy: -27.319 Dist. restrs. and SS energy: 10.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -988.911259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.911259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.183320 (E_RNA) where: Base-Base interactions energy: -660.673 where: short stacking energy: -267.093 Base-Backbone interact. energy: 2.712 local terms energy: -333.221597 where: bonds (distance) C4'-P energy: -64.112 bonds (distance) P-C4' energy: -77.102 flat angles C4'-P-C4' energy: -69.172 flat angles P-C4'-P energy: -52.958 tors. eta vs tors. theta energy: -69.877 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -889.216088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.216088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.371107 (E_RNA) where: Base-Base interactions energy: -619.422 where: short stacking energy: -241.332 Base-Backbone interact. energy: 0.624 local terms energy: -289.572871 where: bonds (distance) C4'-P energy: -67.578 bonds (distance) P-C4' energy: -72.714 flat angles C4'-P-C4' energy: -62.991 flat angles P-C4'-P energy: -32.224 tors. eta vs tors. theta energy: -54.065 Dist. restrs. and SS energy: 19.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -906.594389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.594389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.184492 (E_RNA) where: Base-Base interactions energy: -588.524 where: short stacking energy: -262.571 Base-Backbone interact. energy: 0.632 local terms energy: -321.292835 where: bonds (distance) C4'-P energy: -58.551 bonds (distance) P-C4' energy: -69.377 flat angles C4'-P-C4' energy: -67.371 flat angles P-C4'-P energy: -50.504 tors. eta vs tors. theta energy: -75.491 Dist. restrs. and SS energy: 2.590 (S_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: -801.656513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.656513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.217162 (E_RNA) where: Base-Base interactions energy: -528.504 where: short stacking energy: -238.092 Base-Backbone interact. energy: -2.186 local terms energy: -281.527847 where: bonds (distance) C4'-P energy: -51.047 bonds (distance) P-C4' energy: -59.854 flat angles C4'-P-C4' energy: -64.801 flat angles P-C4'-P energy: -42.793 tors. eta vs tors. theta energy: -63.033 Dist. restrs. and SS energy: 10.561 (S_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: 6 Temperature: 1.100000 Total energy: -910.638714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.638714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.350850 (E_RNA) where: Base-Base interactions energy: -615.537 where: short stacking energy: -263.003 Base-Backbone interact. energy: -1.600 local terms energy: -294.214358 where: bonds (distance) C4'-P energy: -42.150 bonds (distance) P-C4' energy: -67.911 flat angles C4'-P-C4' energy: -66.383 flat angles P-C4'-P energy: -48.518 tors. eta vs tors. theta energy: -69.252 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -766.401973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.401973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.456906 (E_RNA) where: Base-Base interactions energy: -501.686 where: short stacking energy: -222.588 Base-Backbone interact. energy: 1.710 local terms energy: -268.480438 where: bonds (distance) C4'-P energy: -63.118 bonds (distance) P-C4' energy: -56.470 flat angles C4'-P-C4' energy: -65.079 flat angles P-C4'-P energy: -39.148 tors. eta vs tors. theta energy: -44.665 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -758.208867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.208867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.480719 (E_RNA) where: Base-Base interactions energy: -517.568 where: short stacking energy: -228.662 Base-Backbone interact. energy: -1.366 local terms energy: -244.546262 where: bonds (distance) C4'-P energy: -51.201 bonds (distance) P-C4' energy: -54.880 flat angles C4'-P-C4' energy: -56.577 flat angles P-C4'-P energy: -39.403 tors. eta vs tors. theta energy: -42.485 Dist. restrs. and SS energy: 5.272 (S_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: 6 Temperature: 1.250000 Total energy: -675.260839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.260839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.427905 (E_RNA) where: Base-Base interactions energy: -450.021 where: short stacking energy: -180.743 Base-Backbone interact. energy: -0.876 local terms energy: -230.530995 where: bonds (distance) C4'-P energy: -43.292 bonds (distance) P-C4' energy: -53.991 flat angles C4'-P-C4' energy: -41.143 flat angles P-C4'-P energy: -40.212 tors. eta vs tors. theta energy: -51.892 Dist. restrs. and SS energy: 6.167 (S_DIST_RNA) chem. 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: -726.325379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.325379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.515285 (E_RNA) where: Base-Base interactions energy: -490.347 where: short stacking energy: -204.287 Base-Backbone interact. energy: -0.966 local terms energy: -239.202794 where: bonds (distance) C4'-P energy: -60.913 bonds (distance) P-C4' energy: -50.986 flat angles C4'-P-C4' energy: -56.581 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -685.232166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.232166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.089399 (E_RNA) where: Base-Base interactions energy: -461.146 where: short stacking energy: -189.323 Base-Backbone interact. energy: 1.058 local terms energy: -230.001533 where: bonds (distance) C4'-P energy: -52.103 bonds (distance) P-C4' energy: -50.184 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -41.533 Dist. restrs. and SS energy: 4.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -988.810719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.810719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.130759 (E_RNA) where: Base-Base interactions energy: -661.478 where: short stacking energy: -278.575 Base-Backbone interact. energy: -0.610 local terms energy: -333.042229 where: bonds (distance) C4'-P energy: -60.118 bonds (distance) P-C4' energy: -65.934 flat angles C4'-P-C4' energy: -70.954 flat angles P-C4'-P energy: -54.278 tors. eta vs tors. theta energy: -81.758 Dist. restrs. and SS energy: 6.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -944.330908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.330908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.349955 (E_RNA) where: Base-Base interactions energy: -630.503 where: short stacking energy: -294.568 Base-Backbone interact. energy: 1.005 local terms energy: -316.851746 where: bonds (distance) C4'-P energy: -61.030 bonds (distance) P-C4' energy: -62.283 flat angles C4'-P-C4' energy: -69.394 flat angles P-C4'-P energy: -47.899 tors. eta vs tors. theta energy: -76.245 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -855.060920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.060920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.031522 (E_RNA) where: Base-Base interactions energy: -579.906 where: short stacking energy: -230.464 Base-Backbone interact. energy: 1.177 local terms energy: -294.302852 where: bonds (distance) C4'-P energy: -56.786 bonds (distance) P-C4' energy: -66.904 flat angles C4'-P-C4' energy: -60.427 flat angles P-C4'-P energy: -41.864 tors. eta vs tors. theta energy: -68.321 Dist. restrs. and SS energy: 17.971 (S_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: 7 Temperature: 1.050000 Total energy: -921.779467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.779467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.209111 (E_RNA) where: Base-Base interactions energy: -624.454 where: short stacking energy: -262.914 Base-Backbone interact. energy: 0.155 local terms energy: -298.910323 where: bonds (distance) C4'-P energy: -59.099 bonds (distance) P-C4' energy: -57.739 flat angles C4'-P-C4' energy: -66.670 flat angles P-C4'-P energy: -44.194 tors. eta vs tors. theta energy: -71.208 Dist. restrs. and SS energy: 1.430 (S_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: -799.315615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.315615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.739695 (E_RNA) where: Base-Base interactions energy: -519.972 where: short stacking energy: -248.715 Base-Backbone interact. energy: -1.034 local terms energy: -283.733904 where: bonds (distance) C4'-P energy: -59.920 bonds (distance) P-C4' energy: -51.397 flat angles C4'-P-C4' energy: -63.426 flat angles P-C4'-P energy: -40.139 tors. eta vs tors. theta energy: -68.851 Dist. restrs. and SS energy: 5.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -789.553354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.553354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.563900 (E_RNA) where: Base-Base interactions energy: -522.096 where: short stacking energy: -223.746 Base-Backbone interact. energy: -0.485 local terms energy: -272.982798 where: bonds (distance) C4'-P energy: -57.542 bonds (distance) P-C4' energy: -52.344 flat angles C4'-P-C4' energy: -67.949 flat angles P-C4'-P energy: -42.171 tors. eta vs tors. theta energy: -52.976 Dist. restrs. and SS energy: 6.011 (S_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: 7 Temperature: 1.200000 Total energy: -827.748281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.748281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.617425 (E_RNA) where: Base-Base interactions energy: -538.818 where: short stacking energy: -218.659 Base-Backbone interact. energy: -1.482 local terms energy: -288.318285 where: bonds (distance) C4'-P energy: -62.497 bonds (distance) P-C4' energy: -55.014 flat angles C4'-P-C4' energy: -68.997 flat angles P-C4'-P energy: -43.522 tors. eta vs tors. theta energy: -58.288 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -778.948395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.948395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.098152 (E_RNA) where: Base-Base interactions energy: -530.026 where: short stacking energy: -225.306 Base-Backbone interact. energy: -1.592 local terms energy: -253.479757 where: bonds (distance) C4'-P energy: -49.525 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -61.189 flat angles P-C4'-P energy: -40.773 tors. eta vs tors. theta energy: -57.785 Dist. restrs. and SS energy: 6.150 (S_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: 7 Temperature: 1.300000 Total energy: -694.102411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.102411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.086046 (E_RNA) where: Base-Base interactions energy: -467.791 where: short stacking energy: -207.758 Base-Backbone interact. energy: -2.587 local terms energy: -225.707611 where: bonds (distance) C4'-P energy: -42.842 bonds (distance) P-C4' energy: -48.972 flat angles C4'-P-C4' energy: -54.047 flat angles P-C4'-P energy: -37.818 tors. eta vs tors. theta energy: -42.028 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -711.204411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.204411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.611467 (E_RNA) where: Base-Base interactions energy: -504.265 where: short stacking energy: -195.009 Base-Backbone interact. energy: 1.897 local terms energy: -214.243750 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -51.364 flat angles P-C4'-P energy: -44.375 tors. eta vs tors. theta energy: -36.014 Dist. restrs. and SS energy: 5.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -991.325606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.325606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.982233 (E_RNA) where: Base-Base interactions energy: -676.653 where: short stacking energy: -284.251 Base-Backbone interact. energy: 3.160 local terms energy: -326.488570 where: bonds (distance) C4'-P energy: -61.073 bonds (distance) P-C4' energy: -72.740 flat angles C4'-P-C4' energy: -66.070 flat angles P-C4'-P energy: -50.375 tors. eta vs tors. theta energy: -76.231 Dist. restrs. and SS energy: 8.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -919.474714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.474714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.619399 (E_RNA) where: Base-Base interactions energy: -610.414 where: short stacking energy: -255.169 Base-Backbone interact. energy: 0.170 local terms energy: -310.375682 where: bonds (distance) C4'-P energy: -55.396 bonds (distance) P-C4' energy: -67.564 flat angles C4'-P-C4' energy: -69.484 flat angles P-C4'-P energy: -45.524 tors. eta vs tors. theta energy: -72.407 Dist. restrs. and SS energy: 1.145 (S_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: 8 Temperature: 1.000000 Total energy: -973.919430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.919430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.117645 (E_RNA) where: Base-Base interactions energy: -645.837 where: short stacking energy: -270.356 Base-Backbone interact. energy: 0.456 local terms energy: -330.737015 where: bonds (distance) C4'-P energy: -74.078 bonds (distance) P-C4' energy: -67.316 flat angles C4'-P-C4' energy: -70.030 flat angles P-C4'-P energy: -47.504 tors. eta vs tors. theta energy: -71.808 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -821.328601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.328601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.260360 (E_RNA) where: Base-Base interactions energy: -550.644 where: short stacking energy: -259.029 Base-Backbone interact. energy: 1.053 local terms energy: -285.669660 where: bonds (distance) C4'-P energy: -45.314 bonds (distance) P-C4' energy: -61.492 flat angles C4'-P-C4' energy: -69.063 flat angles P-C4'-P energy: -46.183 tors. eta vs tors. theta energy: -63.619 Dist. restrs. and SS energy: 13.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -852.654007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.654007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.564593 (E_RNA) where: Base-Base interactions energy: -582.175 where: short stacking energy: -247.375 Base-Backbone interact. energy: 0.565 local terms energy: -272.954008 where: bonds (distance) C4'-P energy: -55.897 bonds (distance) P-C4' energy: -54.673 flat angles C4'-P-C4' energy: -66.013 flat angles P-C4'-P energy: -38.457 tors. eta vs tors. theta energy: -57.914 Dist. restrs. and SS energy: 1.911 (S_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: -768.934809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.934809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.048377 (E_RNA) where: Base-Base interactions energy: -497.753 where: short stacking energy: -226.237 Base-Backbone interact. energy: -1.410 local terms energy: -281.885250 where: bonds (distance) C4'-P energy: -56.021 bonds (distance) P-C4' energy: -56.401 flat angles C4'-P-C4' energy: -64.707 flat angles P-C4'-P energy: -44.778 tors. eta vs tors. theta energy: -59.979 Dist. restrs. and SS energy: 12.114 (S_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: 8 Temperature: 1.200000 Total energy: -829.587504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.587504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.648001 (E_RNA) where: Base-Base interactions energy: -554.356 where: short stacking energy: -236.562 Base-Backbone interact. energy: 1.701 local terms energy: -277.992937 where: bonds (distance) C4'-P energy: -46.895 bonds (distance) P-C4' energy: -52.889 flat angles C4'-P-C4' energy: -74.333 flat angles P-C4'-P energy: -32.153 tors. eta vs tors. theta energy: -71.723 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -741.368488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.368488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.501827 (E_RNA) where: Base-Base interactions energy: -522.764 where: short stacking energy: -226.369 Base-Backbone interact. energy: 0.874 local terms energy: -220.611486 where: bonds (distance) C4'-P energy: -50.382 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -60.267 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -715.847819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.847819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.200148 (E_RNA) where: Base-Base interactions energy: -490.375 where: short stacking energy: -195.499 Base-Backbone interact. energy: -1.100 local terms energy: -228.724943 where: bonds (distance) C4'-P energy: -50.731 bonds (distance) P-C4' energy: -51.936 flat angles C4'-P-C4' energy: -56.465 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -713.039255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.039255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.441920 (E_RNA) where: Base-Base interactions energy: -484.908 where: short stacking energy: -208.175 Base-Backbone interact. energy: 1.514 local terms energy: -232.047396 where: bonds (distance) C4'-P energy: -55.290 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -49.427 flat angles P-C4'-P energy: -37.512 tors. eta vs tors. theta energy: -42.870 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1012.447059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.447059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.656806 (E_RNA) where: Base-Base interactions energy: -676.859 where: short stacking energy: -301.567 Base-Backbone interact. energy: -3.724 local terms energy: -339.074108 where: bonds (distance) C4'-P energy: -65.817 bonds (distance) P-C4' energy: -65.902 flat angles C4'-P-C4' energy: -71.541 flat angles P-C4'-P energy: -49.159 tors. eta vs tors. theta energy: -86.656 Dist. restrs. and SS energy: 7.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1006.694614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.694614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.604007 (E_RNA) where: Base-Base interactions energy: -687.575 where: short stacking energy: -286.973 Base-Backbone interact. energy: -0.131 local terms energy: -320.897571 where: bonds (distance) C4'-P energy: -67.488 bonds (distance) P-C4' energy: -67.682 flat angles C4'-P-C4' energy: -59.625 flat angles P-C4'-P energy: -43.800 tors. eta vs tors. theta energy: -82.301 Dist. restrs. and SS energy: 1.909 (S_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: 9 Temperature: 1.000000 Total energy: -918.733707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.733707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.064780 (E_RNA) where: Base-Base interactions energy: -599.921 where: short stacking energy: -266.690 Base-Backbone interact. energy: -0.275 local terms energy: -321.868543 where: bonds (distance) C4'-P energy: -71.337 bonds (distance) P-C4' energy: -62.648 flat angles C4'-P-C4' energy: -70.618 flat angles P-C4'-P energy: -47.737 tors. eta vs tors. theta energy: -69.529 Dist. restrs. and SS energy: 3.331 (S_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: 9 Temperature: 1.050000 Total energy: -889.934074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.934074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.167415 (E_RNA) where: Base-Base interactions energy: -606.031 where: short stacking energy: -278.530 Base-Backbone interact. energy: -0.918 local terms energy: -286.218519 where: bonds (distance) C4'-P energy: -58.734 bonds (distance) P-C4' energy: -57.935 flat angles C4'-P-C4' energy: -66.411 flat angles P-C4'-P energy: -41.175 tors. eta vs tors. theta energy: -61.963 Dist. restrs. and SS energy: 3.233 (S_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: 9 Temperature: 1.100000 Total energy: -794.353085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.353085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.371106 (E_RNA) where: Base-Base interactions energy: -546.339 where: short stacking energy: -238.578 Base-Backbone interact. energy: -0.176 local terms energy: -261.856402 where: bonds (distance) C4'-P energy: -58.853 bonds (distance) P-C4' energy: -52.034 flat angles C4'-P-C4' energy: -59.989 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -60.064 Dist. restrs. and SS energy: 14.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -810.162033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.162033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.078510 (E_RNA) where: Base-Base interactions energy: -548.519 where: short stacking energy: -233.166 Base-Backbone interact. energy: -1.305 local terms energy: -261.254451 where: bonds (distance) C4'-P energy: -48.555 bonds (distance) P-C4' energy: -57.828 flat angles C4'-P-C4' energy: -58.466 flat angles P-C4'-P energy: -41.099 tors. eta vs tors. theta energy: -55.307 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. 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: -733.138633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.138633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.866776 (E_RNA) where: Base-Base interactions energy: -479.678 where: short stacking energy: -214.655 Base-Backbone interact. energy: -0.729 local terms energy: -263.459854 where: bonds (distance) C4'-P energy: -55.439 bonds (distance) P-C4' energy: -38.690 flat angles C4'-P-C4' energy: -66.598 flat angles P-C4'-P energy: -42.164 tors. eta vs tors. theta energy: -60.569 Dist. restrs. and SS energy: 10.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -752.305576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.305576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.667267 (E_RNA) where: Base-Base interactions energy: -521.269 where: short stacking energy: -218.135 Base-Backbone interact. energy: -1.637 local terms energy: -233.761359 where: bonds (distance) C4'-P energy: -50.829 bonds (distance) P-C4' energy: -46.424 flat angles C4'-P-C4' energy: -58.584 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -41.275 Dist. restrs. and SS energy: 4.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -755.222038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.222038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.518192 (E_RNA) where: Base-Base interactions energy: -517.238 where: short stacking energy: -219.312 Base-Backbone interact. energy: -0.991 local terms energy: -241.288935 where: bonds (distance) C4'-P energy: -52.736 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -62.639 flat angles P-C4'-P energy: -36.666 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -768.398489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.398489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.047479 (E_RNA) where: Base-Base interactions energy: -536.268 where: short stacking energy: -230.023 Base-Backbone interact. energy: -0.378 local terms energy: -236.401493 where: bonds (distance) C4'-P energy: -33.925 bonds (distance) P-C4' energy: -49.931 flat angles C4'-P-C4' energy: -61.422 flat angles P-C4'-P energy: -35.464 tors. eta vs tors. theta energy: -55.660 Dist. restrs. and SS energy: 4.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1038.781474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.781474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.489697 (E_RNA) where: Base-Base interactions energy: -710.318 where: short stacking energy: -306.317 Base-Backbone interact. energy: -2.120 local terms energy: -334.050984 where: bonds (distance) C4'-P energy: -63.319 bonds (distance) P-C4' energy: -52.976 flat angles C4'-P-C4' energy: -78.237 flat angles P-C4'-P energy: -51.824 tors. eta vs tors. theta energy: -87.694 Dist. restrs. and SS energy: 7.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -1009.535842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.535842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.358889 (E_RNA) where: Base-Base interactions energy: -688.401 where: short stacking energy: -295.550 Base-Backbone interact. energy: -0.785 local terms energy: -322.172988 where: bonds (distance) C4'-P energy: -58.787 bonds (distance) P-C4' energy: -61.459 flat angles C4'-P-C4' energy: -68.112 flat angles P-C4'-P energy: -51.132 tors. eta vs tors. theta energy: -82.682 Dist. restrs. and SS energy: 1.823 (S_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: 10 Temperature: 1.000000 Total energy: -956.634812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.634812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.597636 (E_RNA) where: Base-Base interactions energy: -648.163 where: short stacking energy: -278.492 Base-Backbone interact. energy: 1.580 local terms energy: -312.014570 where: bonds (distance) C4'-P energy: -60.076 bonds (distance) P-C4' energy: -65.377 flat angles C4'-P-C4' energy: -70.212 flat angles P-C4'-P energy: -53.922 tors. eta vs tors. theta energy: -62.428 Dist. restrs. and SS energy: 1.963 (S_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: 10 Temperature: 1.050000 Total energy: -950.515635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.515635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.940701 (E_RNA) where: Base-Base interactions energy: -646.727 where: short stacking energy: -274.756 Base-Backbone interact. energy: -1.263 local terms energy: -302.950720 where: bonds (distance) C4'-P energy: -54.657 bonds (distance) P-C4' energy: -66.247 flat angles C4'-P-C4' energy: -65.962 flat angles P-C4'-P energy: -41.350 tors. eta vs tors. theta energy: -74.735 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -932.016857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.016857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.366366 (E_RNA) where: Base-Base interactions energy: -628.936 where: short stacking energy: -264.686 Base-Backbone interact. energy: 0.708 local terms energy: -304.138198 where: bonds (distance) C4'-P energy: -60.231 bonds (distance) P-C4' energy: -60.805 flat angles C4'-P-C4' energy: -69.387 flat angles P-C4'-P energy: -46.373 tors. eta vs tors. theta energy: -67.342 Dist. restrs. and SS energy: 0.350 (S_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: 10 Temperature: 1.150000 Total energy: -804.983164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.983164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.983857 (E_RNA) where: Base-Base interactions energy: -563.276 where: short stacking energy: -236.457 Base-Backbone interact. energy: 2.117 local terms energy: -258.824998 where: bonds (distance) C4'-P energy: -53.058 bonds (distance) P-C4' energy: -52.166 flat angles C4'-P-C4' energy: -58.724 flat angles P-C4'-P energy: -39.003 tors. eta vs tors. theta energy: -55.875 Dist. restrs. and SS energy: 15.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -764.789621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.789621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.063745 (E_RNA) where: Base-Base interactions energy: -506.614 where: short stacking energy: -224.354 Base-Backbone interact. energy: -0.996 local terms energy: -263.454186 where: bonds (distance) C4'-P energy: -52.152 bonds (distance) P-C4' energy: -59.797 flat angles C4'-P-C4' energy: -63.132 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -54.953 Dist. restrs. and SS energy: 6.274 (S_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: -734.379817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.379817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.000898 (E_RNA) where: Base-Base interactions energy: -494.513 where: short stacking energy: -214.461 Base-Backbone interact. energy: -0.052 local terms energy: -242.435672 where: bonds (distance) C4'-P energy: -56.424 bonds (distance) P-C4' energy: -53.772 flat angles C4'-P-C4' energy: -53.393 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -764.957998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.957998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.555911 (E_RNA) where: Base-Base interactions energy: -504.770 where: short stacking energy: -213.082 Base-Backbone interact. energy: -1.028 local terms energy: -262.757919 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -62.068 flat angles C4'-P-C4' energy: -65.465 flat angles P-C4'-P energy: -37.055 tors. eta vs tors. theta energy: -53.738 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. 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: -719.291999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.291999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.532969 (E_RNA) where: Base-Base interactions energy: -480.398 where: short stacking energy: -214.490 Base-Backbone interact. energy: -1.211 local terms energy: -240.923971 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -50.151 flat angles C4'-P-C4' energy: -60.456 flat angles P-C4'-P energy: -36.093 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1020.665720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.665720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.085800 (E_RNA) where: Base-Base interactions energy: -702.113 where: short stacking energy: -308.119 Base-Backbone interact. energy: 0.894 local terms energy: -326.867497 where: bonds (distance) C4'-P energy: -57.897 bonds (distance) P-C4' energy: -62.319 flat angles C4'-P-C4' energy: -69.043 flat angles P-C4'-P energy: -50.095 tors. eta vs tors. theta energy: -87.514 Dist. restrs. and SS energy: 7.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1016.802282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.802282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.040701 (E_RNA) where: Base-Base interactions energy: -684.622 where: short stacking energy: -303.942 Base-Backbone interact. energy: -1.721 local terms energy: -332.697983 where: bonds (distance) C4'-P energy: -61.601 bonds (distance) P-C4' energy: -71.331 flat angles C4'-P-C4' energy: -71.550 flat angles P-C4'-P energy: -48.726 tors. eta vs tors. theta energy: -79.490 Dist. restrs. and SS energy: 2.238 (S_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: 11 Temperature: 1.000000 Total energy: -962.277508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.277508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.485175 (E_RNA) where: Base-Base interactions energy: -660.713 where: short stacking energy: -272.603 Base-Backbone interact. energy: -0.941 local terms energy: -301.831665 where: bonds (distance) C4'-P energy: -60.859 bonds (distance) P-C4' energy: -55.230 flat angles C4'-P-C4' energy: -66.300 flat angles P-C4'-P energy: -48.335 tors. eta vs tors. theta energy: -71.108 Dist. restrs. and SS energy: 1.208 (S_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: 11 Temperature: 1.050000 Total energy: -974.904681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.904681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.680808 (E_RNA) where: Base-Base interactions energy: -675.751 where: short stacking energy: -282.191 Base-Backbone interact. energy: -0.576 local terms energy: -299.353847 where: bonds (distance) C4'-P energy: -62.293 bonds (distance) P-C4' energy: -57.218 flat angles C4'-P-C4' energy: -68.095 flat angles P-C4'-P energy: -44.675 tors. eta vs tors. theta energy: -67.073 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -926.464918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.464918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.244152 (E_RNA) where: Base-Base interactions energy: -630.233 where: short stacking energy: -281.360 Base-Backbone interact. energy: 0.631 local terms energy: -297.641690 where: bonds (distance) C4'-P energy: -58.030 bonds (distance) P-C4' energy: -57.893 flat angles C4'-P-C4' energy: -57.983 flat angles P-C4'-P energy: -37.650 tors. eta vs tors. theta energy: -86.086 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -813.908278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.908278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.269360 (E_RNA) where: Base-Base interactions energy: -554.534 where: short stacking energy: -226.166 Base-Backbone interact. energy: -1.376 local terms energy: -260.358492 where: bonds (distance) C4'-P energy: -48.441 bonds (distance) P-C4' energy: -48.022 flat angles C4'-P-C4' energy: -59.188 flat angles P-C4'-P energy: -41.324 tors. eta vs tors. theta energy: -63.383 Dist. restrs. and SS energy: 2.361 (S_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: 11 Temperature: 1.200000 Total energy: -800.748891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.748891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.124760 (E_RNA) where: Base-Base interactions energy: -554.292 where: short stacking energy: -228.815 Base-Backbone interact. energy: -0.216 local terms energy: -256.616431 where: bonds (distance) C4'-P energy: -53.447 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -67.671 flat angles P-C4'-P energy: -43.966 tors. eta vs tors. theta energy: -46.518 Dist. restrs. and SS energy: 10.376 (S_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: 11 Temperature: 1.250000 Total energy: -752.279609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.279609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.231132 (E_RNA) where: Base-Base interactions energy: -494.964 where: short stacking energy: -219.809 Base-Backbone interact. energy: 1.091 local terms energy: -267.358459 where: bonds (distance) C4'-P energy: -48.813 bonds (distance) P-C4' energy: -56.211 flat angles C4'-P-C4' energy: -65.306 flat angles P-C4'-P energy: -37.006 tors. eta vs tors. theta energy: -60.023 Dist. restrs. and SS energy: 8.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -745.606941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.606941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.998407 (E_RNA) where: Base-Base interactions energy: -529.740 where: short stacking energy: -206.208 Base-Backbone interact. energy: -0.784 local terms energy: -215.474079 where: bonds (distance) C4'-P energy: -59.722 bonds (distance) P-C4' energy: -38.781 flat angles C4'-P-C4' energy: -49.100 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -41.699 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. 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: -735.545864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.545864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.803614 (E_RNA) where: Base-Base interactions energy: -507.221 where: short stacking energy: -213.804 Base-Backbone interact. energy: -1.111 local terms energy: -232.471427 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -55.174 flat angles C4'-P-C4' energy: -57.778 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 5.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1041.060007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.060007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.918160 (E_RNA) where: Base-Base interactions energy: -711.556 where: short stacking energy: -309.057 Base-Backbone interact. energy: -0.671 local terms energy: -329.691232 where: bonds (distance) C4'-P energy: -67.704 bonds (distance) P-C4' energy: -59.971 flat angles C4'-P-C4' energy: -70.903 flat angles P-C4'-P energy: -43.081 tors. eta vs tors. theta energy: -88.032 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -985.385207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.385207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.129161 (E_RNA) where: Base-Base interactions energy: -662.028 where: short stacking energy: -293.730 Base-Backbone interact. energy: 0.772 local terms energy: -332.872816 where: bonds (distance) C4'-P energy: -62.179 bonds (distance) P-C4' energy: -63.954 flat angles C4'-P-C4' energy: -70.298 flat angles P-C4'-P energy: -50.935 tors. eta vs tors. theta energy: -85.507 Dist. restrs. and SS energy: 8.744 (S_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: 12 Temperature: 1.000000 Total energy: -959.870608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.870608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.396180 (E_RNA) where: Base-Base interactions energy: -656.912 where: short stacking energy: -271.793 Base-Backbone interact. energy: -1.255 local terms energy: -302.228788 where: bonds (distance) C4'-P energy: -57.825 bonds (distance) P-C4' energy: -65.714 flat angles C4'-P-C4' energy: -62.140 flat angles P-C4'-P energy: -50.993 tors. eta vs tors. theta energy: -65.556 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -919.811416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.811416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.073206 (E_RNA) where: Base-Base interactions energy: -627.925 where: short stacking energy: -266.740 Base-Backbone interact. energy: -1.682 local terms energy: -292.466180 where: bonds (distance) C4'-P energy: -55.663 bonds (distance) P-C4' energy: -53.463 flat angles C4'-P-C4' energy: -71.233 flat angles P-C4'-P energy: -40.339 tors. eta vs tors. theta energy: -71.767 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -912.262938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.262938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.963861 (E_RNA) where: Base-Base interactions energy: -607.859 where: short stacking energy: -272.609 Base-Backbone interact. energy: -0.213 local terms energy: -305.891913 where: bonds (distance) C4'-P energy: -49.524 bonds (distance) P-C4' energy: -71.891 flat angles C4'-P-C4' energy: -67.780 flat angles P-C4'-P energy: -47.293 tors. eta vs tors. theta energy: -69.404 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -847.980202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.980202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.702125 (E_RNA) where: Base-Base interactions energy: -564.749 where: short stacking energy: -230.094 Base-Backbone interact. energy: -0.991 local terms energy: -285.962521 where: bonds (distance) C4'-P energy: -60.408 bonds (distance) P-C4' energy: -52.894 flat angles C4'-P-C4' energy: -69.160 flat angles P-C4'-P energy: -37.826 tors. eta vs tors. theta energy: -65.675 Dist. restrs. and SS energy: 3.722 (S_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: 12 Temperature: 1.200000 Total energy: -780.874301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.874301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.714161 (E_RNA) where: Base-Base interactions energy: -544.184 where: short stacking energy: -227.549 Base-Backbone interact. energy: -0.380 local terms energy: -242.150376 where: bonds (distance) C4'-P energy: -45.854 bonds (distance) P-C4' energy: -58.514 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -38.140 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 5.840 (S_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: 12 Temperature: 1.250000 Total energy: -753.452287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.452287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.187679 (E_RNA) where: Base-Base interactions energy: -516.400 where: short stacking energy: -221.787 Base-Backbone interact. energy: 2.218 local terms energy: -250.005043 where: bonds (distance) C4'-P energy: -53.750 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -54.240 flat angles P-C4'-P energy: -38.239 tors. eta vs tors. theta energy: -59.338 Dist. restrs. and SS energy: 10.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -753.311180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.311180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.358339 (E_RNA) where: Base-Base interactions energy: -519.418 where: short stacking energy: -218.451 Base-Backbone interact. energy: -1.952 local terms energy: -234.988290 where: bonds (distance) C4'-P energy: -43.618 bonds (distance) P-C4' energy: -49.964 flat angles C4'-P-C4' energy: -56.460 flat angles P-C4'-P energy: -30.134 tors. eta vs tors. theta energy: -54.812 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -724.038160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.038160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.188278 (E_RNA) where: Base-Base interactions energy: -475.462 where: short stacking energy: -196.833 Base-Backbone interact. energy: 1.999 local terms energy: -255.725163 where: bonds (distance) C4'-P energy: -46.867 bonds (distance) P-C4' energy: -53.891 flat angles C4'-P-C4' energy: -61.620 flat angles P-C4'-P energy: -40.203 tors. eta vs tors. theta energy: -53.144 Dist. restrs. and SS energy: 5.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1049.830967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.830967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.542623 (E_RNA) where: Base-Base interactions energy: -712.494 where: short stacking energy: -290.406 Base-Backbone interact. energy: -0.389 local terms energy: -338.658878 where: bonds (distance) C4'-P energy: -60.757 bonds (distance) P-C4' energy: -65.072 flat angles C4'-P-C4' energy: -71.103 flat angles P-C4'-P energy: -57.010 tors. eta vs tors. theta energy: -84.717 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -985.975294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.975294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.631868 (E_RNA) where: Base-Base interactions energy: -657.689 where: short stacking energy: -297.960 Base-Backbone interact. energy: -1.595 local terms energy: -333.348129 where: bonds (distance) C4'-P energy: -60.781 bonds (distance) P-C4' energy: -66.719 flat angles C4'-P-C4' energy: -73.989 flat angles P-C4'-P energy: -47.072 tors. eta vs tors. theta energy: -84.788 Dist. restrs. and SS energy: 6.657 (S_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: 13 Temperature: 1.000000 Total energy: -991.753507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.753507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.863412 (E_RNA) where: Base-Base interactions energy: -674.140 where: short stacking energy: -280.911 Base-Backbone interact. energy: -1.117 local terms energy: -316.606806 where: bonds (distance) C4'-P energy: -61.221 bonds (distance) P-C4' energy: -53.877 flat angles C4'-P-C4' energy: -74.324 flat angles P-C4'-P energy: -45.167 tors. eta vs tors. theta energy: -82.017 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -928.166494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.166494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.539894 (E_RNA) where: Base-Base interactions energy: -613.139 where: short stacking energy: -268.413 Base-Backbone interact. energy: -1.105 local terms energy: -314.296101 where: bonds (distance) C4'-P energy: -65.040 bonds (distance) P-C4' energy: -59.366 flat angles C4'-P-C4' energy: -66.096 flat angles P-C4'-P energy: -53.579 tors. eta vs tors. theta energy: -70.214 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -916.964166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.964166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.071471 (E_RNA) where: Base-Base interactions energy: -630.899 where: short stacking energy: -281.981 Base-Backbone interact. energy: -1.539 local terms energy: -284.633692 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -57.073 flat angles C4'-P-C4' energy: -60.443 flat angles P-C4'-P energy: -47.898 tors. eta vs tors. theta energy: -76.619 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -881.947098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.947098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.730857 (E_RNA) where: Base-Base interactions energy: -601.253 where: short stacking energy: -251.775 Base-Backbone interact. energy: -1.680 local terms energy: -281.798019 where: bonds (distance) C4'-P energy: -66.105 bonds (distance) P-C4' energy: -53.916 flat angles C4'-P-C4' energy: -58.252 flat angles P-C4'-P energy: -42.396 tors. eta vs tors. theta energy: -61.129 Dist. restrs. and SS energy: 2.784 (S_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: -814.709693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.709693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.636073 (E_RNA) where: Base-Base interactions energy: -581.278 where: short stacking energy: -230.427 Base-Backbone interact. energy: -1.445 local terms energy: -240.913832 where: bonds (distance) C4'-P energy: -45.633 bonds (distance) P-C4' energy: -57.626 flat angles C4'-P-C4' energy: -55.872 flat angles P-C4'-P energy: -34.902 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 8.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -809.843607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.843607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.646860 (E_RNA) where: Base-Base interactions energy: -561.169 where: short stacking energy: -243.621 Base-Backbone interact. energy: -0.876 local terms energy: -252.601422 where: bonds (distance) C4'-P energy: -47.357 bonds (distance) P-C4' energy: -51.938 flat angles C4'-P-C4' energy: -51.535 flat angles P-C4'-P energy: -35.935 tors. eta vs tors. theta energy: -65.836 Dist. restrs. and SS energy: 4.803 (S_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: 13 Temperature: 1.300000 Total energy: -718.048030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.048030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.416322 (E_RNA) where: Base-Base interactions energy: -477.550 where: short stacking energy: -199.244 Base-Backbone interact. energy: -0.688 local terms energy: -243.178074 where: bonds (distance) C4'-P energy: -53.863 bonds (distance) P-C4' energy: -53.614 flat angles C4'-P-C4' energy: -46.413 flat angles P-C4'-P energy: -44.405 tors. eta vs tors. theta energy: -44.882 Dist. restrs. and SS energy: 3.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -752.022560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.022560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.520617 (E_RNA) where: Base-Base interactions energy: -528.112 where: short stacking energy: -194.744 Base-Backbone interact. energy: 5.655 local terms energy: -237.063852 where: bonds (distance) C4'-P energy: -52.093 bonds (distance) P-C4' energy: -49.922 flat angles C4'-P-C4' energy: -50.074 flat angles P-C4'-P energy: -37.185 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 7.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1059.550587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.550587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.623969 (E_RNA) where: Base-Base interactions energy: -705.631 where: short stacking energy: -310.825 Base-Backbone interact. energy: -0.856 local terms energy: -355.136765 where: bonds (distance) C4'-P energy: -62.458 bonds (distance) P-C4' energy: -74.554 flat angles C4'-P-C4' energy: -78.417 flat angles P-C4'-P energy: -52.891 tors. eta vs tors. theta energy: -86.818 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -995.473982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.473982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.697848 (E_RNA) where: Base-Base interactions energy: -689.799 where: short stacking energy: -280.951 Base-Backbone interact. energy: 1.299 local terms energy: -315.198006 where: bonds (distance) C4'-P energy: -62.177 bonds (distance) P-C4' energy: -52.405 flat angles C4'-P-C4' energy: -66.659 flat angles P-C4'-P energy: -58.735 tors. eta vs tors. theta energy: -75.223 Dist. restrs. and SS energy: 8.224 (S_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: 14 Temperature: 1.000000 Total energy: -987.479985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.479985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.056052 (E_RNA) where: Base-Base interactions energy: -675.775 where: short stacking energy: -295.297 Base-Backbone interact. energy: 1.795 local terms energy: -314.076106 where: bonds (distance) C4'-P energy: -52.067 bonds (distance) P-C4' energy: -66.253 flat angles C4'-P-C4' energy: -75.937 flat angles P-C4'-P energy: -43.444 tors. eta vs tors. theta energy: -76.376 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -959.666702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.666702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.831841 (E_RNA) where: Base-Base interactions energy: -642.123 where: short stacking energy: -292.841 Base-Backbone interact. energy: -0.007 local terms energy: -318.701867 where: bonds (distance) C4'-P energy: -52.704 bonds (distance) P-C4' energy: -64.174 flat angles C4'-P-C4' energy: -71.659 flat angles P-C4'-P energy: -47.826 tors. eta vs tors. theta energy: -82.338 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. 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: -904.186804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.186804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.705723 (E_RNA) where: Base-Base interactions energy: -600.564 where: short stacking energy: -249.869 Base-Backbone interact. energy: -0.878 local terms energy: -303.263786 where: bonds (distance) C4'-P energy: -60.783 bonds (distance) P-C4' energy: -57.836 flat angles C4'-P-C4' energy: -65.515 flat angles P-C4'-P energy: -47.736 tors. eta vs tors. theta energy: -71.394 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -931.713434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.713434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.033544 (E_RNA) where: Base-Base interactions energy: -625.591 where: short stacking energy: -265.752 Base-Backbone interact. energy: -1.576 local terms energy: -307.866924 where: bonds (distance) C4'-P energy: -59.766 bonds (distance) P-C4' energy: -59.081 flat angles C4'-P-C4' energy: -62.916 flat angles P-C4'-P energy: -44.141 tors. eta vs tors. theta energy: -81.964 Dist. restrs. and SS energy: 3.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -803.604300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.604300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.928358 (E_RNA) where: Base-Base interactions energy: -546.460 where: short stacking energy: -255.935 Base-Backbone interact. energy: 0.210 local terms energy: -259.677530 where: bonds (distance) C4'-P energy: -47.543 bonds (distance) P-C4' energy: -56.132 flat angles C4'-P-C4' energy: -62.925 flat angles P-C4'-P energy: -35.321 tors. eta vs tors. theta energy: -57.756 Dist. restrs. and SS energy: 2.324 (S_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: -767.556571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.556571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.501706 (E_RNA) where: Base-Base interactions energy: -534.862 where: short stacking energy: -222.866 Base-Backbone interact. energy: -0.524 local terms energy: -248.115826 where: bonds (distance) C4'-P energy: -49.658 bonds (distance) P-C4' energy: -60.943 flat angles C4'-P-C4' energy: -63.244 flat angles P-C4'-P energy: -34.094 tors. eta vs tors. theta energy: -40.176 Dist. restrs. and SS energy: 15.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -798.759327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.759327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.640451 (E_RNA) where: Base-Base interactions energy: -558.926 where: short stacking energy: -234.130 Base-Backbone interact. energy: -0.281 local terms energy: -242.433409 where: bonds (distance) C4'-P energy: -49.584 bonds (distance) P-C4' energy: -61.066 flat angles C4'-P-C4' energy: -44.164 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -61.062 Dist. restrs. and SS energy: 2.881 (S_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: 14 Temperature: 1.350000 Total energy: -678.055178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.055178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.478028 (E_RNA) where: Base-Base interactions energy: -464.655 where: short stacking energy: -197.972 Base-Backbone interact. energy: 0.850 local terms energy: -226.672817 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -66.808 flat angles C4'-P-C4' energy: -54.828 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 12.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1061.854233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.854233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.797747 (E_RNA) where: Base-Base interactions energy: -712.449 where: short stacking energy: -314.674 Base-Backbone interact. energy: -1.789 local terms energy: -349.559543 where: bonds (distance) C4'-P energy: -67.194 bonds (distance) P-C4' energy: -71.412 flat angles C4'-P-C4' energy: -76.372 flat angles P-C4'-P energy: -47.511 tors. eta vs tors. theta energy: -87.071 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -989.179718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.179718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.139904 (E_RNA) where: Base-Base interactions energy: -679.176 where: short stacking energy: -281.718 Base-Backbone interact. energy: -1.304 local terms energy: -314.659769 where: bonds (distance) C4'-P energy: -61.784 bonds (distance) P-C4' energy: -61.244 flat angles C4'-P-C4' energy: -66.911 flat angles P-C4'-P energy: -54.023 tors. eta vs tors. theta energy: -70.698 Dist. restrs. and SS energy: 5.960 (S_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: -1021.760425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.760425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.504910 (E_RNA) where: Base-Base interactions energy: -693.759 where: short stacking energy: -296.565 Base-Backbone interact. energy: -1.747 local terms energy: -326.999202 where: bonds (distance) C4'-P energy: -66.005 bonds (distance) P-C4' energy: -58.433 flat angles C4'-P-C4' energy: -72.340 flat angles P-C4'-P energy: -46.357 tors. eta vs tors. theta energy: -83.864 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -964.190420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.190420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.583844 (E_RNA) where: Base-Base interactions energy: -652.111 where: short stacking energy: -287.711 Base-Backbone interact. energy: -2.286 local terms energy: -310.186100 where: bonds (distance) C4'-P energy: -61.208 bonds (distance) P-C4' energy: -62.307 flat angles C4'-P-C4' energy: -65.563 flat angles P-C4'-P energy: -39.065 tors. eta vs tors. theta energy: -82.043 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -938.894849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.894849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.526005 (E_RNA) where: Base-Base interactions energy: -647.654 where: short stacking energy: -284.116 Base-Backbone interact. energy: -1.315 local terms energy: -290.557102 where: bonds (distance) C4'-P energy: -47.536 bonds (distance) P-C4' energy: -49.634 flat angles C4'-P-C4' energy: -66.152 flat angles P-C4'-P energy: -47.325 tors. eta vs tors. theta energy: -79.911 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -905.843386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.843386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.031600 (E_RNA) where: Base-Base interactions energy: -614.571 where: short stacking energy: -268.571 Base-Backbone interact. energy: -1.734 local terms energy: -293.726712 where: bonds (distance) C4'-P energy: -58.354 bonds (distance) P-C4' energy: -55.006 flat angles C4'-P-C4' energy: -66.969 flat angles P-C4'-P energy: -38.538 tors. eta vs tors. theta energy: -74.860 Dist. restrs. and SS energy: 4.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -839.211052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.211052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.011755 (E_RNA) where: Base-Base interactions energy: -541.384 where: short stacking energy: -230.702 Base-Backbone interact. energy: -0.043 local terms energy: -299.585190 where: bonds (distance) C4'-P energy: -59.370 bonds (distance) P-C4' energy: -66.975 flat angles C4'-P-C4' energy: -69.251 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -73.814 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -882.778953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.778953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.159708 (E_RNA) where: Base-Base interactions energy: -613.539 where: short stacking energy: -253.874 Base-Backbone interact. energy: 6.569 local terms energy: -278.189764 where: bonds (distance) C4'-P energy: -47.817 bonds (distance) P-C4' energy: -51.227 flat angles C4'-P-C4' energy: -58.511 flat angles P-C4'-P energy: -45.212 tors. eta vs tors. theta energy: -75.423 Dist. restrs. and SS energy: 2.381 (S_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: -776.202301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.202301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.475250 (E_RNA) where: Base-Base interactions energy: -520.889 where: short stacking energy: -209.742 Base-Backbone interact. energy: 1.385 local terms energy: -265.971339 where: bonds (distance) C4'-P energy: -59.636 bonds (distance) P-C4' energy: -48.897 flat angles C4'-P-C4' energy: -67.653 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -56.747 Dist. restrs. and SS energy: 9.273 (S_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: 15 Temperature: 1.350000 Total energy: -719.550274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.550274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.900564 (E_RNA) where: Base-Base interactions energy: -507.583 where: short stacking energy: -210.641 Base-Backbone interact. energy: 1.056 local terms energy: -216.373089 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -53.704 flat angles C4'-P-C4' energy: -39.287 flat angles P-C4'-P energy: -47.228 tors. eta vs tors. theta energy: -43.008 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. 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: -1063.871226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.871226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.297346 (E_RNA) where: Base-Base interactions energy: -713.171 where: short stacking energy: -324.623 Base-Backbone interact. energy: 0.988 local terms energy: -353.115098 where: bonds (distance) C4'-P energy: -57.863 bonds (distance) P-C4' energy: -70.866 flat angles C4'-P-C4' energy: -75.266 flat angles P-C4'-P energy: -53.365 tors. eta vs tors. theta energy: -95.755 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1016.289184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.289184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.369123 (E_RNA) where: Base-Base interactions energy: -701.641 where: short stacking energy: -291.392 Base-Backbone interact. energy: -1.129 local terms energy: -320.599617 where: bonds (distance) C4'-P energy: -64.553 bonds (distance) P-C4' energy: -55.187 flat angles C4'-P-C4' energy: -71.002 flat angles P-C4'-P energy: -46.335 tors. eta vs tors. theta energy: -83.524 Dist. restrs. and SS energy: 7.080 (S_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: 16 Temperature: 1.000000 Total energy: -1023.420699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.420699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.648453 (E_RNA) where: Base-Base interactions energy: -688.259 where: short stacking energy: -283.651 Base-Backbone interact. energy: -0.825 local terms energy: -334.564035 where: bonds (distance) C4'-P energy: -68.960 bonds (distance) P-C4' energy: -60.045 flat angles C4'-P-C4' energy: -70.913 flat angles P-C4'-P energy: -48.938 tors. eta vs tors. theta energy: -85.708 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -959.907857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.907857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.230765 (E_RNA) where: Base-Base interactions energy: -643.747 where: short stacking energy: -289.732 Base-Backbone interact. energy: -0.479 local terms energy: -316.005258 where: bonds (distance) C4'-P energy: -54.794 bonds (distance) P-C4' energy: -67.676 flat angles C4'-P-C4' energy: -56.120 flat angles P-C4'-P energy: -48.978 tors. eta vs tors. theta energy: -88.438 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -894.141198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.141198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.686811 (E_RNA) where: Base-Base interactions energy: -604.654 where: short stacking energy: -257.744 Base-Backbone interact. energy: 2.948 local terms energy: -292.980621 where: bonds (distance) C4'-P energy: -61.641 bonds (distance) P-C4' energy: -55.624 flat angles C4'-P-C4' energy: -59.661 flat angles P-C4'-P energy: -48.846 tors. eta vs tors. theta energy: -67.208 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. 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: -877.051452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.051452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.865369 (E_RNA) where: Base-Base interactions energy: -594.075 where: short stacking energy: -246.201 Base-Backbone interact. energy: 0.321 local terms energy: -286.111420 where: bonds (distance) C4'-P energy: -61.713 bonds (distance) P-C4' energy: -51.089 flat angles C4'-P-C4' energy: -62.045 flat angles P-C4'-P energy: -42.009 tors. eta vs tors. theta energy: -69.256 Dist. restrs. and SS energy: 2.814 (S_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: -868.060330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.060330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.152176 (E_RNA) where: Base-Base interactions energy: -581.070 where: short stacking energy: -249.424 Base-Backbone interact. energy: -0.049 local terms energy: -288.032302 where: bonds (distance) C4'-P energy: -59.858 bonds (distance) P-C4' energy: -64.653 flat angles C4'-P-C4' energy: -62.224 flat angles P-C4'-P energy: -41.412 tors. eta vs tors. theta energy: -59.884 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -798.780118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.780118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.356594 (E_RNA) where: Base-Base interactions energy: -537.766 where: short stacking energy: -222.677 Base-Backbone interact. energy: -1.283 local terms energy: -267.307847 where: bonds (distance) C4'-P energy: -53.135 bonds (distance) P-C4' energy: -51.733 flat angles C4'-P-C4' energy: -58.598 flat angles P-C4'-P energy: -46.070 tors. eta vs tors. theta energy: -57.772 Dist. restrs. and SS energy: 7.576 (S_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: 16 Temperature: 1.300000 Total energy: -731.468452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.468452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.950727 (E_RNA) where: Base-Base interactions energy: -504.940 where: short stacking energy: -191.874 Base-Backbone interact. energy: 0.038 local terms energy: -230.047919 where: bonds (distance) C4'-P energy: -57.391 bonds (distance) P-C4' energy: -51.939 flat angles C4'-P-C4' energy: -54.459 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 3.482 (S_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: -693.014618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.014618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.592315 (E_RNA) where: Base-Base interactions energy: -456.985 where: short stacking energy: -184.911 Base-Backbone interact. energy: -2.299 local terms energy: -243.307424 where: bonds (distance) C4'-P energy: -49.193 bonds (distance) P-C4' energy: -60.379 flat angles C4'-P-C4' energy: -61.800 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -41.242 Dist. restrs. and SS energy: 9.578 (S_DIST_RNA) chem. 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: -1063.364218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.364218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.796901 (E_RNA) where: Base-Base interactions energy: -721.074 where: short stacking energy: -300.075 Base-Backbone interact. energy: -1.803 local terms energy: -341.919597 where: bonds (distance) C4'-P energy: -66.921 bonds (distance) P-C4' energy: -67.082 flat angles C4'-P-C4' energy: -73.950 flat angles P-C4'-P energy: -52.383 tors. eta vs tors. theta energy: -81.584 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1030.999980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.999980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.804184 (E_RNA) where: Base-Base interactions energy: -706.868 where: short stacking energy: -291.437 Base-Backbone interact. energy: -1.110 local terms energy: -328.825884 where: bonds (distance) C4'-P energy: -63.412 bonds (distance) P-C4' energy: -72.320 flat angles C4'-P-C4' energy: -71.258 flat angles P-C4'-P energy: -39.103 tors. eta vs tors. theta energy: -82.733 Dist. restrs. and SS energy: 5.804 (S_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: 17 Temperature: 1.000000 Total energy: -1028.257032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.257032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.621607 (E_RNA) where: Base-Base interactions energy: -695.278 where: short stacking energy: -295.936 Base-Backbone interact. energy: 0.615 local terms energy: -333.959244 where: bonds (distance) C4'-P energy: -61.251 bonds (distance) P-C4' energy: -63.123 flat angles C4'-P-C4' energy: -75.372 flat angles P-C4'-P energy: -48.139 tors. eta vs tors. theta energy: -86.074 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -960.311263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.311263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.076450 (E_RNA) where: Base-Base interactions energy: -643.303 where: short stacking energy: -289.729 Base-Backbone interact. energy: -1.827 local terms energy: -315.946296 where: bonds (distance) C4'-P energy: -53.646 bonds (distance) P-C4' energy: -69.130 flat angles C4'-P-C4' energy: -72.124 flat angles P-C4'-P energy: -45.908 tors. eta vs tors. theta energy: -75.139 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -920.440728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.440728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.181727 (E_RNA) where: Base-Base interactions energy: -625.593 where: short stacking energy: -252.337 Base-Backbone interact. energy: -1.052 local terms energy: -294.537520 where: bonds (distance) C4'-P energy: -51.775 bonds (distance) P-C4' energy: -54.755 flat angles C4'-P-C4' energy: -73.744 flat angles P-C4'-P energy: -43.578 tors. eta vs tors. theta energy: -70.686 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. 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: -890.099763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.099763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.608534 (E_RNA) where: Base-Base interactions energy: -616.997 where: short stacking energy: -250.535 Base-Backbone interact. energy: -0.550 local terms energy: -275.061787 where: bonds (distance) C4'-P energy: -58.793 bonds (distance) P-C4' energy: -46.922 flat angles C4'-P-C4' energy: -64.434 flat angles P-C4'-P energy: -40.299 tors. eta vs tors. theta energy: -64.613 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. 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: -855.024886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.024886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.247705 (E_RNA) where: Base-Base interactions energy: -609.016 where: short stacking energy: -260.663 Base-Backbone interact. energy: -1.248 local terms energy: -244.984435 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -56.591 flat angles C4'-P-C4' energy: -64.705 flat angles P-C4'-P energy: -40.908 tors. eta vs tors. theta energy: -66.419 Dist. restrs. and SS energy: 0.223 (S_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: -766.285549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.285549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.138855 (E_RNA) where: Base-Base interactions energy: -508.854 where: short stacking energy: -226.018 Base-Backbone interact. energy: -1.528 local terms energy: -264.756343 where: bonds (distance) C4'-P energy: -53.134 bonds (distance) P-C4' energy: -51.754 flat angles C4'-P-C4' energy: -64.954 flat angles P-C4'-P energy: -40.083 tors. eta vs tors. theta energy: -54.831 Dist. restrs. and SS energy: 8.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -773.932150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.932150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.611821 (E_RNA) where: Base-Base interactions energy: -510.170 where: short stacking energy: -218.032 Base-Backbone interact. energy: -0.853 local terms energy: -267.589357 where: bonds (distance) C4'-P energy: -55.497 bonds (distance) P-C4' energy: -57.510 flat angles C4'-P-C4' energy: -58.835 flat angles P-C4'-P energy: -39.453 tors. eta vs tors. theta energy: -56.294 Dist. restrs. and SS energy: 4.680 (S_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: -697.694728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.694728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.299536 (E_RNA) where: Base-Base interactions energy: -472.617 where: short stacking energy: -185.605 Base-Backbone interact. energy: 1.205 local terms energy: -236.887282 where: bonds (distance) C4'-P energy: -55.582 bonds (distance) P-C4' energy: -51.202 flat angles C4'-P-C4' energy: -49.212 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -45.708 Dist. restrs. and SS energy: 10.605 (S_DIST_RNA) chem. 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: -1104.176517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.176517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.074922 (E_RNA) where: Base-Base interactions energy: -759.718 where: short stacking energy: -328.947 Base-Backbone interact. energy: -1.289 local terms energy: -345.067575 where: bonds (distance) C4'-P energy: -58.450 bonds (distance) P-C4' energy: -67.570 flat angles C4'-P-C4' energy: -73.146 flat angles P-C4'-P energy: -56.129 tors. eta vs tors. theta energy: -89.773 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1043.987693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.987693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.958223 (E_RNA) where: Base-Base interactions energy: -714.276 where: short stacking energy: -303.626 Base-Backbone interact. energy: -1.607 local terms energy: -335.074925 where: bonds (distance) C4'-P energy: -60.511 bonds (distance) P-C4' energy: -59.775 flat angles C4'-P-C4' energy: -74.264 flat angles P-C4'-P energy: -56.028 tors. eta vs tors. theta energy: -84.497 Dist. restrs. and SS energy: 6.971 (S_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: 18 Temperature: 1.000000 Total energy: -1013.561605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.561605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.803640 (E_RNA) where: Base-Base interactions energy: -693.912 where: short stacking energy: -298.817 Base-Backbone interact. energy: -2.214 local terms energy: -317.677166 where: bonds (distance) C4'-P energy: -62.837 bonds (distance) P-C4' energy: -57.159 flat angles C4'-P-C4' energy: -73.631 flat angles P-C4'-P energy: -47.321 tors. eta vs tors. theta energy: -76.730 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -953.738633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.738633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.088438 (E_RNA) where: Base-Base interactions energy: -639.492 where: short stacking energy: -283.785 Base-Backbone interact. energy: -0.186 local terms energy: -314.410487 where: bonds (distance) C4'-P energy: -58.647 bonds (distance) P-C4' energy: -60.783 flat angles C4'-P-C4' energy: -74.374 flat angles P-C4'-P energy: -44.642 tors. eta vs tors. theta energy: -75.965 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -908.129910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.129910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.570885 (E_RNA) where: Base-Base interactions energy: -620.953 where: short stacking energy: -274.127 Base-Backbone interact. energy: 0.415 local terms energy: -289.032744 where: bonds (distance) C4'-P energy: -47.856 bonds (distance) P-C4' energy: -49.423 flat angles C4'-P-C4' energy: -64.878 flat angles P-C4'-P energy: -50.675 tors. eta vs tors. theta energy: -76.200 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. 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: -874.142763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.142763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.974669 (E_RNA) where: Base-Base interactions energy: -607.597 where: short stacking energy: -243.658 Base-Backbone interact. energy: -0.293 local terms energy: -268.084524 where: bonds (distance) C4'-P energy: -48.850 bonds (distance) P-C4' energy: -58.117 flat angles C4'-P-C4' energy: -54.836 flat angles P-C4'-P energy: -45.155 tors. eta vs tors. theta energy: -61.125 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -848.462027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.462027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.076808 (E_RNA) where: Base-Base interactions energy: -565.281 where: short stacking energy: -247.593 Base-Backbone interact. energy: 3.015 local terms energy: -286.811219 where: bonds (distance) C4'-P energy: -56.702 bonds (distance) P-C4' energy: -49.487 flat angles C4'-P-C4' energy: -65.970 flat angles P-C4'-P energy: -46.024 tors. eta vs tors. theta energy: -68.628 Dist. restrs. and SS energy: 0.615 (S_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: 18 Temperature: 1.250000 Total energy: -775.760723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.760723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.367116 (E_RNA) where: Base-Base interactions energy: -520.691 where: short stacking energy: -202.852 Base-Backbone interact. energy: -1.441 local terms energy: -257.235460 where: bonds (distance) C4'-P energy: -56.641 bonds (distance) P-C4' energy: -56.631 flat angles C4'-P-C4' energy: -47.343 flat angles P-C4'-P energy: -49.864 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 3.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -743.373720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.373720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.040599 (E_RNA) where: Base-Base interactions energy: -498.452 where: short stacking energy: -207.114 Base-Backbone interact. energy: -0.725 local terms energy: -246.863617 where: bonds (distance) C4'-P energy: -55.454 bonds (distance) P-C4' energy: -43.665 flat angles C4'-P-C4' energy: -53.137 flat angles P-C4'-P energy: -43.050 tors. eta vs tors. theta energy: -51.558 Dist. restrs. and SS energy: 2.667 (S_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: 18 Temperature: 1.350000 Total energy: -683.601368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.601368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.031777 (E_RNA) where: Base-Base interactions energy: -480.373 where: short stacking energy: -198.578 Base-Backbone interact. energy: 1.480 local terms energy: -214.138891 where: bonds (distance) C4'-P energy: -36.029 bonds (distance) P-C4' energy: -50.713 flat angles C4'-P-C4' energy: -54.851 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -45.233 Dist. restrs. and SS energy: 9.430 (S_DIST_RNA) chem. 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: -1096.546166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.546166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.374151 (E_RNA) where: Base-Base interactions energy: -768.793 where: short stacking energy: -323.372 Base-Backbone interact. energy: 1.686 local terms energy: -331.267394 where: bonds (distance) C4'-P energy: -57.777 bonds (distance) P-C4' energy: -64.890 flat angles C4'-P-C4' energy: -70.027 flat angles P-C4'-P energy: -52.528 tors. eta vs tors. theta energy: -86.046 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1015.422135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.422135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.051031 (E_RNA) where: Base-Base interactions energy: -683.847 where: short stacking energy: -292.594 Base-Backbone interact. energy: -0.692 local terms energy: -337.511453 where: bonds (distance) C4'-P energy: -65.161 bonds (distance) P-C4' energy: -63.222 flat angles C4'-P-C4' energy: -75.720 flat angles P-C4'-P energy: -46.946 tors. eta vs tors. theta energy: -86.463 Dist. restrs. and SS energy: 6.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1034.411041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.411041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.542346 (E_RNA) where: Base-Base interactions energy: -712.302 where: short stacking energy: -287.025 Base-Backbone interact. energy: -0.480 local terms energy: -321.760452 where: bonds (distance) C4'-P energy: -61.780 bonds (distance) P-C4' energy: -68.419 flat angles C4'-P-C4' energy: -60.867 flat angles P-C4'-P energy: -52.317 tors. eta vs tors. theta energy: -78.377 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -957.499934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.499934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.742942 (E_RNA) where: Base-Base interactions energy: -631.536 where: short stacking energy: -274.500 Base-Backbone interact. energy: -1.767 local terms energy: -324.440608 where: bonds (distance) C4'-P energy: -67.939 bonds (distance) P-C4' energy: -59.975 flat angles C4'-P-C4' energy: -69.862 flat angles P-C4'-P energy: -45.721 tors. eta vs tors. theta energy: -80.944 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -916.574757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.574757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.325095 (E_RNA) where: Base-Base interactions energy: -621.801 where: short stacking energy: -273.878 Base-Backbone interact. energy: -1.253 local terms energy: -294.271199 where: bonds (distance) C4'-P energy: -60.822 bonds (distance) P-C4' energy: -55.812 flat angles C4'-P-C4' energy: -67.301 flat angles P-C4'-P energy: -37.122 tors. eta vs tors. theta energy: -73.215 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -895.085488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.085488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.224906 (E_RNA) where: Base-Base interactions energy: -624.129 where: short stacking energy: -258.756 Base-Backbone interact. energy: -1.136 local terms energy: -271.960105 where: bonds (distance) C4'-P energy: -46.933 bonds (distance) P-C4' energy: -63.544 flat angles C4'-P-C4' energy: -63.264 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -67.579 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -856.987794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.987794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.323675 (E_RNA) where: Base-Base interactions energy: -586.838 where: short stacking energy: -250.128 Base-Backbone interact. energy: 0.666 local terms energy: -271.152102 where: bonds (distance) C4'-P energy: -55.885 bonds (distance) P-C4' energy: -54.668 flat angles C4'-P-C4' energy: -55.214 flat angles P-C4'-P energy: -37.746 tors. eta vs tors. theta energy: -67.639 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -790.755494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.755494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.107350 (E_RNA) where: Base-Base interactions energy: -536.807 where: short stacking energy: -208.710 Base-Backbone interact. energy: 0.659 local terms energy: -257.959650 where: bonds (distance) C4'-P energy: -54.425 bonds (distance) P-C4' energy: -52.148 flat angles C4'-P-C4' energy: -63.535 flat angles P-C4'-P energy: -36.769 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 3.352 (S_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: 19 Temperature: 1.300000 Total energy: -771.491632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.491632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.463882 (E_RNA) where: Base-Base interactions energy: -524.101 where: short stacking energy: -219.536 Base-Backbone interact. energy: -1.783 local terms energy: -250.580421 where: bonds (distance) C4'-P energy: -55.825 bonds (distance) P-C4' energy: -60.282 flat angles C4'-P-C4' energy: -54.639 flat angles P-C4'-P energy: -31.171 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 4.972 (S_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: 19 Temperature: 1.350000 Total energy: -689.905384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.905384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.204848 (E_RNA) where: Base-Base interactions energy: -471.608 where: short stacking energy: -186.147 Base-Backbone interact. energy: -1.110 local terms energy: -227.486574 where: bonds (distance) C4'-P energy: -55.152 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -56.291 flat angles P-C4'-P energy: -33.925 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 10.299 (S_DIST_RNA) chem. 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: -1098.732947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.732947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.709562 (E_RNA) where: Base-Base interactions energy: -761.651 where: short stacking energy: -323.651 Base-Backbone interact. energy: -1.523 local terms energy: -337.535324 where: bonds (distance) C4'-P energy: -50.763 bonds (distance) P-C4' energy: -69.478 flat angles C4'-P-C4' energy: -74.786 flat angles P-C4'-P energy: -53.143 tors. eta vs tors. theta energy: -89.365 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1040.942366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.942366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.230319 (E_RNA) where: Base-Base interactions energy: -703.645 where: short stacking energy: -308.877 Base-Backbone interact. energy: -0.383 local terms energy: -344.202402 where: bonds (distance) C4'-P energy: -65.570 bonds (distance) P-C4' energy: -66.912 flat angles C4'-P-C4' energy: -77.423 flat angles P-C4'-P energy: -41.971 tors. eta vs tors. theta energy: -92.327 Dist. restrs. and SS energy: 7.288 (S_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: 20 Temperature: 1.000000 Total energy: -1058.443992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.443992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.428973 (E_RNA) where: Base-Base interactions energy: -741.018 where: short stacking energy: -306.310 Base-Backbone interact. energy: -1.561 local terms energy: -316.850262 where: bonds (distance) C4'-P energy: -57.656 bonds (distance) P-C4' energy: -63.425 flat angles C4'-P-C4' energy: -64.857 flat angles P-C4'-P energy: -49.634 tors. eta vs tors. theta energy: -81.279 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -975.899058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.899058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.141218 (E_RNA) where: Base-Base interactions energy: -652.159 where: short stacking energy: -303.622 Base-Backbone interact. energy: 0.845 local terms energy: -324.827428 where: bonds (distance) C4'-P energy: -53.940 bonds (distance) P-C4' energy: -63.047 flat angles C4'-P-C4' energy: -67.445 flat angles P-C4'-P energy: -45.470 tors. eta vs tors. theta energy: -94.925 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -922.910296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.910296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.893993 (E_RNA) where: Base-Base interactions energy: -630.199 where: short stacking energy: -250.371 Base-Backbone interact. energy: 0.302 local terms energy: -293.997073 where: bonds (distance) C4'-P energy: -52.765 bonds (distance) P-C4' energy: -60.566 flat angles C4'-P-C4' energy: -58.975 flat angles P-C4'-P energy: -48.029 tors. eta vs tors. theta energy: -73.663 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -918.539902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.539902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.777673 (E_RNA) where: Base-Base interactions energy: -633.621 where: short stacking energy: -263.984 Base-Backbone interact. energy: 1.014 local terms energy: -288.170146 where: bonds (distance) C4'-P energy: -48.239 bonds (distance) P-C4' energy: -55.576 flat angles C4'-P-C4' energy: -59.881 flat angles P-C4'-P energy: -47.972 tors. eta vs tors. theta energy: -76.503 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -870.427806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.427806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.659912 (E_RNA) where: Base-Base interactions energy: -614.316 where: short stacking energy: -258.114 Base-Backbone interact. energy: -0.344 local terms energy: -256.000470 where: bonds (distance) C4'-P energy: -57.565 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -55.044 flat angles P-C4'-P energy: -39.329 tors. eta vs tors. theta energy: -59.578 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -769.771250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.771250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.047728 (E_RNA) where: Base-Base interactions energy: -499.004 where: short stacking energy: -207.947 Base-Backbone interact. energy: -0.501 local terms energy: -274.542685 where: bonds (distance) C4'-P energy: -64.386 bonds (distance) P-C4' energy: -59.372 flat angles C4'-P-C4' energy: -64.728 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 4.276 (S_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: 20 Temperature: 1.300000 Total energy: -729.127960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.127960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.337166 (E_RNA) where: Base-Base interactions energy: -491.353 where: short stacking energy: -218.422 Base-Backbone interact. energy: 3.094 local terms energy: -254.078204 where: bonds (distance) C4'-P energy: -49.594 bonds (distance) P-C4' energy: -54.380 flat angles C4'-P-C4' energy: -59.481 flat angles P-C4'-P energy: -43.244 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 13.209 (S_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: 20 Temperature: 1.350000 Total energy: -700.437731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.437731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.855344 (E_RNA) where: Base-Base interactions energy: -487.575 where: short stacking energy: -197.996 Base-Backbone interact. energy: 0.289 local terms energy: -226.568619 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -55.378 flat angles P-C4'-P energy: -39.232 tors. eta vs tors. theta energy: -40.530 Dist. restrs. and SS energy: 13.418 (S_DIST_RNA) chem. 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: -1092.963787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.963787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.025675 (E_RNA) where: Base-Base interactions energy: -751.200 where: short stacking energy: -314.682 Base-Backbone interact. energy: -2.295 local terms energy: -341.530620 where: bonds (distance) C4'-P energy: -66.682 bonds (distance) P-C4' energy: -60.990 flat angles C4'-P-C4' energy: -71.692 flat angles P-C4'-P energy: -52.414 tors. eta vs tors. theta energy: -89.752 Dist. restrs. and SS energy: 2.062 (S_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: 21 Temperature: 0.950000 Total energy: -1079.315336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.315336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.617183 (E_RNA) where: Base-Base interactions energy: -745.788 where: short stacking energy: -312.715 Base-Backbone interact. energy: -0.955 local terms energy: -332.874849 where: bonds (distance) C4'-P energy: -62.334 bonds (distance) P-C4' energy: -69.592 flat angles C4'-P-C4' energy: -69.229 flat angles P-C4'-P energy: -54.463 tors. eta vs tors. theta energy: -77.257 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. 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: -1031.856563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.856563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.828631 (E_RNA) where: Base-Base interactions energy: -707.102 where: short stacking energy: -297.312 Base-Backbone interact. energy: -1.542 local terms energy: -330.184135 where: bonds (distance) C4'-P energy: -61.246 bonds (distance) P-C4' energy: -65.849 flat angles C4'-P-C4' energy: -73.012 flat angles P-C4'-P energy: -43.154 tors. eta vs tors. theta energy: -86.923 Dist. restrs. and SS energy: 6.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -968.556649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.556649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.960250 (E_RNA) where: Base-Base interactions energy: -655.575 where: short stacking energy: -282.337 Base-Backbone interact. energy: -1.098 local terms energy: -312.286890 where: bonds (distance) C4'-P energy: -50.264 bonds (distance) P-C4' energy: -61.632 flat angles C4'-P-C4' energy: -72.547 flat angles P-C4'-P energy: -43.702 tors. eta vs tors. theta energy: -84.142 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -907.356672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.356672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.715208 (E_RNA) where: Base-Base interactions energy: -627.265 where: short stacking energy: -251.543 Base-Backbone interact. energy: 1.344 local terms energy: -281.794191 where: bonds (distance) C4'-P energy: -58.187 bonds (distance) P-C4' energy: -53.628 flat angles C4'-P-C4' energy: -62.351 flat angles P-C4'-P energy: -40.493 tors. eta vs tors. theta energy: -67.134 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -912.151027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.151027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.086731 (E_RNA) where: Base-Base interactions energy: -623.464 where: short stacking energy: -253.714 Base-Backbone interact. energy: -1.145 local terms energy: -289.478059 where: bonds (distance) C4'-P energy: -58.775 bonds (distance) P-C4' energy: -61.699 flat angles C4'-P-C4' energy: -60.512 flat angles P-C4'-P energy: -42.554 tors. eta vs tors. theta energy: -65.938 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -864.369112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.369112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.193277 (E_RNA) where: Base-Base interactions energy: -599.735 where: short stacking energy: -254.562 Base-Backbone interact. energy: 1.394 local terms energy: -266.852251 where: bonds (distance) C4'-P energy: -43.437 bonds (distance) P-C4' energy: -67.176 flat angles C4'-P-C4' energy: -66.435 flat angles P-C4'-P energy: -32.373 tors. eta vs tors. theta energy: -57.430 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -781.825986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.825986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.938736 (E_RNA) where: Base-Base interactions energy: -495.196 where: short stacking energy: -205.624 Base-Backbone interact. energy: -1.726 local terms energy: -288.016398 where: bonds (distance) C4'-P energy: -53.006 bonds (distance) P-C4' energy: -62.364 flat angles C4'-P-C4' energy: -67.121 flat angles P-C4'-P energy: -40.219 tors. eta vs tors. theta energy: -65.306 Dist. restrs. and SS energy: 3.113 (S_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: 21 Temperature: 1.300000 Total energy: -731.579829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.579829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.747309 (E_RNA) where: Base-Base interactions energy: -484.590 where: short stacking energy: -188.302 Base-Backbone interact. energy: -2.204 local terms energy: -249.953195 where: bonds (distance) C4'-P energy: -56.632 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -67.167 flat angles P-C4'-P energy: -37.844 tors. eta vs tors. theta energy: -42.333 Dist. restrs. and SS energy: 5.167 (S_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: 21 Temperature: 1.350000 Total energy: -737.822413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.822413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.254902 (E_RNA) where: Base-Base interactions energy: -509.943 where: short stacking energy: -198.796 Base-Backbone interact. energy: -2.734 local terms energy: -241.577365 where: bonds (distance) C4'-P energy: -61.269 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -63.088 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -52.883 Dist. restrs. and SS energy: 16.432 (S_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: 22 Temperature: 0.900000 Total energy: -1124.151790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.151790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.227107 (E_RNA) where: Base-Base interactions energy: -789.077 where: short stacking energy: -336.088 Base-Backbone interact. energy: -0.364 local terms energy: -334.785515 where: bonds (distance) C4'-P energy: -63.864 bonds (distance) P-C4' energy: -59.102 flat angles C4'-P-C4' energy: -72.676 flat angles P-C4'-P energy: -50.542 tors. eta vs tors. theta energy: -88.603 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. 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: -1074.013038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.013038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.941095 (E_RNA) where: Base-Base interactions energy: -752.844 where: short stacking energy: -310.915 Base-Backbone interact. energy: -1.672 local terms energy: -321.424445 where: bonds (distance) C4'-P energy: -60.451 bonds (distance) P-C4' energy: -60.071 flat angles C4'-P-C4' energy: -63.299 flat angles P-C4'-P energy: -47.620 tors. eta vs tors. theta energy: -89.983 Dist. restrs. and SS energy: 1.928 (S_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: 22 Temperature: 1.000000 Total energy: -992.796402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.796402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.012852 (E_RNA) where: Base-Base interactions energy: -668.508 where: short stacking energy: -295.884 Base-Backbone interact. energy: -1.556 local terms energy: -322.948552 where: bonds (distance) C4'-P energy: -60.437 bonds (distance) P-C4' energy: -61.006 flat angles C4'-P-C4' energy: -62.435 flat angles P-C4'-P energy: -52.199 tors. eta vs tors. theta energy: -86.871 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -999.360506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.360506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.962904 (E_RNA) where: Base-Base interactions energy: -698.829 where: short stacking energy: -295.138 Base-Backbone interact. energy: -1.144 local terms energy: -305.989628 where: bonds (distance) C4'-P energy: -49.804 bonds (distance) P-C4' energy: -58.713 flat angles C4'-P-C4' energy: -68.941 flat angles P-C4'-P energy: -44.033 tors. eta vs tors. theta energy: -84.498 Dist. restrs. and SS energy: 6.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -880.064511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.064511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.759367 (E_RNA) where: Base-Base interactions energy: -599.246 where: short stacking energy: -243.176 Base-Backbone interact. energy: 0.239 local terms energy: -281.753196 where: bonds (distance) C4'-P energy: -51.295 bonds (distance) P-C4' energy: -48.303 flat angles C4'-P-C4' energy: -75.346 flat angles P-C4'-P energy: -40.351 tors. eta vs tors. theta energy: -66.459 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -888.542073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.542073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.454406 (E_RNA) where: Base-Base interactions energy: -607.279 where: short stacking energy: -247.523 Base-Backbone interact. energy: 0.118 local terms energy: -283.293112 where: bonds (distance) C4'-P energy: -43.209 bonds (distance) P-C4' energy: -65.886 flat angles C4'-P-C4' energy: -62.773 flat angles P-C4'-P energy: -44.366 tors. eta vs tors. theta energy: -67.059 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -856.896041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.896041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.402503 (E_RNA) where: Base-Base interactions energy: -595.410 where: short stacking energy: -259.550 Base-Backbone interact. energy: 1.072 local terms energy: -267.064803 where: bonds (distance) C4'-P energy: -48.204 bonds (distance) P-C4' energy: -60.056 flat angles C4'-P-C4' energy: -63.067 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -61.758 Dist. restrs. and SS energy: 4.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -759.841002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.841002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.743084 (E_RNA) where: Base-Base interactions energy: -502.536 where: short stacking energy: -219.970 Base-Backbone interact. energy: 1.487 local terms energy: -260.694906 where: bonds (distance) C4'-P energy: -55.283 bonds (distance) P-C4' energy: -59.735 flat angles C4'-P-C4' energy: -65.957 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -56.475 Dist. restrs. and SS energy: 1.902 (S_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: 22 Temperature: 1.300000 Total energy: -725.694326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.694326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.363488 (E_RNA) where: Base-Base interactions energy: -494.872 where: short stacking energy: -192.307 Base-Backbone interact. energy: -2.394 local terms energy: -240.097436 where: bonds (distance) C4'-P energy: -57.336 bonds (distance) P-C4' energy: -55.105 flat angles C4'-P-C4' energy: -46.039 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: 11.669 (S_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: 22 Temperature: 1.350000 Total energy: -711.687798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.687798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.086069 (E_RNA) where: Base-Base interactions energy: -486.309 where: short stacking energy: -197.278 Base-Backbone interact. energy: -2.001 local terms energy: -228.776778 where: bonds (distance) C4'-P energy: -60.661 bonds (distance) P-C4' energy: -47.204 flat angles C4'-P-C4' energy: -48.724 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -46.141 Dist. restrs. and SS energy: 5.398 (S_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: 23 Temperature: 0.900000 Total energy: -1136.671620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.671620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.982589 (E_RNA) where: Base-Base interactions energy: -798.873 where: short stacking energy: -334.064 Base-Backbone interact. energy: 1.381 local terms energy: -339.490361 where: bonds (distance) C4'-P energy: -60.160 bonds (distance) P-C4' energy: -58.311 flat angles C4'-P-C4' energy: -76.934 flat angles P-C4'-P energy: -52.307 tors. eta vs tors. theta energy: -91.778 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. 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: -1086.131073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.131073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.484110 (E_RNA) where: Base-Base interactions energy: -759.556 where: short stacking energy: -308.377 Base-Backbone interact. energy: -1.525 local terms energy: -326.402398 where: bonds (distance) C4'-P energy: -63.748 bonds (distance) P-C4' energy: -57.111 flat angles C4'-P-C4' energy: -69.954 flat angles P-C4'-P energy: -45.473 tors. eta vs tors. theta energy: -90.117 Dist. restrs. and SS energy: 1.353 (S_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: 23 Temperature: 1.000000 Total energy: -1014.439534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.439534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.917929 (E_RNA) where: Base-Base interactions energy: -672.113 where: short stacking energy: -295.153 Base-Backbone interact. energy: -1.712 local terms energy: -341.092114 where: bonds (distance) C4'-P energy: -57.071 bonds (distance) P-C4' energy: -73.230 flat angles C4'-P-C4' energy: -63.820 flat angles P-C4'-P energy: -48.399 tors. eta vs tors. theta energy: -98.572 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -979.019924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.019924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.614303 (E_RNA) where: Base-Base interactions energy: -680.653 where: short stacking energy: -291.855 Base-Backbone interact. energy: -0.742 local terms energy: -304.219305 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -58.460 flat angles C4'-P-C4' energy: -67.448 flat angles P-C4'-P energy: -51.542 tors. eta vs tors. theta energy: -83.552 Dist. restrs. and SS energy: 6.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -899.469463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.469463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.942953 (E_RNA) where: Base-Base interactions energy: -613.092 where: short stacking energy: -257.772 Base-Backbone interact. energy: -0.930 local terms energy: -285.920788 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -59.316 flat angles C4'-P-C4' energy: -64.889 flat angles P-C4'-P energy: -41.383 tors. eta vs tors. theta energy: -73.515 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. 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: -917.559123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.559123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.553373 (E_RNA) where: Base-Base interactions energy: -622.449 where: short stacking energy: -267.276 Base-Backbone interact. energy: -0.451 local terms energy: -296.654106 where: bonds (distance) C4'-P energy: -59.899 bonds (distance) P-C4' energy: -60.011 flat angles C4'-P-C4' energy: -65.297 flat angles P-C4'-P energy: -40.655 tors. eta vs tors. theta energy: -70.792 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -849.627273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.627273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.779550 (E_RNA) where: Base-Base interactions energy: -575.511 where: short stacking energy: -237.538 Base-Backbone interact. energy: -3.596 local terms energy: -276.672854 where: bonds (distance) C4'-P energy: -60.529 bonds (distance) P-C4' energy: -50.045 flat angles C4'-P-C4' energy: -56.664 flat angles P-C4'-P energy: -45.692 tors. eta vs tors. theta energy: -63.743 Dist. restrs. and SS energy: 6.152 (S_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: -787.597638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.597638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.619520 (E_RNA) where: Base-Base interactions energy: -543.688 where: short stacking energy: -220.540 Base-Backbone interact. energy: 1.065 local terms energy: -265.996373 where: bonds (distance) C4'-P energy: -57.354 bonds (distance) P-C4' energy: -55.845 flat angles C4'-P-C4' energy: -57.420 flat angles P-C4'-P energy: -45.401 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 21.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -762.211586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.211586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.840517 (E_RNA) where: Base-Base interactions energy: -502.764 where: short stacking energy: -201.002 Base-Backbone interact. energy: -0.339 local terms energy: -267.737790 where: bonds (distance) C4'-P energy: -58.146 bonds (distance) P-C4' energy: -54.629 flat angles C4'-P-C4' energy: -54.899 flat angles P-C4'-P energy: -47.997 tors. eta vs tors. theta energy: -52.067 Dist. restrs. and SS energy: 8.629 (S_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: 23 Temperature: 1.350000 Total energy: -690.427937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.427937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.603080 (E_RNA) where: Base-Base interactions energy: -483.058 where: short stacking energy: -188.899 Base-Backbone interact. energy: -1.304 local terms energy: -209.240976 where: bonds (distance) C4'-P energy: -40.674 bonds (distance) P-C4' energy: -56.529 flat angles C4'-P-C4' energy: -46.497 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: -34.521 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. 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: -1097.459382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.459382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.341320 (E_RNA) where: Base-Base interactions energy: -756.535 where: short stacking energy: -339.033 Base-Backbone interact. energy: -1.549 local terms energy: -341.256479 where: bonds (distance) C4'-P energy: -63.349 bonds (distance) P-C4' energy: -66.716 flat angles C4'-P-C4' energy: -70.292 flat angles P-C4'-P energy: -47.164 tors. eta vs tors. theta energy: -93.736 Dist. restrs. and SS energy: 1.882 (S_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: 24 Temperature: 0.950000 Total energy: -1092.344381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.344381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.676789 (E_RNA) where: Base-Base interactions energy: -753.056 where: short stacking energy: -311.137 Base-Backbone interact. energy: -1.541 local terms energy: -338.079615 where: bonds (distance) C4'-P energy: -62.162 bonds (distance) P-C4' energy: -63.386 flat angles C4'-P-C4' energy: -74.143 flat angles P-C4'-P energy: -48.000 tors. eta vs tors. theta energy: -90.389 Dist. restrs. and SS energy: 0.332 (S_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: 24 Temperature: 1.000000 Total energy: -1006.022103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.022103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.390309 (E_RNA) where: Base-Base interactions energy: -680.452 where: short stacking energy: -316.303 Base-Backbone interact. energy: -0.709 local terms energy: -325.228978 where: bonds (distance) C4'-P energy: -57.742 bonds (distance) P-C4' energy: -57.737 flat angles C4'-P-C4' energy: -68.018 flat angles P-C4'-P energy: -50.179 tors. eta vs tors. theta energy: -91.553 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -972.041886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.041886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.115966 (E_RNA) where: Base-Base interactions energy: -668.198 where: short stacking energy: -291.326 Base-Backbone interact. energy: -0.649 local terms energy: -310.269283 where: bonds (distance) C4'-P energy: -48.019 bonds (distance) P-C4' energy: -59.317 flat angles C4'-P-C4' energy: -73.625 flat angles P-C4'-P energy: -47.393 tors. eta vs tors. theta energy: -81.915 Dist. restrs. and SS energy: 7.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -938.328926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.328926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.810422 (E_RNA) where: Base-Base interactions energy: -654.360 where: short stacking energy: -268.913 Base-Backbone interact. energy: -1.019 local terms energy: -284.431588 where: bonds (distance) C4'-P energy: -62.221 bonds (distance) P-C4' energy: -65.186 flat angles C4'-P-C4' energy: -56.873 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -71.717 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -894.803068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.803068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.884424 (E_RNA) where: Base-Base interactions energy: -615.612 where: short stacking energy: -258.338 Base-Backbone interact. energy: 0.311 local terms energy: -280.583801 where: bonds (distance) C4'-P energy: -54.444 bonds (distance) P-C4' energy: -59.007 flat angles C4'-P-C4' energy: -61.791 flat angles P-C4'-P energy: -42.780 tors. eta vs tors. theta energy: -62.561 Dist. restrs. and SS energy: 1.081 (S_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: -819.704537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.704537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.284651 (E_RNA) where: Base-Base interactions energy: -577.365 where: short stacking energy: -222.519 Base-Backbone interact. energy: -1.283 local terms energy: -254.636451 where: bonds (distance) C4'-P energy: -57.549 bonds (distance) P-C4' energy: -51.174 flat angles C4'-P-C4' energy: -53.748 flat angles P-C4'-P energy: -38.599 tors. eta vs tors. theta energy: -53.566 Dist. restrs. and SS energy: 13.580 (S_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: 24 Temperature: 1.250000 Total energy: -826.920037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.920037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.843437 (E_RNA) where: Base-Base interactions energy: -564.960 where: short stacking energy: -242.544 Base-Backbone interact. energy: -1.612 local terms energy: -266.271622 where: bonds (distance) C4'-P energy: -54.256 bonds (distance) P-C4' energy: -54.122 flat angles C4'-P-C4' energy: -54.509 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -68.785 Dist. restrs. and SS energy: 5.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -758.144991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.144991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.754276 (E_RNA) where: Base-Base interactions energy: -512.815 where: short stacking energy: -210.775 Base-Backbone interact. energy: -0.707 local terms energy: -247.231910 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -56.792 flat angles C4'-P-C4' energy: -46.726 flat angles P-C4'-P energy: -39.084 tors. eta vs tors. theta energy: -57.962 Dist. restrs. and SS energy: 2.609 (S_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: 24 Temperature: 1.350000 Total energy: -704.985989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.985989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.952829 (E_RNA) where: Base-Base interactions energy: -484.505 where: short stacking energy: -190.310 Base-Backbone interact. energy: 0.369 local terms energy: -228.816237 where: bonds (distance) C4'-P energy: -51.899 bonds (distance) P-C4' energy: -51.789 flat angles C4'-P-C4' energy: -56.806 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 7.967 (S_DIST_RNA) chem. 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: -1098.647803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.647803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.981879 (E_RNA) where: Base-Base interactions energy: -764.572 where: short stacking energy: -325.258 Base-Backbone interact. energy: -0.222 local terms energy: -335.188356 where: bonds (distance) C4'-P energy: -69.331 bonds (distance) P-C4' energy: -65.150 flat angles C4'-P-C4' energy: -64.661 flat angles P-C4'-P energy: -47.732 tors. eta vs tors. theta energy: -88.315 Dist. restrs. and SS energy: 1.334 (S_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: 25 Temperature: 0.950000 Total energy: -1099.851120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.851120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.073799 (E_RNA) where: Base-Base interactions energy: -765.806 where: short stacking energy: -320.562 Base-Backbone interact. energy: -0.655 local terms energy: -333.612540 where: bonds (distance) C4'-P energy: -66.908 bonds (distance) P-C4' energy: -61.924 flat angles C4'-P-C4' energy: -69.282 flat angles P-C4'-P energy: -47.372 tors. eta vs tors. theta energy: -88.126 Dist. restrs. and SS energy: 0.223 (S_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: 25 Temperature: 1.000000 Total energy: -996.853741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.853741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.896108 (E_RNA) where: Base-Base interactions energy: -660.380 where: short stacking energy: -287.864 Base-Backbone interact. energy: -0.605 local terms energy: -335.910487 where: bonds (distance) C4'-P energy: -74.064 bonds (distance) P-C4' energy: -66.920 flat angles C4'-P-C4' energy: -61.250 flat angles P-C4'-P energy: -48.387 tors. eta vs tors. theta energy: -85.290 Dist. restrs. and SS energy: 0.042 (S_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: 25 Temperature: 1.050000 Total energy: -984.183473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.183473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.192939 (E_RNA) where: Base-Base interactions energy: -667.038 where: short stacking energy: -292.376 Base-Backbone interact. energy: -0.348 local terms energy: -318.806966 where: bonds (distance) C4'-P energy: -62.332 bonds (distance) P-C4' energy: -45.365 flat angles C4'-P-C4' energy: -75.692 flat angles P-C4'-P energy: -48.237 tors. eta vs tors. theta energy: -87.182 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -939.465880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.465880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.153782 (E_RNA) where: Base-Base interactions energy: -633.980 where: short stacking energy: -281.259 Base-Backbone interact. energy: 1.076 local terms energy: -313.249389 where: bonds (distance) C4'-P energy: -55.021 bonds (distance) P-C4' energy: -62.229 flat angles C4'-P-C4' energy: -70.150 flat angles P-C4'-P energy: -48.929 tors. eta vs tors. theta energy: -76.920 Dist. restrs. and SS energy: 6.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -912.677105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.677105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.400541 (E_RNA) where: Base-Base interactions energy: -620.618 where: short stacking energy: -265.216 Base-Backbone interact. energy: -0.267 local terms energy: -292.515599 where: bonds (distance) C4'-P energy: -49.061 bonds (distance) P-C4' energy: -55.374 flat angles C4'-P-C4' energy: -68.677 flat angles P-C4'-P energy: -44.827 tors. eta vs tors. theta energy: -74.576 Dist. restrs. and SS energy: 0.723 (S_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: -835.567988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.567988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.846763 (E_RNA) where: Base-Base interactions energy: -572.530 where: short stacking energy: -235.547 Base-Backbone interact. energy: -1.655 local terms energy: -267.661219 where: bonds (distance) C4'-P energy: -60.593 bonds (distance) P-C4' energy: -53.160 flat angles C4'-P-C4' energy: -53.303 flat angles P-C4'-P energy: -39.006 tors. eta vs tors. theta energy: -61.599 Dist. restrs. and SS energy: 6.279 (S_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: 25 Temperature: 1.250000 Total energy: -846.663377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.663377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.426731 (E_RNA) where: Base-Base interactions energy: -602.497 where: short stacking energy: -260.434 Base-Backbone interact. energy: -1.044 local terms energy: -251.885140 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -54.903 flat angles C4'-P-C4' energy: -58.010 flat angles P-C4'-P energy: -47.415 tors. eta vs tors. theta energy: -59.963 Dist. restrs. and SS energy: 8.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -738.161564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.161564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.113043 (E_RNA) where: Base-Base interactions energy: -500.544 where: short stacking energy: -207.142 Base-Backbone interact. energy: -1.529 local terms energy: -238.039799 where: bonds (distance) C4'-P energy: -45.934 bonds (distance) P-C4' energy: -57.350 flat angles C4'-P-C4' energy: -61.614 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 1.951 (S_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: 25 Temperature: 1.350000 Total energy: -707.011279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.011279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.035277 (E_RNA) where: Base-Base interactions energy: -475.996 where: short stacking energy: -197.299 Base-Backbone interact. energy: 3.462 local terms energy: -238.500589 where: bonds (distance) C4'-P energy: -55.683 bonds (distance) P-C4' energy: -53.362 flat angles C4'-P-C4' energy: -48.976 flat angles P-C4'-P energy: -31.397 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 4.024 (S_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: 26 Temperature: 0.900000 Total energy: -1119.665476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.665476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.272425 (E_RNA) where: Base-Base interactions energy: -782.822 where: short stacking energy: -317.251 Base-Backbone interact. energy: -2.504 local terms energy: -335.946163 where: bonds (distance) C4'-P energy: -62.855 bonds (distance) P-C4' energy: -63.491 flat angles C4'-P-C4' energy: -72.355 flat angles P-C4'-P energy: -48.220 tors. eta vs tors. theta energy: -89.025 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1090.936747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.936747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.447578 (E_RNA) where: Base-Base interactions energy: -749.011 where: short stacking energy: -323.535 Base-Backbone interact. energy: -1.256 local terms energy: -342.179938 where: bonds (distance) C4'-P energy: -59.536 bonds (distance) P-C4' energy: -59.994 flat angles C4'-P-C4' energy: -76.468 flat angles P-C4'-P energy: -49.413 tors. eta vs tors. theta energy: -96.770 Dist. restrs. and SS energy: 1.511 (S_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: 26 Temperature: 1.000000 Total energy: -1010.331544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.331544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.617014 (E_RNA) where: Base-Base interactions energy: -675.881 where: short stacking energy: -301.574 Base-Backbone interact. energy: -1.067 local terms energy: -333.669057 where: bonds (distance) C4'-P energy: -58.142 bonds (distance) P-C4' energy: -64.163 flat angles C4'-P-C4' energy: -72.366 flat angles P-C4'-P energy: -45.403 tors. eta vs tors. theta energy: -93.595 Dist. restrs. and SS energy: 0.285 (S_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: 26 Temperature: 1.050000 Total energy: -966.939072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.939072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.710871 (E_RNA) where: Base-Base interactions energy: -657.006 where: short stacking energy: -278.073 Base-Backbone interact. energy: -1.077 local terms energy: -310.627262 where: bonds (distance) C4'-P energy: -62.161 bonds (distance) P-C4' energy: -57.483 flat angles C4'-P-C4' energy: -70.214 flat angles P-C4'-P energy: -42.595 tors. eta vs tors. theta energy: -78.175 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -936.542101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.542101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.919830 (E_RNA) where: Base-Base interactions energy: -626.777 where: short stacking energy: -280.287 Base-Backbone interact. energy: 0.605 local terms energy: -316.748328 where: bonds (distance) C4'-P energy: -61.269 bonds (distance) P-C4' energy: -65.373 flat angles C4'-P-C4' energy: -71.326 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -84.579 Dist. restrs. and SS energy: 6.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -866.296230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.296230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.776922 (E_RNA) where: Base-Base interactions energy: -592.858 where: short stacking energy: -251.237 Base-Backbone interact. energy: 0.366 local terms energy: -274.284349 where: bonds (distance) C4'-P energy: -54.030 bonds (distance) P-C4' energy: -51.544 flat angles C4'-P-C4' energy: -63.752 flat angles P-C4'-P energy: -42.906 tors. eta vs tors. theta energy: -62.053 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -853.904062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.904062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.132695 (E_RNA) where: Base-Base interactions energy: -574.020 where: short stacking energy: -243.341 Base-Backbone interact. energy: -1.278 local terms energy: -284.834786 where: bonds (distance) C4'-P energy: -62.882 bonds (distance) P-C4' energy: -52.681 flat angles C4'-P-C4' energy: -63.287 flat angles P-C4'-P energy: -38.239 tors. eta vs tors. theta energy: -67.744 Dist. restrs. and SS energy: 6.229 (S_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: -828.553884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.553884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.180508 (E_RNA) where: Base-Base interactions energy: -583.141 where: short stacking energy: -221.315 Base-Backbone interact. energy: 0.021 local terms energy: -253.060443 where: bonds (distance) C4'-P energy: -55.562 bonds (distance) P-C4' energy: -64.749 flat angles C4'-P-C4' energy: -50.110 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 7.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -763.624429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.624429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.960318 (E_RNA) where: Base-Base interactions energy: -514.741 where: short stacking energy: -214.738 Base-Backbone interact. energy: -1.731 local terms energy: -250.488671 where: bonds (distance) C4'-P energy: -48.839 bonds (distance) P-C4' energy: -62.103 flat angles C4'-P-C4' energy: -59.309 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -51.777 Dist. restrs. and SS energy: 3.336 (S_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: 26 Temperature: 1.350000 Total energy: -739.262711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.262711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.894170 (E_RNA) where: Base-Base interactions energy: -520.503 where: short stacking energy: -209.378 Base-Backbone interact. energy: 1.406 local terms energy: -224.797362 where: bonds (distance) C4'-P energy: -43.075 bonds (distance) P-C4' energy: -51.086 flat angles C4'-P-C4' energy: -46.556 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 4.631 (S_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: 27 Temperature: 0.900000 Total energy: -1115.711836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.711836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.974805 (E_RNA) where: Base-Base interactions energy: -768.840 where: short stacking energy: -294.352 Base-Backbone interact. energy: 0.151 local terms energy: -348.285896 where: bonds (distance) C4'-P energy: -66.751 bonds (distance) P-C4' energy: -71.289 flat angles C4'-P-C4' energy: -75.458 flat angles P-C4'-P energy: -50.388 tors. eta vs tors. theta energy: -84.401 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1055.656735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.656735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.259189 (E_RNA) where: Base-Base interactions energy: -747.426 where: short stacking energy: -306.446 Base-Backbone interact. energy: -1.011 local terms energy: -308.822152 where: bonds (distance) C4'-P energy: -55.646 bonds (distance) P-C4' energy: -59.510 flat angles C4'-P-C4' energy: -62.652 flat angles P-C4'-P energy: -40.117 tors. eta vs tors. theta energy: -90.897 Dist. restrs. and SS energy: 1.602 (S_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: 27 Temperature: 1.000000 Total energy: -981.207488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.207488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.710143 (E_RNA) where: Base-Base interactions energy: -655.936 where: short stacking energy: -304.014 Base-Backbone interact. energy: 1.986 local terms energy: -327.760109 where: bonds (distance) C4'-P energy: -59.995 bonds (distance) P-C4' energy: -64.005 flat angles C4'-P-C4' energy: -66.230 flat angles P-C4'-P energy: -49.260 tors. eta vs tors. theta energy: -88.271 Dist. restrs. and SS energy: 0.503 (S_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: 27 Temperature: 1.050000 Total energy: -947.930953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.930953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.730679 (E_RNA) where: Base-Base interactions energy: -638.209 where: short stacking energy: -279.386 Base-Backbone interact. energy: -1.306 local terms energy: -310.215702 where: bonds (distance) C4'-P energy: -62.007 bonds (distance) P-C4' energy: -65.646 flat angles C4'-P-C4' energy: -67.196 flat angles P-C4'-P energy: -38.848 tors. eta vs tors. theta energy: -76.518 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: 27 Temperature: 1.100000 Total energy: -942.111422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.111422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.768135 (E_RNA) where: Base-Base interactions energy: -652.899 where: short stacking energy: -273.250 Base-Backbone interact. energy: -0.477 local terms energy: -295.392417 where: bonds (distance) C4'-P energy: -47.722 bonds (distance) P-C4' energy: -61.075 flat angles C4'-P-C4' energy: -63.458 flat angles P-C4'-P energy: -48.847 tors. eta vs tors. theta energy: -74.290 Dist. restrs. and SS energy: 6.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -891.336378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.336378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.694131 (E_RNA) where: Base-Base interactions energy: -610.339 where: short stacking energy: -264.766 Base-Backbone interact. energy: -0.596 local terms energy: -286.758766 where: bonds (distance) C4'-P energy: -61.416 bonds (distance) P-C4' energy: -56.571 flat angles C4'-P-C4' energy: -62.501 flat angles P-C4'-P energy: -35.691 tors. eta vs tors. theta energy: -70.580 Dist. restrs. and SS energy: 6.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -846.439930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.439930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.005260 (E_RNA) where: Base-Base interactions energy: -578.879 where: short stacking energy: -232.086 Base-Backbone interact. energy: 1.138 local terms energy: -269.264118 where: bonds (distance) C4'-P energy: -49.764 bonds (distance) P-C4' energy: -60.092 flat angles C4'-P-C4' energy: -65.525 flat angles P-C4'-P energy: -35.992 tors. eta vs tors. theta energy: -57.891 Dist. restrs. and SS energy: 0.565 (S_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: -814.029525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.029525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.880596 (E_RNA) where: Base-Base interactions energy: -573.159 where: short stacking energy: -236.001 Base-Backbone interact. energy: -1.981 local terms energy: -245.740440 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -53.356 flat angles C4'-P-C4' energy: -59.939 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -58.648 Dist. restrs. and SS energy: 6.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -759.608444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.608444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.382103 (E_RNA) where: Base-Base interactions energy: -503.030 where: short stacking energy: -206.078 Base-Backbone interact. energy: 2.409 local terms energy: -260.760800 where: bonds (distance) C4'-P energy: -57.175 bonds (distance) P-C4' energy: -65.068 flat angles C4'-P-C4' energy: -59.814 flat angles P-C4'-P energy: -30.661 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 1.774 (S_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: 27 Temperature: 1.350000 Total energy: -737.656571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.656571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.599616 (E_RNA) where: Base-Base interactions energy: -509.490 where: short stacking energy: -199.592 Base-Backbone interact. energy: -1.183 local terms energy: -232.927353 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -55.181 flat angles C4'-P-C4' energy: -52.481 flat angles P-C4'-P energy: -35.411 tors. eta vs tors. theta energy: -43.204 Dist. restrs. and SS energy: 5.943 (S_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: 28 Temperature: 0.900000 Total energy: -1129.461761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.461761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.110160 (E_RNA) where: Base-Base interactions energy: -775.233 where: short stacking energy: -310.259 Base-Backbone interact. energy: -2.478 local terms energy: -352.399436 where: bonds (distance) C4'-P energy: -69.542 bonds (distance) P-C4' energy: -67.931 flat angles C4'-P-C4' energy: -76.089 flat angles P-C4'-P energy: -50.532 tors. eta vs tors. theta energy: -88.305 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1063.672879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.672879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.845096 (E_RNA) where: Base-Base interactions energy: -739.136 where: short stacking energy: -306.066 Base-Backbone interact. energy: 0.966 local terms energy: -329.675768 where: bonds (distance) C4'-P energy: -55.968 bonds (distance) P-C4' energy: -66.056 flat angles C4'-P-C4' energy: -72.529 flat angles P-C4'-P energy: -46.556 tors. eta vs tors. theta energy: -88.567 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1017.761655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.761655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.731366 (E_RNA) where: Base-Base interactions energy: -693.561 where: short stacking energy: -310.446 Base-Backbone interact. energy: -2.187 local terms energy: -323.983834 where: bonds (distance) C4'-P energy: -59.037 bonds (distance) P-C4' energy: -65.789 flat angles C4'-P-C4' energy: -70.754 flat angles P-C4'-P energy: -42.749 tors. eta vs tors. theta energy: -85.655 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -955.136522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.136522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.157058 (E_RNA) where: Base-Base interactions energy: -657.600 where: short stacking energy: -297.615 Base-Backbone interact. energy: 0.129 local terms energy: -297.686864 where: bonds (distance) C4'-P energy: -56.713 bonds (distance) P-C4' energy: -59.186 flat angles C4'-P-C4' energy: -67.183 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -79.566 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -925.561234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.561234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.360602 (E_RNA) where: Base-Base interactions energy: -649.481 where: short stacking energy: -283.223 Base-Backbone interact. energy: -0.869 local terms energy: -282.010871 where: bonds (distance) C4'-P energy: -56.091 bonds (distance) P-C4' energy: -47.498 flat angles C4'-P-C4' energy: -63.070 flat angles P-C4'-P energy: -44.920 tors. eta vs tors. theta energy: -70.432 Dist. restrs. and SS energy: 6.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -903.144440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.144440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.995337 (E_RNA) where: Base-Base interactions energy: -608.455 where: short stacking energy: -271.010 Base-Backbone interact. energy: -1.876 local terms energy: -300.664330 where: bonds (distance) C4'-P energy: -55.335 bonds (distance) P-C4' energy: -50.431 flat angles C4'-P-C4' energy: -63.760 flat angles P-C4'-P energy: -54.091 tors. eta vs tors. theta energy: -77.048 Dist. restrs. and SS energy: 7.851 (S_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: -832.030398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.030398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.325831 (E_RNA) where: Base-Base interactions energy: -560.702 where: short stacking energy: -239.980 Base-Backbone interact. energy: 0.314 local terms energy: -275.937144 where: bonds (distance) C4'-P energy: -60.520 bonds (distance) P-C4' energy: -62.811 flat angles C4'-P-C4' energy: -56.995 flat angles P-C4'-P energy: -42.502 tors. eta vs tors. theta energy: -53.109 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -859.153437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.153437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.776762 (E_RNA) where: Base-Base interactions energy: -568.381 where: short stacking energy: -251.463 Base-Backbone interact. energy: -0.423 local terms energy: -290.972907 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -65.014 flat angles C4'-P-C4' energy: -60.849 flat angles P-C4'-P energy: -43.814 tors. eta vs tors. theta energy: -79.309 Dist. restrs. and SS energy: 0.623 (S_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: 28 Temperature: 1.300000 Total energy: -762.852871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.852871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.190643 (E_RNA) where: Base-Base interactions energy: -503.796 where: short stacking energy: -211.822 Base-Backbone interact. energy: 0.533 local terms energy: -263.928496 where: bonds (distance) C4'-P energy: -61.779 bonds (distance) P-C4' energy: -64.373 flat angles C4'-P-C4' energy: -54.338 flat angles P-C4'-P energy: -35.964 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 4.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -731.745603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.745603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.965608 (E_RNA) where: Base-Base interactions energy: -497.014 where: short stacking energy: -194.274 Base-Backbone interact. energy: 4.354 local terms energy: -242.305872 where: bonds (distance) C4'-P energy: -43.119 bonds (distance) P-C4' energy: -50.738 flat angles C4'-P-C4' energy: -58.072 flat angles P-C4'-P energy: -40.221 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 3.220 (S_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: 29 Temperature: 0.900000 Total energy: -1123.224753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.224753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.594512 (E_RNA) where: Base-Base interactions energy: -784.680 where: short stacking energy: -314.464 Base-Backbone interact. energy: -0.064 local terms energy: -338.850307 where: bonds (distance) C4'-P energy: -66.264 bonds (distance) P-C4' energy: -64.417 flat angles C4'-P-C4' energy: -74.090 flat angles P-C4'-P energy: -48.371 tors. eta vs tors. theta energy: -85.708 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1054.197360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.197360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.394668 (E_RNA) where: Base-Base interactions energy: -721.261 where: short stacking energy: -322.635 Base-Backbone interact. energy: 0.289 local terms energy: -334.422180 where: bonds (distance) C4'-P energy: -62.598 bonds (distance) P-C4' energy: -56.509 flat angles C4'-P-C4' energy: -67.222 flat angles P-C4'-P energy: -49.242 tors. eta vs tors. theta energy: -98.852 Dist. restrs. and SS energy: 1.197 (S_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: 29 Temperature: 1.000000 Total energy: -1038.145351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.145351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.179396 (E_RNA) where: Base-Base interactions energy: -708.966 where: short stacking energy: -287.542 Base-Backbone interact. energy: -0.996 local terms energy: -330.217695 where: bonds (distance) C4'-P energy: -63.976 bonds (distance) P-C4' energy: -49.916 flat angles C4'-P-C4' energy: -77.083 flat angles P-C4'-P energy: -58.219 tors. eta vs tors. theta energy: -81.023 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. 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: -953.638288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.638288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.287584 (E_RNA) where: Base-Base interactions energy: -637.513 where: short stacking energy: -282.352 Base-Backbone interact. energy: -1.846 local terms energy: -319.928607 where: bonds (distance) C4'-P energy: -59.394 bonds (distance) P-C4' energy: -59.082 flat angles C4'-P-C4' energy: -74.944 flat angles P-C4'-P energy: -47.489 tors. eta vs tors. theta energy: -79.019 Dist. restrs. and SS energy: 5.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -950.219925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.219925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.797592 (E_RNA) where: Base-Base interactions energy: -628.826 where: short stacking energy: -282.046 Base-Backbone interact. energy: 0.172 local terms energy: -322.143316 where: bonds (distance) C4'-P energy: -59.310 bonds (distance) P-C4' energy: -60.990 flat angles C4'-P-C4' energy: -67.695 flat angles P-C4'-P energy: -47.277 tors. eta vs tors. theta energy: -86.872 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -901.775867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.775867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.233849 (E_RNA) where: Base-Base interactions energy: -620.025 where: short stacking energy: -268.112 Base-Backbone interact. energy: -0.757 local terms energy: -287.452120 where: bonds (distance) C4'-P energy: -58.354 bonds (distance) P-C4' energy: -59.513 flat angles C4'-P-C4' energy: -50.652 flat angles P-C4'-P energy: -48.437 tors. eta vs tors. theta energy: -70.497 Dist. restrs. and SS energy: 6.458 (S_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: -849.854214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.854214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.384650 (E_RNA) where: Base-Base interactions energy: -585.454 where: short stacking energy: -232.847 Base-Backbone interact. energy: -1.596 local terms energy: -267.334604 where: bonds (distance) C4'-P energy: -59.711 bonds (distance) P-C4' energy: -56.032 flat angles C4'-P-C4' energy: -65.208 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -54.811 Dist. restrs. and SS energy: 4.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -873.015828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.015828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.550054 (E_RNA) where: Base-Base interactions energy: -574.223 where: short stacking energy: -246.838 Base-Backbone interact. energy: -1.174 local terms energy: -298.152827 where: bonds (distance) C4'-P energy: -49.223 bonds (distance) P-C4' energy: -62.116 flat angles C4'-P-C4' energy: -64.485 flat angles P-C4'-P energy: -45.746 tors. eta vs tors. theta energy: -76.584 Dist. restrs. and SS energy: 0.534 (S_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: 29 Temperature: 1.300000 Total energy: -750.103464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.103464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.792611 (E_RNA) where: Base-Base interactions energy: -514.757 where: short stacking energy: -209.535 Base-Backbone interact. energy: 0.268 local terms energy: -238.302863 where: bonds (distance) C4'-P energy: -50.808 bonds (distance) P-C4' energy: -42.741 flat angles C4'-P-C4' energy: -55.442 flat angles P-C4'-P energy: -35.531 tors. eta vs tors. theta energy: -53.781 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -721.059860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.059860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.821405 (E_RNA) where: Base-Base interactions energy: -477.658 where: short stacking energy: -202.715 Base-Backbone interact. energy: -0.876 local terms energy: -248.287461 where: bonds (distance) C4'-P energy: -50.043 bonds (distance) P-C4' energy: -62.686 flat angles C4'-P-C4' energy: -54.712 flat angles P-C4'-P energy: -36.849 tors. eta vs tors. theta energy: -43.998 Dist. restrs. and SS energy: 5.762 (S_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: 30 Temperature: 0.900000 Total energy: -1128.685269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.685269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.281874 (E_RNA) where: Base-Base interactions energy: -788.180 where: short stacking energy: -328.399 Base-Backbone interact. energy: -0.560 local terms energy: -340.541012 where: bonds (distance) C4'-P energy: -61.606 bonds (distance) P-C4' energy: -68.447 flat angles C4'-P-C4' energy: -78.798 flat angles P-C4'-P energy: -49.709 tors. eta vs tors. theta energy: -81.981 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1048.701874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.701874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.713023 (E_RNA) where: Base-Base interactions energy: -701.452 where: short stacking energy: -313.608 Base-Backbone interact. energy: -0.731 local terms energy: -348.530832 where: bonds (distance) C4'-P energy: -62.119 bonds (distance) P-C4' energy: -70.625 flat angles C4'-P-C4' energy: -70.926 flat angles P-C4'-P energy: -53.675 tors. eta vs tors. theta energy: -91.186 Dist. restrs. and SS energy: 2.011 (S_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: 30 Temperature: 1.000000 Total energy: -1014.057576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.057576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.195529 (E_RNA) where: Base-Base interactions energy: -682.909 where: short stacking energy: -289.791 Base-Backbone interact. energy: -2.653 local terms energy: -330.633691 where: bonds (distance) C4'-P energy: -63.013 bonds (distance) P-C4' energy: -63.908 flat angles C4'-P-C4' energy: -72.962 flat angles P-C4'-P energy: -46.113 tors. eta vs tors. theta energy: -84.638 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. 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: -963.512604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.512604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.224709 (E_RNA) where: Base-Base interactions energy: -640.797 where: short stacking energy: -277.168 Base-Backbone interact. energy: -1.035 local terms energy: -327.392164 where: bonds (distance) C4'-P energy: -65.347 bonds (distance) P-C4' energy: -61.579 flat angles C4'-P-C4' energy: -66.510 flat angles P-C4'-P energy: -56.325 tors. eta vs tors. theta energy: -77.631 Dist. restrs. and SS energy: 5.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -952.054048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.054048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.545064 (E_RNA) where: Base-Base interactions energy: -632.989 where: short stacking energy: -273.066 Base-Backbone interact. energy: -0.543 local terms energy: -319.012648 where: bonds (distance) C4'-P energy: -47.490 bonds (distance) P-C4' energy: -66.938 flat angles C4'-P-C4' energy: -70.289 flat angles P-C4'-P energy: -50.931 tors. eta vs tors. theta energy: -83.365 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -925.509727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.509727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.277218 (E_RNA) where: Base-Base interactions energy: -649.679 where: short stacking energy: -278.356 Base-Backbone interact. energy: -0.791 local terms energy: -281.807385 where: bonds (distance) C4'-P energy: -54.814 bonds (distance) P-C4' energy: -53.829 flat angles C4'-P-C4' energy: -60.038 flat angles P-C4'-P energy: -41.589 tors. eta vs tors. theta energy: -71.537 Dist. restrs. and SS energy: 6.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -896.574021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.574021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.240106 (E_RNA) where: Base-Base interactions energy: -624.477 where: short stacking energy: -279.562 Base-Backbone interact. energy: -1.535 local terms energy: -271.227662 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -56.466 flat angles C4'-P-C4' energy: -56.328 flat angles P-C4'-P energy: -38.251 tors. eta vs tors. theta energy: -74.969 Dist. restrs. and SS energy: 0.666 (S_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: -784.044218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.044218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.396244 (E_RNA) where: Base-Base interactions energy: -526.678 where: short stacking energy: -219.261 Base-Backbone interact. energy: 2.739 local terms energy: -267.457039 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -57.930 flat angles C4'-P-C4' energy: -61.416 flat angles P-C4'-P energy: -49.130 tors. eta vs tors. theta energy: -53.034 Dist. restrs. and SS energy: 7.352 (S_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: 30 Temperature: 1.300000 Total energy: -744.344997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.344997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.658528 (E_RNA) where: Base-Base interactions energy: -505.477 where: short stacking energy: -215.630 Base-Backbone interact. energy: 1.282 local terms energy: -243.463449 where: bonds (distance) C4'-P energy: -49.027 bonds (distance) P-C4' energy: -57.748 flat angles C4'-P-C4' energy: -45.982 flat angles P-C4'-P energy: -43.402 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -697.400528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.400528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.147800 (E_RNA) where: Base-Base interactions energy: -452.015 where: short stacking energy: -210.102 Base-Backbone interact. energy: -1.148 local terms energy: -251.985580 where: bonds (distance) C4'-P energy: -48.946 bonds (distance) P-C4' energy: -49.585 flat angles C4'-P-C4' energy: -56.218 flat angles P-C4'-P energy: -39.765 tors. eta vs tors. theta energy: -57.471 Dist. restrs. and SS energy: 7.747 (S_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: 31 Temperature: 0.900000 Total energy: -1137.668163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.668163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.051557 (E_RNA) where: Base-Base interactions energy: -806.991 where: short stacking energy: -318.103 Base-Backbone interact. energy: -1.899 local terms energy: -329.160995 where: bonds (distance) C4'-P energy: -68.901 bonds (distance) P-C4' energy: -58.346 flat angles C4'-P-C4' energy: -71.130 flat angles P-C4'-P energy: -49.793 tors. eta vs tors. theta energy: -80.990 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1052.453640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.453640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.456562 (E_RNA) where: Base-Base interactions energy: -716.923 where: short stacking energy: -315.714 Base-Backbone interact. energy: -1.563 local terms energy: -334.970177 where: bonds (distance) C4'-P energy: -62.867 bonds (distance) P-C4' energy: -62.681 flat angles C4'-P-C4' energy: -70.915 flat angles P-C4'-P energy: -47.781 tors. eta vs tors. theta energy: -90.726 Dist. restrs. and SS energy: 1.003 (S_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: 31 Temperature: 1.000000 Total energy: -1025.107849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.107849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.948161 (E_RNA) where: Base-Base interactions energy: -691.177 where: short stacking energy: -300.040 Base-Backbone interact. energy: -1.175 local terms energy: -334.595521 where: bonds (distance) C4'-P energy: -60.012 bonds (distance) P-C4' energy: -58.448 flat angles C4'-P-C4' energy: -75.569 flat angles P-C4'-P energy: -48.756 tors. eta vs tors. theta energy: -91.810 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -953.889210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.889210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.149453 (E_RNA) where: Base-Base interactions energy: -615.059 where: short stacking energy: -247.322 Base-Backbone interact. energy: -1.028 local terms energy: -338.061991 where: bonds (distance) C4'-P energy: -69.799 bonds (distance) P-C4' energy: -72.670 flat angles C4'-P-C4' energy: -67.758 flat angles P-C4'-P energy: -50.705 tors. eta vs tors. theta energy: -77.131 Dist. restrs. and SS energy: 0.260 (S_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: 31 Temperature: 1.100000 Total energy: -941.497515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.497515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.086634 (E_RNA) where: Base-Base interactions energy: -635.324 where: short stacking energy: -284.012 Base-Backbone interact. energy: -2.248 local terms energy: -310.514943 where: bonds (distance) C4'-P energy: -55.273 bonds (distance) P-C4' energy: -63.727 flat angles C4'-P-C4' energy: -66.108 flat angles P-C4'-P energy: -44.891 tors. eta vs tors. theta energy: -80.515 Dist. restrs. and SS energy: 6.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -910.055233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.055233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.411614 (E_RNA) where: Base-Base interactions energy: -625.196 where: short stacking energy: -276.255 Base-Backbone interact. energy: -1.136 local terms energy: -284.079034 where: bonds (distance) C4'-P energy: -52.115 bonds (distance) P-C4' energy: -55.108 flat angles C4'-P-C4' energy: -58.433 flat angles P-C4'-P energy: -48.402 tors. eta vs tors. theta energy: -70.022 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -901.302274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.302274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.619442 (E_RNA) where: Base-Base interactions energy: -628.081 where: short stacking energy: -275.465 Base-Backbone interact. energy: -1.433 local terms energy: -279.105045 where: bonds (distance) C4'-P energy: -52.648 bonds (distance) P-C4' energy: -61.394 flat angles C4'-P-C4' energy: -57.809 flat angles P-C4'-P energy: -36.534 tors. eta vs tors. theta energy: -70.721 Dist. restrs. and SS energy: 7.317 (S_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: -800.349560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.349560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.618370 (E_RNA) where: Base-Base interactions energy: -548.512 where: short stacking energy: -234.200 Base-Backbone interact. energy: 0.987 local terms energy: -266.093501 where: bonds (distance) C4'-P energy: -56.742 bonds (distance) P-C4' energy: -54.086 flat angles C4'-P-C4' energy: -50.802 flat angles P-C4'-P energy: -45.161 tors. eta vs tors. theta energy: -59.302 Dist. restrs. and SS energy: 13.269 (S_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: 31 Temperature: 1.300000 Total energy: -755.359894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.359894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.251782 (E_RNA) where: Base-Base interactions energy: -503.960 where: short stacking energy: -215.638 Base-Backbone interact. energy: 0.520 local terms energy: -256.812355 where: bonds (distance) C4'-P energy: -55.187 bonds (distance) P-C4' energy: -46.030 flat angles C4'-P-C4' energy: -63.521 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -58.842 Dist. restrs. and SS energy: 4.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -720.962146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.962146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.554856 (E_RNA) where: Base-Base interactions energy: -478.444 where: short stacking energy: -203.468 Base-Backbone interact. energy: 0.471 local terms energy: -247.581589 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -57.834 flat angles C4'-P-C4' energy: -63.089 flat angles P-C4'-P energy: -36.842 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 4.593 (S_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: 32 Temperature: 0.900000 Total energy: -1125.481250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.481250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.627226 (E_RNA) where: Base-Base interactions energy: -796.277 where: short stacking energy: -318.107 Base-Backbone interact. energy: -0.228 local terms energy: -329.122618 where: bonds (distance) C4'-P energy: -55.205 bonds (distance) P-C4' energy: -67.414 flat angles C4'-P-C4' energy: -72.909 flat angles P-C4'-P energy: -51.401 tors. eta vs tors. theta energy: -82.194 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1030.674495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.674495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.192301 (E_RNA) where: Base-Base interactions energy: -688.505 where: short stacking energy: -307.354 Base-Backbone interact. energy: -1.419 local terms energy: -342.267593 where: bonds (distance) C4'-P energy: -59.998 bonds (distance) P-C4' energy: -55.947 flat angles C4'-P-C4' energy: -73.738 flat angles P-C4'-P energy: -58.519 tors. eta vs tors. theta energy: -94.066 Dist. restrs. and SS energy: 1.518 (S_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: 32 Temperature: 1.000000 Total energy: -1039.723749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.723749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.425688 (E_RNA) where: Base-Base interactions energy: -691.600 where: short stacking energy: -293.585 Base-Backbone interact. energy: -1.864 local terms energy: -348.961347 where: bonds (distance) C4'-P energy: -67.930 bonds (distance) P-C4' energy: -67.074 flat angles C4'-P-C4' energy: -71.278 flat angles P-C4'-P energy: -53.975 tors. eta vs tors. theta energy: -88.705 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -974.430261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.430261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.437718 (E_RNA) where: Base-Base interactions energy: -654.000 where: short stacking energy: -302.044 Base-Backbone interact. energy: -1.671 local terms energy: -319.766377 where: bonds (distance) C4'-P energy: -65.327 bonds (distance) P-C4' energy: -53.187 flat angles C4'-P-C4' energy: -69.910 flat angles P-C4'-P energy: -48.427 tors. eta vs tors. theta energy: -82.916 Dist. restrs. and SS energy: 1.007 (S_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: 32 Temperature: 1.100000 Total energy: -947.231000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.231000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.894683 (E_RNA) where: Base-Base interactions energy: -639.583 where: short stacking energy: -276.980 Base-Backbone interact. energy: 1.182 local terms energy: -315.493323 where: bonds (distance) C4'-P energy: -64.023 bonds (distance) P-C4' energy: -61.858 flat angles C4'-P-C4' energy: -69.463 flat angles P-C4'-P energy: -45.936 tors. eta vs tors. theta energy: -74.213 Dist. restrs. and SS energy: 6.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -915.499506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.499506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.969524 (E_RNA) where: Base-Base interactions energy: -624.123 where: short stacking energy: -260.011 Base-Backbone interact. energy: -0.384 local terms energy: -291.462393 where: bonds (distance) C4'-P energy: -52.513 bonds (distance) P-C4' energy: -63.927 flat angles C4'-P-C4' energy: -57.413 flat angles P-C4'-P energy: -43.832 tors. eta vs tors. theta energy: -73.778 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -884.085252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.085252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.182612 (E_RNA) where: Base-Base interactions energy: -620.166 where: short stacking energy: -262.040 Base-Backbone interact. energy: 0.750 local terms energy: -270.766949 where: bonds (distance) C4'-P energy: -60.580 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -49.056 flat angles P-C4'-P energy: -48.010 tors. eta vs tors. theta energy: -68.798 Dist. restrs. and SS energy: 6.097 (S_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: -799.652568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.652568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.814648 (E_RNA) where: Base-Base interactions energy: -549.524 where: short stacking energy: -232.146 Base-Backbone interact. energy: -2.917 local terms energy: -259.373640 where: bonds (distance) C4'-P energy: -57.187 bonds (distance) P-C4' energy: -54.306 flat angles C4'-P-C4' energy: -55.786 flat angles P-C4'-P energy: -35.917 tors. eta vs tors. theta energy: -56.178 Dist. restrs. and SS energy: 12.162 (S_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: 32 Temperature: 1.300000 Total energy: -751.757487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.757487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.854204 (E_RNA) where: Base-Base interactions energy: -509.554 where: short stacking energy: -198.162 Base-Backbone interact. energy: -0.888 local terms energy: -248.412012 where: bonds (distance) C4'-P energy: -48.690 bonds (distance) P-C4' energy: -57.639 flat angles C4'-P-C4' energy: -57.961 flat angles P-C4'-P energy: -38.972 tors. eta vs tors. theta energy: -45.149 Dist. restrs. and SS energy: 7.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -739.605106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.605106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.400321 (E_RNA) where: Base-Base interactions energy: -508.422 where: short stacking energy: -215.901 Base-Backbone interact. energy: 0.911 local terms energy: -243.889043 where: bonds (distance) C4'-P energy: -48.276 bonds (distance) P-C4' energy: -47.879 flat angles C4'-P-C4' energy: -53.422 flat angles P-C4'-P energy: -46.260 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 11.795 (S_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: 33 Temperature: 0.900000 Total energy: -1139.290742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.290742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.760257 (E_RNA) where: Base-Base interactions energy: -794.953 where: short stacking energy: -322.461 Base-Backbone interact. energy: -1.480 local terms energy: -343.327850 where: bonds (distance) C4'-P energy: -59.185 bonds (distance) P-C4' energy: -58.520 flat angles C4'-P-C4' energy: -79.630 flat angles P-C4'-P energy: -56.410 tors. eta vs tors. theta energy: -89.583 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1055.742985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.742985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.522703 (E_RNA) where: Base-Base interactions energy: -716.192 where: short stacking energy: -314.325 Base-Backbone interact. energy: 2.447 local terms energy: -343.777967 where: bonds (distance) C4'-P energy: -59.037 bonds (distance) P-C4' energy: -65.615 flat angles C4'-P-C4' energy: -69.852 flat angles P-C4'-P energy: -50.687 tors. eta vs tors. theta energy: -98.587 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1018.163340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.163340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.676268 (E_RNA) where: Base-Base interactions energy: -689.474 where: short stacking energy: -302.238 Base-Backbone interact. energy: -0.905 local terms energy: -329.296846 where: bonds (distance) C4'-P energy: -58.771 bonds (distance) P-C4' energy: -67.811 flat angles C4'-P-C4' energy: -70.370 flat angles P-C4'-P energy: -52.704 tors. eta vs tors. theta energy: -79.641 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -964.661845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.661845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.383158 (E_RNA) where: Base-Base interactions energy: -649.129 where: short stacking energy: -290.201 Base-Backbone interact. energy: 0.958 local terms energy: -324.212453 where: bonds (distance) C4'-P energy: -63.034 bonds (distance) P-C4' energy: -62.553 flat angles C4'-P-C4' energy: -70.618 flat angles P-C4'-P energy: -52.664 tors. eta vs tors. theta energy: -75.344 Dist. restrs. and SS energy: 7.721 (S_DIST_RNA) chem. 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: -951.134908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.134908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.608106 (E_RNA) where: Base-Base interactions energy: -635.242 where: short stacking energy: -277.149 Base-Backbone interact. energy: -0.468 local terms energy: -315.898155 where: bonds (distance) C4'-P energy: -63.383 bonds (distance) P-C4' energy: -65.625 flat angles C4'-P-C4' energy: -59.694 flat angles P-C4'-P energy: -48.184 tors. eta vs tors. theta energy: -79.012 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -907.972078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.972078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.642613 (E_RNA) where: Base-Base interactions energy: -611.082 where: short stacking energy: -280.435 Base-Backbone interact. energy: -0.802 local terms energy: -296.758179 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -66.164 flat angles C4'-P-C4' energy: -71.816 flat angles P-C4'-P energy: -45.184 tors. eta vs tors. theta energy: -81.464 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -872.404910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.404910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.338611 (E_RNA) where: Base-Base interactions energy: -597.176 where: short stacking energy: -248.441 Base-Backbone interact. energy: -0.772 local terms energy: -281.391278 where: bonds (distance) C4'-P energy: -53.617 bonds (distance) P-C4' energy: -61.992 flat angles C4'-P-C4' energy: -68.455 flat angles P-C4'-P energy: -37.519 tors. eta vs tors. theta energy: -59.809 Dist. restrs. and SS energy: 6.934 (S_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: -775.776506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.776506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.116484 (E_RNA) where: Base-Base interactions energy: -525.429 where: short stacking energy: -224.322 Base-Backbone interact. energy: -1.119 local terms energy: -257.568405 where: bonds (distance) C4'-P energy: -56.044 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -70.017 flat angles P-C4'-P energy: -35.188 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 8.340 (S_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: 33 Temperature: 1.300000 Total energy: -750.906621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.906621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.656310 (E_RNA) where: Base-Base interactions energy: -503.701 where: short stacking energy: -225.999 Base-Backbone interact. energy: -0.573 local terms energy: -248.382129 where: bonds (distance) C4'-P energy: -52.516 bonds (distance) P-C4' energy: -55.750 flat angles C4'-P-C4' energy: -45.441 flat angles P-C4'-P energy: -39.589 tors. eta vs tors. theta energy: -55.087 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -712.437326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.437326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.304676 (E_RNA) where: Base-Base interactions energy: -472.232 where: short stacking energy: -187.612 Base-Backbone interact. energy: 0.034 local terms energy: -243.106891 where: bonds (distance) C4'-P energy: -59.727 bonds (distance) P-C4' energy: -49.465 flat angles C4'-P-C4' energy: -55.401 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: 2.867 (S_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: 34 Temperature: 0.900000 Total energy: -1150.580934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.580934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.835431 (E_RNA) where: Base-Base interactions energy: -792.500 where: short stacking energy: -325.088 Base-Backbone interact. energy: 0.674 local terms energy: -359.010200 where: bonds (distance) C4'-P energy: -68.652 bonds (distance) P-C4' energy: -70.668 flat angles C4'-P-C4' energy: -78.780 flat angles P-C4'-P energy: -55.295 tors. eta vs tors. theta energy: -85.615 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1035.594480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.594480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.637970 (E_RNA) where: Base-Base interactions energy: -710.866 where: short stacking energy: -309.173 Base-Backbone interact. energy: -2.468 local terms energy: -324.303224 where: bonds (distance) C4'-P energy: -64.177 bonds (distance) P-C4' energy: -57.893 flat angles C4'-P-C4' energy: -68.021 flat angles P-C4'-P energy: -54.087 tors. eta vs tors. theta energy: -80.125 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1027.058800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.058800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.688732 (E_RNA) where: Base-Base interactions energy: -701.384 where: short stacking energy: -287.152 Base-Backbone interact. energy: -1.803 local terms energy: -325.501902 where: bonds (distance) C4'-P energy: -62.352 bonds (distance) P-C4' energy: -67.798 flat angles C4'-P-C4' energy: -69.233 flat angles P-C4'-P energy: -46.490 tors. eta vs tors. theta energy: -79.628 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -978.320814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.320814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.826679 (E_RNA) where: Base-Base interactions energy: -662.030 where: short stacking energy: -303.853 Base-Backbone interact. energy: 2.610 local terms energy: -325.406608 where: bonds (distance) C4'-P energy: -67.844 bonds (distance) P-C4' energy: -61.049 flat angles C4'-P-C4' energy: -66.108 flat angles P-C4'-P energy: -38.541 tors. eta vs tors. theta energy: -91.865 Dist. restrs. and SS energy: 6.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -933.192604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.192604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.491933 (E_RNA) where: Base-Base interactions energy: -647.284 where: short stacking energy: -283.636 Base-Backbone interact. energy: -1.249 local terms energy: -284.959257 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -71.877 flat angles C4'-P-C4' energy: -61.257 flat angles P-C4'-P energy: -39.725 tors. eta vs tors. theta energy: -77.416 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -916.814216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.814216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.179665 (E_RNA) where: Base-Base interactions energy: -636.436 where: short stacking energy: -269.076 Base-Backbone interact. energy: 1.265 local terms energy: -282.008103 where: bonds (distance) C4'-P energy: -54.949 bonds (distance) P-C4' energy: -55.856 flat angles C4'-P-C4' energy: -46.200 flat angles P-C4'-P energy: -48.578 tors. eta vs tors. theta energy: -76.424 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -879.988235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.988235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.700247 (E_RNA) where: Base-Base interactions energy: -591.942 where: short stacking energy: -257.056 Base-Backbone interact. energy: -1.312 local terms energy: -293.446434 where: bonds (distance) C4'-P energy: -59.486 bonds (distance) P-C4' energy: -60.201 flat angles C4'-P-C4' energy: -61.317 flat angles P-C4'-P energy: -45.983 tors. eta vs tors. theta energy: -66.460 Dist. restrs. and SS energy: 6.712 (S_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: -753.468755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.468755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.167082 (E_RNA) where: Base-Base interactions energy: -523.880 where: short stacking energy: -203.615 Base-Backbone interact. energy: -0.606 local terms energy: -236.681407 where: bonds (distance) C4'-P energy: -51.758 bonds (distance) P-C4' energy: -58.346 flat angles C4'-P-C4' energy: -48.181 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -44.470 Dist. restrs. and SS energy: 7.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -768.919431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.919431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.464181 (E_RNA) where: Base-Base interactions energy: -520.296 where: short stacking energy: -214.690 Base-Backbone interact. energy: -1.903 local terms energy: -248.264905 where: bonds (distance) C4'-P energy: -53.067 bonds (distance) P-C4' energy: -53.860 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -44.286 tors. eta vs tors. theta energy: -52.964 Dist. restrs. and SS energy: 1.545 (S_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: 34 Temperature: 1.350000 Total energy: -709.982320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.982320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.252007 (E_RNA) where: Base-Base interactions energy: -473.049 where: short stacking energy: -183.646 Base-Backbone interact. energy: -1.690 local terms energy: -240.513869 where: bonds (distance) C4'-P energy: -51.736 bonds (distance) P-C4' energy: -52.774 flat angles C4'-P-C4' energy: -61.210 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -45.818 Dist. restrs. and SS energy: 5.270 (S_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: 35 Temperature: 0.900000 Total energy: -1135.188311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.188311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.599010 (E_RNA) where: Base-Base interactions energy: -800.427 where: short stacking energy: -318.101 Base-Backbone interact. energy: -2.285 local terms energy: -332.886377 where: bonds (distance) C4'-P energy: -54.885 bonds (distance) P-C4' energy: -75.156 flat angles C4'-P-C4' energy: -71.442 flat angles P-C4'-P energy: -47.168 tors. eta vs tors. theta energy: -84.235 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1050.301576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.301576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.336200 (E_RNA) where: Base-Base interactions energy: -730.342 where: short stacking energy: -308.207 Base-Backbone interact. energy: -2.142 local terms energy: -319.852554 where: bonds (distance) C4'-P energy: -64.430 bonds (distance) P-C4' energy: -50.472 flat angles C4'-P-C4' energy: -73.559 flat angles P-C4'-P energy: -43.732 tors. eta vs tors. theta energy: -87.659 Dist. restrs. and SS energy: 2.035 (S_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: -1017.555318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.555318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.192706 (E_RNA) where: Base-Base interactions energy: -704.520 where: short stacking energy: -296.668 Base-Backbone interact. energy: -0.996 local terms energy: -313.676577 where: bonds (distance) C4'-P energy: -46.285 bonds (distance) P-C4' energy: -62.685 flat angles C4'-P-C4' energy: -69.893 flat angles P-C4'-P energy: -55.359 tors. eta vs tors. theta energy: -79.455 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1010.238383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.238383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.791605 (E_RNA) where: Base-Base interactions energy: -686.582 where: short stacking energy: -306.318 Base-Backbone interact. energy: -0.676 local terms energy: -329.533145 where: bonds (distance) C4'-P energy: -56.265 bonds (distance) P-C4' energy: -61.768 flat angles C4'-P-C4' energy: -63.291 flat angles P-C4'-P energy: -49.365 tors. eta vs tors. theta energy: -98.843 Dist. restrs. and SS energy: 6.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -934.568993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.568993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.871869 (E_RNA) where: Base-Base interactions energy: -644.867 where: short stacking energy: -277.162 Base-Backbone interact. energy: -1.005 local terms energy: -289.000302 where: bonds (distance) C4'-P energy: -49.659 bonds (distance) P-C4' energy: -62.926 flat angles C4'-P-C4' energy: -67.506 flat angles P-C4'-P energy: -41.689 tors. eta vs tors. theta energy: -67.220 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -891.244781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.244781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.952630 (E_RNA) where: Base-Base interactions energy: -610.093 where: short stacking energy: -247.606 Base-Backbone interact. energy: -1.070 local terms energy: -280.789774 where: bonds (distance) C4'-P energy: -61.552 bonds (distance) P-C4' energy: -61.586 flat angles C4'-P-C4' energy: -51.535 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -76.655 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -906.150191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.150191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.590096 (E_RNA) where: Base-Base interactions energy: -614.511 where: short stacking energy: -248.282 Base-Backbone interact. energy: 1.431 local terms energy: -297.510232 where: bonds (distance) C4'-P energy: -61.419 bonds (distance) P-C4' energy: -63.771 flat angles C4'-P-C4' energy: -55.709 flat angles P-C4'-P energy: -43.377 tors. eta vs tors. theta energy: -73.234 Dist. restrs. and SS energy: 4.440 (S_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: 35 Temperature: 1.250000 Total energy: -779.422609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.422609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.173479 (E_RNA) where: Base-Base interactions energy: -545.785 where: short stacking energy: -220.374 Base-Backbone interact. energy: -1.807 local terms energy: -241.582224 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -60.075 flat angles C4'-P-C4' energy: -54.681 flat angles P-C4'-P energy: -32.440 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 9.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -744.787120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.787120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.295824 (E_RNA) where: Base-Base interactions energy: -498.735 where: short stacking energy: -219.500 Base-Backbone interact. energy: -1.931 local terms energy: -250.629675 where: bonds (distance) C4'-P energy: -55.620 bonds (distance) P-C4' energy: -49.977 flat angles C4'-P-C4' energy: -64.661 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 6.509 (S_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: 35 Temperature: 1.350000 Total energy: -710.428462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.428462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.852671 (E_RNA) where: Base-Base interactions energy: -471.217 where: short stacking energy: -195.854 Base-Backbone interact. energy: -0.960 local terms energy: -247.675954 where: bonds (distance) C4'-P energy: -43.468 bonds (distance) P-C4' energy: -63.782 flat angles C4'-P-C4' energy: -62.405 flat angles P-C4'-P energy: -34.990 tors. eta vs tors. theta energy: -43.032 Dist. restrs. and SS energy: 9.424 (S_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: 36 Temperature: 0.900000 Total energy: -1138.569898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.569898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.803829 (E_RNA) where: Base-Base interactions energy: -800.132 where: short stacking energy: -322.617 Base-Backbone interact. energy: -4.133 local terms energy: -334.538051 where: bonds (distance) C4'-P energy: -63.240 bonds (distance) P-C4' energy: -53.347 flat angles C4'-P-C4' energy: -75.527 flat angles P-C4'-P energy: -59.107 tors. eta vs tors. theta energy: -83.317 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1061.075306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.075306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.827158 (E_RNA) where: Base-Base interactions energy: -721.176 where: short stacking energy: -302.376 Base-Backbone interact. energy: -1.387 local terms energy: -340.264706 where: bonds (distance) C4'-P energy: -58.277 bonds (distance) P-C4' energy: -66.300 flat angles C4'-P-C4' energy: -73.124 flat angles P-C4'-P energy: -50.506 tors. eta vs tors. theta energy: -92.057 Dist. restrs. and SS energy: 1.752 (S_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: -1045.563707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.563707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.014798 (E_RNA) where: Base-Base interactions energy: -723.718 where: short stacking energy: -306.459 Base-Backbone interact. energy: -1.548 local terms energy: -321.748855 where: bonds (distance) C4'-P energy: -66.314 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -64.835 flat angles P-C4'-P energy: -39.977 tors. eta vs tors. theta energy: -100.883 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -977.867693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.867693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.047565 (E_RNA) where: Base-Base interactions energy: -658.661 where: short stacking energy: -287.521 Base-Backbone interact. energy: 2.789 local terms energy: -327.174981 where: bonds (distance) C4'-P energy: -54.674 bonds (distance) P-C4' energy: -64.151 flat angles C4'-P-C4' energy: -71.574 flat angles P-C4'-P energy: -52.476 tors. eta vs tors. theta energy: -84.302 Dist. restrs. and SS energy: 5.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -958.673676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.673676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.974312 (E_RNA) where: Base-Base interactions energy: -634.090 where: short stacking energy: -275.446 Base-Backbone interact. energy: -2.279 local terms energy: -322.604758 where: bonds (distance) C4'-P energy: -56.438 bonds (distance) P-C4' energy: -62.540 flat angles C4'-P-C4' energy: -72.412 flat angles P-C4'-P energy: -43.787 tors. eta vs tors. theta energy: -87.426 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -920.319535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.319535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.565476 (E_RNA) where: Base-Base interactions energy: -614.861 where: short stacking energy: -272.616 Base-Backbone interact. energy: -1.246 local terms energy: -304.458521 where: bonds (distance) C4'-P energy: -60.381 bonds (distance) P-C4' energy: -59.066 flat angles C4'-P-C4' energy: -70.348 flat angles P-C4'-P energy: -45.088 tors. eta vs tors. theta energy: -69.575 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -917.921150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.921150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.751534 (E_RNA) where: Base-Base interactions energy: -628.631 where: short stacking energy: -273.440 Base-Backbone interact. energy: -1.603 local terms energy: -294.517451 where: bonds (distance) C4'-P energy: -63.164 bonds (distance) P-C4' energy: -59.541 flat angles C4'-P-C4' energy: -55.827 flat angles P-C4'-P energy: -37.687 tors. eta vs tors. theta energy: -78.298 Dist. restrs. and SS energy: 6.830 (S_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: 36 Temperature: 1.250000 Total energy: -826.941285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.941285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.718528 (E_RNA) where: Base-Base interactions energy: -557.584 where: short stacking energy: -228.300 Base-Backbone interact. energy: -3.216 local terms energy: -271.917852 where: bonds (distance) C4'-P energy: -65.290 bonds (distance) P-C4' energy: -52.302 flat angles C4'-P-C4' energy: -62.430 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: -59.904 Dist. restrs. and SS energy: 5.777 (S_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: 36 Temperature: 1.300000 Total energy: -735.825630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.825630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.194063 (E_RNA) where: Base-Base interactions energy: -505.530 where: short stacking energy: -219.436 Base-Backbone interact. energy: 0.787 local terms energy: -236.450353 where: bonds (distance) C4'-P energy: -37.865 bonds (distance) P-C4' energy: -47.156 flat angles C4'-P-C4' energy: -56.695 flat angles P-C4'-P energy: -47.001 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 5.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -721.322756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.322756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.670241 (E_RNA) where: Base-Base interactions energy: -485.968 where: short stacking energy: -199.197 Base-Backbone interact. energy: 0.004 local terms energy: -239.706457 where: bonds (distance) C4'-P energy: -61.640 bonds (distance) P-C4' energy: -65.897 flat angles C4'-P-C4' energy: -53.649 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -28.762 Dist. restrs. and SS energy: 4.347 (S_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: 37 Temperature: 0.900000 Total energy: -1141.765086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.765086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.103008 (E_RNA) where: Base-Base interactions energy: -797.535 where: short stacking energy: -315.971 Base-Backbone interact. energy: -2.026 local terms energy: -342.542522 where: bonds (distance) C4'-P energy: -71.361 bonds (distance) P-C4' energy: -60.307 flat angles C4'-P-C4' energy: -74.384 flat angles P-C4'-P energy: -48.875 tors. eta vs tors. theta energy: -87.616 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1064.107762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.107762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.417603 (E_RNA) where: Base-Base interactions energy: -722.012 where: short stacking energy: -314.165 Base-Backbone interact. energy: -2.162 local terms energy: -341.242974 where: bonds (distance) C4'-P energy: -66.846 bonds (distance) P-C4' energy: -64.810 flat angles C4'-P-C4' energy: -68.779 flat angles P-C4'-P energy: -48.952 tors. eta vs tors. theta energy: -91.855 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1054.701024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.701024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.551591 (E_RNA) where: Base-Base interactions energy: -718.991 where: short stacking energy: -305.662 Base-Backbone interact. energy: -1.510 local terms energy: -336.050673 where: bonds (distance) C4'-P energy: -59.389 bonds (distance) P-C4' energy: -62.749 flat angles C4'-P-C4' energy: -78.364 flat angles P-C4'-P energy: -51.349 tors. eta vs tors. theta energy: -84.199 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -989.526264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.526264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.883586 (E_RNA) where: Base-Base interactions energy: -668.005 where: short stacking energy: -311.642 Base-Backbone interact. energy: -0.406 local terms energy: -327.472314 where: bonds (distance) C4'-P energy: -58.489 bonds (distance) P-C4' energy: -64.462 flat angles C4'-P-C4' energy: -71.004 flat angles P-C4'-P energy: -37.740 tors. eta vs tors. theta energy: -95.777 Dist. restrs. and SS energy: 6.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -945.137919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.137919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.602061 (E_RNA) where: Base-Base interactions energy: -647.491 where: short stacking energy: -267.422 Base-Backbone interact. energy: -1.306 local terms energy: -296.804574 where: bonds (distance) C4'-P energy: -58.899 bonds (distance) P-C4' energy: -59.802 flat angles C4'-P-C4' energy: -58.138 flat angles P-C4'-P energy: -41.268 tors. eta vs tors. theta energy: -78.698 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -933.604631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.604631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.167434 (E_RNA) where: Base-Base interactions energy: -647.795 where: short stacking energy: -281.151 Base-Backbone interact. energy: -0.440 local terms energy: -292.933038 where: bonds (distance) C4'-P energy: -58.251 bonds (distance) P-C4' energy: -45.598 flat angles C4'-P-C4' energy: -71.256 flat angles P-C4'-P energy: -37.926 tors. eta vs tors. theta energy: -79.902 Dist. restrs. and SS energy: 7.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -898.398802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.398802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.860282 (E_RNA) where: Base-Base interactions energy: -610.938 where: short stacking energy: -277.467 Base-Backbone interact. energy: -1.065 local terms energy: -286.857415 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -58.437 flat angles C4'-P-C4' energy: -70.293 flat angles P-C4'-P energy: -41.986 tors. eta vs tors. theta energy: -79.169 Dist. restrs. and SS energy: 0.461 (S_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: -791.525351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.525351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.349192 (E_RNA) where: Base-Base interactions energy: -551.896 where: short stacking energy: -217.186 Base-Backbone interact. energy: -2.115 local terms energy: -244.338595 where: bonds (distance) C4'-P energy: -57.580 bonds (distance) P-C4' energy: -48.698 flat angles C4'-P-C4' energy: -47.569 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -58.588 Dist. restrs. and SS energy: 6.824 (S_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: 37 Temperature: 1.300000 Total energy: -744.916398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.916398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.966225 (E_RNA) where: Base-Base interactions energy: -500.804 where: short stacking energy: -204.477 Base-Backbone interact. energy: -2.231 local terms energy: -248.930688 where: bonds (distance) C4'-P energy: -62.717 bonds (distance) P-C4' energy: -55.161 flat angles C4'-P-C4' energy: -56.354 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -43.767 Dist. restrs. and SS energy: 7.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -735.196040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.196040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.368411 (E_RNA) where: Base-Base interactions energy: -493.394 where: short stacking energy: -212.164 Base-Backbone interact. energy: -1.113 local terms energy: -242.861246 where: bonds (distance) C4'-P energy: -55.286 bonds (distance) P-C4' energy: -53.575 flat angles C4'-P-C4' energy: -55.172 flat angles P-C4'-P energy: -33.172 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: 2.172 (S_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: 38 Temperature: 0.900000 Total energy: -1119.129220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.129220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.652208 (E_RNA) where: Base-Base interactions energy: -791.134 where: short stacking energy: -310.703 Base-Backbone interact. energy: -0.083 local terms energy: -328.435560 where: bonds (distance) C4'-P energy: -55.290 bonds (distance) P-C4' energy: -65.093 flat angles C4'-P-C4' energy: -78.577 flat angles P-C4'-P energy: -49.907 tors. eta vs tors. theta energy: -79.568 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1078.145173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.145173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.074107 (E_RNA) where: Base-Base interactions energy: -736.072 where: short stacking energy: -320.800 Base-Backbone interact. energy: 2.014 local terms energy: -346.016361 where: bonds (distance) C4'-P energy: -67.818 bonds (distance) P-C4' energy: -61.418 flat angles C4'-P-C4' energy: -74.384 flat angles P-C4'-P energy: -47.366 tors. eta vs tors. theta energy: -95.031 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1020.089628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.089628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.560805 (E_RNA) where: Base-Base interactions energy: -716.744 where: short stacking energy: -298.066 Base-Backbone interact. energy: -1.189 local terms energy: -304.627772 where: bonds (distance) C4'-P energy: -55.748 bonds (distance) P-C4' energy: -65.152 flat angles C4'-P-C4' energy: -65.073 flat angles P-C4'-P energy: -41.906 tors. eta vs tors. theta energy: -76.750 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -988.730082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.730082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.409842 (E_RNA) where: Base-Base interactions energy: -685.089 where: short stacking energy: -295.795 Base-Backbone interact. energy: -0.407 local terms energy: -309.914216 where: bonds (distance) C4'-P energy: -49.947 bonds (distance) P-C4' energy: -72.531 flat angles C4'-P-C4' energy: -71.272 flat angles P-C4'-P energy: -40.162 tors. eta vs tors. theta energy: -76.001 Dist. restrs. and SS energy: 6.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -952.326402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.326402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.027427 (E_RNA) where: Base-Base interactions energy: -646.885 where: short stacking energy: -284.041 Base-Backbone interact. energy: 2.054 local terms energy: -308.196401 where: bonds (distance) C4'-P energy: -61.136 bonds (distance) P-C4' energy: -58.462 flat angles C4'-P-C4' energy: -62.991 flat angles P-C4'-P energy: -47.609 tors. eta vs tors. theta energy: -77.998 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -905.077743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.077743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.705422 (E_RNA) where: Base-Base interactions energy: -622.510 where: short stacking energy: -273.185 Base-Backbone interact. energy: 1.099 local terms energy: -290.294796 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -64.418 flat angles C4'-P-C4' energy: -60.194 flat angles P-C4'-P energy: -43.086 tors. eta vs tors. theta energy: -78.186 Dist. restrs. and SS energy: 6.628 (S_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: 38 Temperature: 1.200000 Total energy: -907.976599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.976599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.344404 (E_RNA) where: Base-Base interactions energy: -603.965 where: short stacking energy: -262.757 Base-Backbone interact. energy: -0.734 local terms energy: -304.645412 where: bonds (distance) C4'-P energy: -56.028 bonds (distance) P-C4' energy: -65.894 flat angles C4'-P-C4' energy: -59.406 flat angles P-C4'-P energy: -48.546 tors. eta vs tors. theta energy: -74.772 Dist. restrs. and SS energy: 1.368 (S_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: -814.167282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.167282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.906753 (E_RNA) where: Base-Base interactions energy: -554.876 where: short stacking energy: -212.107 Base-Backbone interact. energy: -2.362 local terms energy: -263.668677 where: bonds (distance) C4'-P energy: -57.274 bonds (distance) P-C4' energy: -56.128 flat angles C4'-P-C4' energy: -63.861 flat angles P-C4'-P energy: -39.376 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 6.739 (S_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: 38 Temperature: 1.300000 Total energy: -751.651743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.651743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.230597 (E_RNA) where: Base-Base interactions energy: -512.707 where: short stacking energy: -204.999 Base-Backbone interact. energy: 0.011 local terms energy: -244.534077 where: bonds (distance) C4'-P energy: -51.120 bonds (distance) P-C4' energy: -52.027 flat angles C4'-P-C4' energy: -60.963 flat angles P-C4'-P energy: -36.256 tors. eta vs tors. theta energy: -44.168 Dist. restrs. and SS energy: 5.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -716.869234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.869234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.700377 (E_RNA) where: Base-Base interactions energy: -466.250 where: short stacking energy: -194.181 Base-Backbone interact. energy: 0.579 local terms energy: -253.029420 where: bonds (distance) C4'-P energy: -60.799 bonds (distance) P-C4' energy: -46.466 flat angles C4'-P-C4' energy: -61.170 flat angles P-C4'-P energy: -38.489 tors. eta vs tors. theta energy: -46.105 Dist. restrs. and SS energy: 1.831 (S_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: 39 Temperature: 0.900000 Total energy: -1131.113491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.113491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.274890 (E_RNA) where: Base-Base interactions energy: -796.728 where: short stacking energy: -308.032 Base-Backbone interact. energy: 0.289 local terms energy: -334.836399 where: bonds (distance) C4'-P energy: -67.799 bonds (distance) P-C4' energy: -69.205 flat angles C4'-P-C4' energy: -73.416 flat angles P-C4'-P energy: -36.173 tors. eta vs tors. theta energy: -88.243 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1050.176501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.176501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.258270 (E_RNA) where: Base-Base interactions energy: -709.631 where: short stacking energy: -308.284 Base-Backbone interact. energy: -1.267 local terms energy: -341.360248 where: bonds (distance) C4'-P energy: -62.973 bonds (distance) P-C4' energy: -66.965 flat angles C4'-P-C4' energy: -69.921 flat angles P-C4'-P energy: -47.789 tors. eta vs tors. theta energy: -93.712 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -995.613558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.613558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.490901 (E_RNA) where: Base-Base interactions energy: -670.190 where: short stacking energy: -282.008 Base-Backbone interact. energy: -0.231 local terms energy: -327.069689 where: bonds (distance) C4'-P energy: -71.686 bonds (distance) P-C4' energy: -65.574 flat angles C4'-P-C4' energy: -70.807 flat angles P-C4'-P energy: -45.903 tors. eta vs tors. theta energy: -73.099 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -963.471239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.471239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.162803 (E_RNA) where: Base-Base interactions energy: -660.283 where: short stacking energy: -307.903 Base-Backbone interact. energy: -0.446 local terms energy: -303.434739 where: bonds (distance) C4'-P energy: -60.081 bonds (distance) P-C4' energy: -59.696 flat angles C4'-P-C4' energy: -65.199 flat angles P-C4'-P energy: -35.562 tors. eta vs tors. theta energy: -82.897 Dist. restrs. and SS energy: 0.692 (S_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: 39 Temperature: 1.100000 Total energy: -952.532090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.532090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.471346 (E_RNA) where: Base-Base interactions energy: -647.262 where: short stacking energy: -284.106 Base-Backbone interact. energy: 0.162 local terms energy: -311.371541 where: bonds (distance) C4'-P energy: -61.221 bonds (distance) P-C4' energy: -63.280 flat angles C4'-P-C4' energy: -65.694 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -82.919 Dist. restrs. and SS energy: 5.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -905.857962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.857962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.447148 (E_RNA) where: Base-Base interactions energy: -614.386 where: short stacking energy: -267.752 Base-Backbone interact. energy: -0.846 local terms energy: -291.215480 where: bonds (distance) C4'-P energy: -60.333 bonds (distance) P-C4' energy: -53.725 flat angles C4'-P-C4' energy: -61.256 flat angles P-C4'-P energy: -39.206 tors. eta vs tors. theta energy: -76.696 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -896.588212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.588212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.643630 (E_RNA) where: Base-Base interactions energy: -601.433 where: short stacking energy: -262.319 Base-Backbone interact. energy: -2.194 local terms energy: -300.016709 where: bonds (distance) C4'-P energy: -57.686 bonds (distance) P-C4' energy: -56.111 flat angles C4'-P-C4' energy: -71.247 flat angles P-C4'-P energy: -43.204 tors. eta vs tors. theta energy: -71.769 Dist. restrs. and SS energy: 7.055 (S_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: 39 Temperature: 1.250000 Total energy: -774.503503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.503503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.405037 (E_RNA) where: Base-Base interactions energy: -544.967 where: short stacking energy: -230.150 Base-Backbone interact. energy: -1.332 local terms energy: -237.106073 where: bonds (distance) C4'-P energy: -55.854 bonds (distance) P-C4' energy: -46.824 flat angles C4'-P-C4' energy: -55.236 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: 8.902 (S_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: 39 Temperature: 1.300000 Total energy: -766.931772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.931772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.486777 (E_RNA) where: Base-Base interactions energy: -526.786 where: short stacking energy: -221.455 Base-Backbone interact. energy: 1.720 local terms energy: -251.420947 where: bonds (distance) C4'-P energy: -52.169 bonds (distance) P-C4' energy: -47.879 flat angles C4'-P-C4' energy: -60.431 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -56.689 Dist. restrs. and SS energy: 9.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -713.904134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.904134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.323081 (E_RNA) where: Base-Base interactions energy: -501.925 where: short stacking energy: -209.179 Base-Backbone interact. energy: -0.363 local terms energy: -216.035338 where: bonds (distance) C4'-P energy: -53.366 bonds (distance) P-C4' energy: -50.579 flat angles C4'-P-C4' energy: -48.441 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -41.425 Dist. restrs. and SS energy: 4.419 (S_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: 40 Temperature: 0.900000 Total energy: -1136.222071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.222071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.580370 (E_RNA) where: Base-Base interactions energy: -807.175 where: short stacking energy: -322.789 Base-Backbone interact. energy: 1.985 local terms energy: -331.390724 where: bonds (distance) C4'-P energy: -58.009 bonds (distance) P-C4' energy: -64.510 flat angles C4'-P-C4' energy: -71.619 flat angles P-C4'-P energy: -51.769 tors. eta vs tors. theta energy: -85.483 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1085.005417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.005417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.430852 (E_RNA) where: Base-Base interactions energy: -738.330 where: short stacking energy: -317.871 Base-Backbone interact. energy: -1.053 local terms energy: -348.047568 where: bonds (distance) C4'-P energy: -59.135 bonds (distance) P-C4' energy: -70.786 flat angles C4'-P-C4' energy: -72.139 flat angles P-C4'-P energy: -49.876 tors. eta vs tors. theta energy: -96.112 Dist. restrs. and SS energy: 2.425 (S_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: -989.528232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.528232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.900862 (E_RNA) where: Base-Base interactions energy: -653.602 where: short stacking energy: -302.392 Base-Backbone interact. energy: -1.062 local terms energy: -335.236041 where: bonds (distance) C4'-P energy: -67.670 bonds (distance) P-C4' energy: -58.761 flat angles C4'-P-C4' energy: -73.513 flat angles P-C4'-P energy: -42.202 tors. eta vs tors. theta energy: -93.091 Dist. restrs. and SS energy: 0.373 (S_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: 40 Temperature: 1.050000 Total energy: -954.947456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.947456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.590623 (E_RNA) where: Base-Base interactions energy: -648.414 where: short stacking energy: -265.498 Base-Backbone interact. energy: 1.381 local terms energy: -309.557482 where: bonds (distance) C4'-P energy: -54.394 bonds (distance) P-C4' energy: -65.461 flat angles C4'-P-C4' energy: -60.796 flat angles P-C4'-P energy: -50.332 tors. eta vs tors. theta energy: -78.574 Dist. restrs. and SS energy: 1.643 (S_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: 40 Temperature: 1.100000 Total energy: -977.983623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.983623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.009230 (E_RNA) where: Base-Base interactions energy: -665.013 where: short stacking energy: -297.005 Base-Backbone interact. energy: -0.945 local terms energy: -318.051324 where: bonds (distance) C4'-P energy: -60.873 bonds (distance) P-C4' energy: -63.925 flat angles C4'-P-C4' energy: -70.105 flat angles P-C4'-P energy: -40.485 tors. eta vs tors. theta energy: -82.663 Dist. restrs. and SS energy: 6.026 (S_DIST_RNA) chem. 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: -899.070041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.070041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.420839 (E_RNA) where: Base-Base interactions energy: -611.007 where: short stacking energy: -271.182 Base-Backbone interact. energy: -1.404 local terms energy: -287.010022 where: bonds (distance) C4'-P energy: -60.220 bonds (distance) P-C4' energy: -45.775 flat angles C4'-P-C4' energy: -63.208 flat angles P-C4'-P energy: -43.538 tors. eta vs tors. theta energy: -74.270 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -788.717216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.717216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.754811 (E_RNA) where: Base-Base interactions energy: -539.350 where: short stacking energy: -218.078 Base-Backbone interact. energy: -0.476 local terms energy: -254.929448 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -64.306 flat angles C4'-P-C4' energy: -65.299 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 6.038 (S_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: 40 Temperature: 1.250000 Total energy: -872.874606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.874606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.328679 (E_RNA) where: Base-Base interactions energy: -608.503 where: short stacking energy: -248.204 Base-Backbone interact. energy: -0.965 local terms energy: -270.861138 where: bonds (distance) C4'-P energy: -56.917 bonds (distance) P-C4' energy: -53.277 flat angles C4'-P-C4' energy: -60.909 flat angles P-C4'-P energy: -37.595 tors. eta vs tors. theta energy: -62.163 Dist. restrs. and SS energy: 7.454 (S_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: 40 Temperature: 1.300000 Total energy: -780.216535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.216535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.059719 (E_RNA) where: Base-Base interactions energy: -539.907 where: short stacking energy: -227.454 Base-Backbone interact. energy: -1.622 local terms energy: -249.530428 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -58.967 flat angles C4'-P-C4' energy: -56.614 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -55.178 Dist. restrs. and SS energy: 10.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -699.026963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.026963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.930881 (E_RNA) where: Base-Base interactions energy: -460.202 where: short stacking energy: -192.629 Base-Backbone interact. energy: -2.308 local terms energy: -246.420670 where: bonds (distance) C4'-P energy: -48.841 bonds (distance) P-C4' energy: -50.003 flat angles C4'-P-C4' energy: -52.186 flat angles P-C4'-P energy: -44.128 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 9.904 (S_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: 41 Temperature: 0.900000 Total energy: -1143.293210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.293210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.980931 (E_RNA) where: Base-Base interactions energy: -811.363 where: short stacking energy: -318.721 Base-Backbone interact. energy: -3.381 local terms energy: -329.236250 where: bonds (distance) C4'-P energy: -58.602 bonds (distance) P-C4' energy: -61.210 flat angles C4'-P-C4' energy: -72.543 flat angles P-C4'-P energy: -53.969 tors. eta vs tors. theta energy: -82.913 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1098.474905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.474905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.251540 (E_RNA) where: Base-Base interactions energy: -744.709 where: short stacking energy: -325.363 Base-Backbone interact. energy: -2.344 local terms energy: -355.198258 where: bonds (distance) C4'-P energy: -60.481 bonds (distance) P-C4' energy: -71.815 flat angles C4'-P-C4' energy: -70.096 flat angles P-C4'-P energy: -57.726 tors. eta vs tors. theta energy: -95.081 Dist. restrs. and SS energy: 3.777 (S_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: -997.307349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.307349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.472040 (E_RNA) where: Base-Base interactions energy: -673.079 where: short stacking energy: -306.741 Base-Backbone interact. energy: 0.427 local terms energy: -324.820359 where: bonds (distance) C4'-P energy: -60.079 bonds (distance) P-C4' energy: -53.779 flat angles C4'-P-C4' energy: -66.187 flat angles P-C4'-P energy: -51.121 tors. eta vs tors. theta energy: -93.654 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -989.960468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.960468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.788595 (E_RNA) where: Base-Base interactions energy: -662.017 where: short stacking energy: -292.211 Base-Backbone interact. energy: -0.577 local terms energy: -335.194814 where: bonds (distance) C4'-P energy: -62.875 bonds (distance) P-C4' energy: -70.224 flat angles C4'-P-C4' energy: -72.638 flat angles P-C4'-P energy: -50.311 tors. eta vs tors. theta energy: -79.146 Dist. restrs. and SS energy: 7.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -929.231197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.231197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.999617 (E_RNA) where: Base-Base interactions energy: -631.111 where: short stacking energy: -266.763 Base-Backbone interact. energy: -0.431 local terms energy: -299.457754 where: bonds (distance) C4'-P energy: -62.008 bonds (distance) P-C4' energy: -59.064 flat angles C4'-P-C4' energy: -62.352 flat angles P-C4'-P energy: -37.099 tors. eta vs tors. theta energy: -78.935 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -923.107299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.107299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.523423 (E_RNA) where: Base-Base interactions energy: -624.232 where: short stacking energy: -279.627 Base-Backbone interact. energy: -0.856 local terms energy: -299.435250 where: bonds (distance) C4'-P energy: -55.049 bonds (distance) P-C4' energy: -52.794 flat angles C4'-P-C4' energy: -73.739 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -80.002 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -802.844402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.844402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.111058 (E_RNA) where: Base-Base interactions energy: -548.716 where: short stacking energy: -232.191 Base-Backbone interact. energy: 0.152 local terms energy: -255.546893 where: bonds (distance) C4'-P energy: -50.368 bonds (distance) P-C4' energy: -57.735 flat angles C4'-P-C4' energy: -64.888 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -55.117 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -817.306039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.306039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.330580 (E_RNA) where: Base-Base interactions energy: -557.463 where: short stacking energy: -246.682 Base-Backbone interact. energy: -1.805 local terms energy: -261.063371 where: bonds (distance) C4'-P energy: -56.488 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -68.141 flat angles P-C4'-P energy: -34.529 tors. eta vs tors. theta energy: -58.782 Dist. restrs. and SS energy: 3.025 (S_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: 41 Temperature: 1.300000 Total energy: -770.434930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.434930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.905274 (E_RNA) where: Base-Base interactions energy: -529.702 where: short stacking energy: -232.011 Base-Backbone interact. energy: -1.186 local terms energy: -244.017716 where: bonds (distance) C4'-P energy: -45.394 bonds (distance) P-C4' energy: -44.210 flat angles C4'-P-C4' energy: -60.183 flat angles P-C4'-P energy: -38.313 tors. eta vs tors. theta energy: -55.918 Dist. restrs. and SS energy: 4.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -685.558652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.558652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.030704 (E_RNA) where: Base-Base interactions energy: -454.041 where: short stacking energy: -187.424 Base-Backbone interact. energy: 1.270 local terms energy: -239.259762 where: bonds (distance) C4'-P energy: -47.830 bonds (distance) P-C4' energy: -52.937 flat angles C4'-P-C4' energy: -55.369 flat angles P-C4'-P energy: -41.871 tors. eta vs tors. theta energy: -41.253 Dist. restrs. and SS energy: 6.472 (S_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: 42 Temperature: 0.900000 Total energy: -1137.628308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.628308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.005436 (E_RNA) where: Base-Base interactions energy: -803.521 where: short stacking energy: -316.852 Base-Backbone interact. energy: -2.016 local terms energy: -332.469027 where: bonds (distance) C4'-P energy: -59.952 bonds (distance) P-C4' energy: -69.818 flat angles C4'-P-C4' energy: -72.143 flat angles P-C4'-P energy: -44.591 tors. eta vs tors. theta energy: -85.964 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1067.975967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.975967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.229394 (E_RNA) where: Base-Base interactions energy: -731.206 where: short stacking energy: -304.870 Base-Backbone interact. energy: -0.766 local terms energy: -340.257281 where: bonds (distance) C4'-P energy: -62.026 bonds (distance) P-C4' energy: -64.802 flat angles C4'-P-C4' energy: -70.333 flat angles P-C4'-P energy: -55.244 tors. eta vs tors. theta energy: -87.851 Dist. restrs. and SS energy: 4.253 (S_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: 42 Temperature: 1.000000 Total energy: -996.038095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.038095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.348829 (E_RNA) where: Base-Base interactions energy: -675.244 where: short stacking energy: -299.385 Base-Backbone interact. energy: -0.771 local terms energy: -320.334210 where: bonds (distance) C4'-P energy: -63.516 bonds (distance) P-C4' energy: -49.321 flat angles C4'-P-C4' energy: -68.621 flat angles P-C4'-P energy: -51.387 tors. eta vs tors. theta energy: -87.489 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -966.973754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.973754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.008281 (E_RNA) where: Base-Base interactions energy: -660.294 where: short stacking energy: -300.769 Base-Backbone interact. energy: -0.437 local terms energy: -313.277529 where: bonds (distance) C4'-P energy: -53.816 bonds (distance) P-C4' energy: -64.671 flat angles C4'-P-C4' energy: -60.037 flat angles P-C4'-P energy: -50.187 tors. eta vs tors. theta energy: -84.566 Dist. restrs. and SS energy: 7.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -920.526143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.526143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.898388 (E_RNA) where: Base-Base interactions energy: -620.977 where: short stacking energy: -266.312 Base-Backbone interact. energy: -1.355 local terms energy: -299.566147 where: bonds (distance) C4'-P energy: -54.141 bonds (distance) P-C4' energy: -62.951 flat angles C4'-P-C4' energy: -57.794 flat angles P-C4'-P energy: -47.322 tors. eta vs tors. theta energy: -77.358 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -906.875498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.875498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.346153 (E_RNA) where: Base-Base interactions energy: -614.335 where: short stacking energy: -262.014 Base-Backbone interact. energy: -0.245 local terms energy: -293.765898 where: bonds (distance) C4'-P energy: -60.239 bonds (distance) P-C4' energy: -52.043 flat angles C4'-P-C4' energy: -66.134 flat angles P-C4'-P energy: -41.082 tors. eta vs tors. theta energy: -74.268 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -852.217608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.217608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.305450 (E_RNA) where: Base-Base interactions energy: -596.914 where: short stacking energy: -245.621 Base-Backbone interact. energy: -0.474 local terms energy: -254.917367 where: bonds (distance) C4'-P energy: -48.511 bonds (distance) P-C4' energy: -60.299 flat angles C4'-P-C4' energy: -48.648 flat angles P-C4'-P energy: -37.666 tors. eta vs tors. theta energy: -59.793 Dist. restrs. and SS energy: 0.088 (S_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: 42 Temperature: 1.250000 Total energy: -762.081799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.081799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.591224 (E_RNA) where: Base-Base interactions energy: -525.800 where: short stacking energy: -221.540 Base-Backbone interact. energy: 0.484 local terms energy: -243.274886 where: bonds (distance) C4'-P energy: -45.137 bonds (distance) P-C4' energy: -55.509 flat angles C4'-P-C4' energy: -54.698 flat angles P-C4'-P energy: -42.895 tors. eta vs tors. theta energy: -45.036 Dist. restrs. and SS energy: 6.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -706.522951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.522951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.428033 (E_RNA) where: Base-Base interactions energy: -474.283 where: short stacking energy: -193.981 Base-Backbone interact. energy: 1.868 local terms energy: -238.013635 where: bonds (distance) C4'-P energy: -56.799 bonds (distance) P-C4' energy: -52.675 flat angles C4'-P-C4' energy: -59.880 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -35.953 Dist. restrs. and SS energy: 3.905 (S_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: 42 Temperature: 1.350000 Total energy: -712.971627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.971627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.946149 (E_RNA) where: Base-Base interactions energy: -490.089 where: short stacking energy: -190.345 Base-Backbone interact. energy: -2.122 local terms energy: -232.734884 where: bonds (distance) C4'-P energy: -52.001 bonds (distance) P-C4' energy: -56.204 flat angles C4'-P-C4' energy: -55.035 flat angles P-C4'-P energy: -29.753 tors. eta vs tors. theta energy: -39.742 Dist. restrs. and SS energy: 11.975 (S_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: 43 Temperature: 0.900000 Total energy: -1143.987419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.987419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.363375 (E_RNA) where: Base-Base interactions energy: -804.654 where: short stacking energy: -319.749 Base-Backbone interact. energy: -0.293 local terms energy: -339.416414 where: bonds (distance) C4'-P energy: -59.966 bonds (distance) P-C4' energy: -63.418 flat angles C4'-P-C4' energy: -76.945 flat angles P-C4'-P energy: -53.625 tors. eta vs tors. theta energy: -85.463 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. 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: -1067.431593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.431593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.472430 (E_RNA) where: Base-Base interactions energy: -732.254 where: short stacking energy: -303.324 Base-Backbone interact. energy: -1.403 local terms energy: -339.815287 where: bonds (distance) C4'-P energy: -60.563 bonds (distance) P-C4' energy: -62.426 flat angles C4'-P-C4' energy: -72.117 flat angles P-C4'-P energy: -51.875 tors. eta vs tors. theta energy: -92.835 Dist. restrs. and SS energy: 6.041 (S_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: 43 Temperature: 1.000000 Total energy: -1000.017971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.017971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.443499 (E_RNA) where: Base-Base interactions energy: -671.739 where: short stacking energy: -304.775 Base-Backbone interact. energy: -1.190 local terms energy: -327.514261 where: bonds (distance) C4'-P energy: -58.867 bonds (distance) P-C4' energy: -56.187 flat angles C4'-P-C4' energy: -77.355 flat angles P-C4'-P energy: -49.349 tors. eta vs tors. theta energy: -85.757 Dist. restrs. and SS energy: 0.426 (S_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: 43 Temperature: 1.050000 Total energy: -965.406883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.406883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.418432 (E_RNA) where: Base-Base interactions energy: -657.358 where: short stacking energy: -275.523 Base-Backbone interact. energy: -1.014 local terms energy: -309.046293 where: bonds (distance) C4'-P energy: -57.347 bonds (distance) P-C4' energy: -65.804 flat angles C4'-P-C4' energy: -69.034 flat angles P-C4'-P energy: -43.383 tors. eta vs tors. theta energy: -73.480 Dist. restrs. and SS energy: 2.012 (S_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: 43 Temperature: 1.100000 Total energy: -924.745338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.745338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.161853 (E_RNA) where: Base-Base interactions energy: -630.250 where: short stacking energy: -266.447 Base-Backbone interact. energy: 1.446 local terms energy: -301.358064 where: bonds (distance) C4'-P energy: -48.292 bonds (distance) P-C4' energy: -64.777 flat angles C4'-P-C4' energy: -70.233 flat angles P-C4'-P energy: -45.483 tors. eta vs tors. theta energy: -72.573 Dist. restrs. and SS energy: 5.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -916.366820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.366820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.801724 (E_RNA) where: Base-Base interactions energy: -636.453 where: short stacking energy: -261.688 Base-Backbone interact. energy: 0.343 local terms energy: -282.691231 where: bonds (distance) C4'-P energy: -45.977 bonds (distance) P-C4' energy: -62.108 flat angles C4'-P-C4' energy: -62.145 flat angles P-C4'-P energy: -42.448 tors. eta vs tors. theta energy: -70.013 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -850.024929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.024929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.451743 (E_RNA) where: Base-Base interactions energy: -596.382 where: short stacking energy: -261.242 Base-Backbone interact. energy: -0.987 local terms energy: -253.082459 where: bonds (distance) C4'-P energy: -48.989 bonds (distance) P-C4' energy: -52.278 flat angles C4'-P-C4' energy: -55.527 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -66.595 Dist. restrs. and SS energy: 0.427 (S_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: 43 Temperature: 1.250000 Total energy: -778.293087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.293087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.258939 (E_RNA) where: Base-Base interactions energy: -513.320 where: short stacking energy: -205.289 Base-Backbone interact. energy: -1.286 local terms energy: -267.652589 where: bonds (distance) C4'-P energy: -60.869 bonds (distance) P-C4' energy: -56.087 flat angles C4'-P-C4' energy: -62.236 flat angles P-C4'-P energy: -41.425 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: 3.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -722.628794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.628794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.498236 (E_RNA) where: Base-Base interactions energy: -495.461 where: short stacking energy: -215.256 Base-Backbone interact. energy: -0.754 local terms energy: -236.283125 where: bonds (distance) C4'-P energy: -59.842 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -55.896 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -45.548 Dist. restrs. and SS energy: 9.869 (S_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: 43 Temperature: 1.350000 Total energy: -708.682893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.682893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.036044 (E_RNA) where: Base-Base interactions energy: -495.653 where: short stacking energy: -193.010 Base-Backbone interact. energy: 0.088 local terms energy: -223.470564 where: bonds (distance) C4'-P energy: -52.340 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -59.276 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 10.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1095.411635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.411635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.594712 (E_RNA) where: Base-Base interactions energy: -759.002 where: short stacking energy: -330.043 Base-Backbone interact. energy: -1.283 local terms energy: -341.309971 where: bonds (distance) C4'-P energy: -62.043 bonds (distance) P-C4' energy: -59.708 flat angles C4'-P-C4' energy: -67.752 flat angles P-C4'-P energy: -49.612 tors. eta vs tors. theta energy: -102.194 Dist. restrs. and SS energy: 6.183 (S_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: 44 Temperature: 0.950000 Total energy: -1099.853287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.853287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.359041 (E_RNA) where: Base-Base interactions energy: -764.223 where: short stacking energy: -306.108 Base-Backbone interact. energy: -1.211 local terms energy: -334.925223 where: bonds (distance) C4'-P energy: -58.952 bonds (distance) P-C4' energy: -61.320 flat angles C4'-P-C4' energy: -72.007 flat angles P-C4'-P energy: -55.279 tors. eta vs tors. theta energy: -87.368 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -992.501760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.501760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.280496 (E_RNA) where: Base-Base interactions energy: -678.904 where: short stacking energy: -288.843 Base-Backbone interact. energy: -1.598 local terms energy: -313.779233 where: bonds (distance) C4'-P energy: -55.333 bonds (distance) P-C4' energy: -60.701 flat angles C4'-P-C4' energy: -65.454 flat angles P-C4'-P energy: -42.913 tors. eta vs tors. theta energy: -89.379 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. 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: -943.334731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.334731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.120571 (E_RNA) where: Base-Base interactions energy: -653.092 where: short stacking energy: -286.541 Base-Backbone interact. energy: 0.539 local terms energy: -291.568488 where: bonds (distance) C4'-P energy: -47.096 bonds (distance) P-C4' energy: -58.920 flat angles C4'-P-C4' energy: -70.431 flat angles P-C4'-P energy: -41.386 tors. eta vs tors. theta energy: -73.736 Dist. restrs. and SS energy: 0.786 (S_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: 44 Temperature: 1.100000 Total energy: -931.785723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.785723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.009159 (E_RNA) where: Base-Base interactions energy: -627.705 where: short stacking energy: -257.397 Base-Backbone interact. energy: 0.223 local terms energy: -310.526743 where: bonds (distance) C4'-P energy: -63.078 bonds (distance) P-C4' energy: -65.887 flat angles C4'-P-C4' energy: -68.259 flat angles P-C4'-P energy: -39.281 tors. eta vs tors. theta energy: -74.022 Dist. restrs. and SS energy: 6.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -927.405115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.405115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.329706 (E_RNA) where: Base-Base interactions energy: -624.690 where: short stacking energy: -265.923 Base-Backbone interact. energy: 2.114 local terms energy: -306.753446 where: bonds (distance) C4'-P energy: -62.303 bonds (distance) P-C4' energy: -59.868 flat angles C4'-P-C4' energy: -65.129 flat angles P-C4'-P energy: -43.768 tors. eta vs tors. theta energy: -75.685 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -847.849030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.849030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.122221 (E_RNA) where: Base-Base interactions energy: -570.188 where: short stacking energy: -238.709 Base-Backbone interact. energy: -1.351 local terms energy: -278.583706 where: bonds (distance) C4'-P energy: -50.143 bonds (distance) P-C4' energy: -63.221 flat angles C4'-P-C4' energy: -68.184 flat angles P-C4'-P energy: -38.150 tors. eta vs tors. theta energy: -58.885 Dist. restrs. and SS energy: 2.273 (S_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: 44 Temperature: 1.250000 Total energy: -802.746454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.746454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.140185 (E_RNA) where: Base-Base interactions energy: -542.495 where: short stacking energy: -231.545 Base-Backbone interact. energy: 1.623 local terms energy: -267.268279 where: bonds (distance) C4'-P energy: -56.321 bonds (distance) P-C4' energy: -48.548 flat angles C4'-P-C4' energy: -58.126 flat angles P-C4'-P energy: -46.608 tors. eta vs tors. theta energy: -57.666 Dist. restrs. and SS energy: 5.394 (S_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: 44 Temperature: 1.300000 Total energy: -750.603204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.603204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.231471 (E_RNA) where: Base-Base interactions energy: -528.349 where: short stacking energy: -217.450 Base-Backbone interact. energy: -0.351 local terms energy: -233.531650 where: bonds (distance) C4'-P energy: -44.073 bonds (distance) P-C4' energy: -54.964 flat angles C4'-P-C4' energy: -51.929 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 11.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -713.815830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.815830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.473187 (E_RNA) where: Base-Base interactions energy: -480.484 where: short stacking energy: -200.349 Base-Backbone interact. energy: 1.793 local terms energy: -243.782426 where: bonds (distance) C4'-P energy: -54.886 bonds (distance) P-C4' energy: -48.929 flat angles C4'-P-C4' energy: -63.068 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -41.306 Dist. restrs. and SS energy: 8.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1097.326996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.326996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.611191 (E_RNA) where: Base-Base interactions energy: -756.594 where: short stacking energy: -337.991 Base-Backbone interact. energy: -1.682 local terms energy: -344.334872 where: bonds (distance) C4'-P energy: -64.789 bonds (distance) P-C4' energy: -65.797 flat angles C4'-P-C4' energy: -66.454 flat angles P-C4'-P energy: -49.833 tors. eta vs tors. theta energy: -97.461 Dist. restrs. and SS energy: 5.284 (S_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: 45 Temperature: 0.950000 Total energy: -1078.585371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.585371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.063265 (E_RNA) where: Base-Base interactions energy: -758.325 where: short stacking energy: -293.754 Base-Backbone interact. energy: -2.293 local terms energy: -318.444607 where: bonds (distance) C4'-P energy: -61.001 bonds (distance) P-C4' energy: -65.599 flat angles C4'-P-C4' energy: -66.459 flat angles P-C4'-P energy: -46.709 tors. eta vs tors. theta energy: -78.677 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -986.007068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.007068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.177279 (E_RNA) where: Base-Base interactions energy: -665.298 where: short stacking energy: -296.379 Base-Backbone interact. energy: -1.760 local terms energy: -322.119135 where: bonds (distance) C4'-P energy: -52.917 bonds (distance) P-C4' energy: -65.401 flat angles C4'-P-C4' energy: -71.904 flat angles P-C4'-P energy: -49.609 tors. eta vs tors. theta energy: -82.289 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -959.356276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.356276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.578602 (E_RNA) where: Base-Base interactions energy: -648.819 where: short stacking energy: -287.640 Base-Backbone interact. energy: -1.033 local terms energy: -316.726234 where: bonds (distance) C4'-P energy: -53.849 bonds (distance) P-C4' energy: -74.489 flat angles C4'-P-C4' energy: -62.402 flat angles P-C4'-P energy: -47.028 tors. eta vs tors. theta energy: -78.958 Dist. restrs. and SS energy: 7.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -937.409682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.409682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.390626 (E_RNA) where: Base-Base interactions energy: -622.420 where: short stacking energy: -275.884 Base-Backbone interact. energy: -0.916 local terms energy: -315.054762 where: bonds (distance) C4'-P energy: -51.270 bonds (distance) P-C4' energy: -67.354 flat angles C4'-P-C4' energy: -65.841 flat angles P-C4'-P energy: -48.746 tors. eta vs tors. theta energy: -81.843 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -904.974587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.974587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.086748 (E_RNA) where: Base-Base interactions energy: -614.593 where: short stacking energy: -258.360 Base-Backbone interact. energy: 0.938 local terms energy: -293.432030 where: bonds (distance) C4'-P energy: -64.697 bonds (distance) P-C4' energy: -58.040 flat angles C4'-P-C4' energy: -67.506 flat angles P-C4'-P energy: -40.289 tors. eta vs tors. theta energy: -62.900 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -870.057847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.057847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.170383 (E_RNA) where: Base-Base interactions energy: -595.122 where: short stacking energy: -257.525 Base-Backbone interact. energy: -1.029 local terms energy: -276.019472 where: bonds (distance) C4'-P energy: -56.392 bonds (distance) P-C4' energy: -53.116 flat angles C4'-P-C4' energy: -55.662 flat angles P-C4'-P energy: -38.720 tors. eta vs tors. theta energy: -72.130 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -835.855198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.855198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.015263 (E_RNA) where: Base-Base interactions energy: -565.994 where: short stacking energy: -230.327 Base-Backbone interact. energy: -0.249 local terms energy: -273.772275 where: bonds (distance) C4'-P energy: -56.629 bonds (distance) P-C4' energy: -49.704 flat angles C4'-P-C4' energy: -68.598 flat angles P-C4'-P energy: -36.785 tors. eta vs tors. theta energy: -62.055 Dist. restrs. and SS energy: 4.160 (S_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: 45 Temperature: 1.300000 Total energy: -736.953466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.953466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.165266 (E_RNA) where: Base-Base interactions energy: -501.335 where: short stacking energy: -203.717 Base-Backbone interact. energy: -3.289 local terms energy: -249.541266 where: bonds (distance) C4'-P energy: -50.182 bonds (distance) P-C4' energy: -52.492 flat angles C4'-P-C4' energy: -61.687 flat angles P-C4'-P energy: -40.050 tors. eta vs tors. theta energy: -45.131 Dist. restrs. and SS energy: 17.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -690.022041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.022041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.462351 (E_RNA) where: Base-Base interactions energy: -480.601 where: short stacking energy: -192.080 Base-Backbone interact. energy: 2.956 local terms energy: -216.817360 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -52.895 flat angles C4'-P-C4' energy: -60.138 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: 4.440 (S_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: 46 Temperature: 0.900000 Total energy: -1110.998304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.998304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.743991 (E_RNA) where: Base-Base interactions energy: -778.186 where: short stacking energy: -298.013 Base-Backbone interact. energy: -2.441 local terms energy: -331.117690 where: bonds (distance) C4'-P energy: -63.867 bonds (distance) P-C4' energy: -71.426 flat angles C4'-P-C4' energy: -72.426 flat angles P-C4'-P energy: -45.506 tors. eta vs tors. theta energy: -77.892 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. 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: -1074.305308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.305308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.594787 (E_RNA) where: Base-Base interactions energy: -739.083 where: short stacking energy: -312.639 Base-Backbone interact. energy: 4.276 local terms energy: -346.787329 where: bonds (distance) C4'-P energy: -65.425 bonds (distance) P-C4' energy: -63.570 flat angles C4'-P-C4' energy: -76.838 flat angles P-C4'-P energy: -45.166 tors. eta vs tors. theta energy: -95.788 Dist. restrs. and SS energy: 7.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -994.102707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.102707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.130718 (E_RNA) where: Base-Base interactions energy: -679.563 where: short stacking energy: -290.763 Base-Backbone interact. energy: -1.732 local terms energy: -320.835402 where: bonds (distance) C4'-P energy: -64.358 bonds (distance) P-C4' energy: -65.173 flat angles C4'-P-C4' energy: -64.793 flat angles P-C4'-P energy: -45.183 tors. eta vs tors. theta energy: -81.329 Dist. restrs. and SS energy: 8.028 (S_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: 46 Temperature: 1.050000 Total energy: -982.404306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.404306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.883652 (E_RNA) where: Base-Base interactions energy: -655.719 where: short stacking energy: -289.431 Base-Backbone interact. energy: 1.232 local terms energy: -332.396198 where: bonds (distance) C4'-P energy: -68.247 bonds (distance) P-C4' energy: -61.895 flat angles C4'-P-C4' energy: -75.528 flat angles P-C4'-P energy: -46.919 tors. eta vs tors. theta energy: -79.808 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -942.154575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.154575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.705096 (E_RNA) where: Base-Base interactions energy: -657.155 where: short stacking energy: -286.187 Base-Backbone interact. energy: -0.031 local terms energy: -285.519684 where: bonds (distance) C4'-P energy: -42.384 bonds (distance) P-C4' energy: -56.022 flat angles C4'-P-C4' energy: -62.846 flat angles P-C4'-P energy: -52.081 tors. eta vs tors. theta energy: -72.187 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -933.885643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.885643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.664083 (E_RNA) where: Base-Base interactions energy: -644.413 where: short stacking energy: -282.538 Base-Backbone interact. energy: 0.521 local terms energy: -291.772382 where: bonds (distance) C4'-P energy: -46.737 bonds (distance) P-C4' energy: -65.126 flat angles C4'-P-C4' energy: -58.999 flat angles P-C4'-P energy: -36.857 tors. eta vs tors. theta energy: -84.054 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -863.922005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.922005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.514462 (E_RNA) where: Base-Base interactions energy: -585.938 where: short stacking energy: -275.510 Base-Backbone interact. energy: 1.253 local terms energy: -279.830230 where: bonds (distance) C4'-P energy: -50.243 bonds (distance) P-C4' energy: -55.762 flat angles C4'-P-C4' energy: -61.320 flat angles P-C4'-P energy: -39.228 tors. eta vs tors. theta energy: -73.276 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -831.428546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.428546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.251819 (E_RNA) where: Base-Base interactions energy: -551.347 where: short stacking energy: -229.360 Base-Backbone interact. energy: -1.550 local terms energy: -279.355621 where: bonds (distance) C4'-P energy: -50.955 bonds (distance) P-C4' energy: -59.118 flat angles C4'-P-C4' energy: -68.326 flat angles P-C4'-P energy: -37.137 tors. eta vs tors. theta energy: -63.819 Dist. restrs. and SS energy: 0.823 (S_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: 46 Temperature: 1.300000 Total energy: -737.561759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.561759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.917042 (E_RNA) where: Base-Base interactions energy: -505.105 where: short stacking energy: -217.077 Base-Backbone interact. energy: 0.517 local terms energy: -241.328930 where: bonds (distance) C4'-P energy: -45.804 bonds (distance) P-C4' energy: -59.813 flat angles C4'-P-C4' energy: -59.805 flat angles P-C4'-P energy: -35.565 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: 8.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -701.276503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.276503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.101705 (E_RNA) where: Base-Base interactions energy: -473.541 where: short stacking energy: -204.701 Base-Backbone interact. energy: 0.517 local terms energy: -234.077009 where: bonds (distance) C4'-P energy: -63.600 bonds (distance) P-C4' energy: -57.925 flat angles C4'-P-C4' energy: -44.554 flat angles P-C4'-P energy: -30.024 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 5.825 (S_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: 47 Temperature: 0.900000 Total energy: -1124.940479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.940479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.176339 (E_RNA) where: Base-Base interactions energy: -781.347 where: short stacking energy: -313.216 Base-Backbone interact. energy: -3.278 local terms energy: -340.551368 where: bonds (distance) C4'-P energy: -54.691 bonds (distance) P-C4' energy: -72.476 flat angles C4'-P-C4' energy: -76.275 flat angles P-C4'-P energy: -49.953 tors. eta vs tors. theta energy: -87.156 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1064.122408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.122408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.854216 (E_RNA) where: Base-Base interactions energy: -732.998 where: short stacking energy: -304.148 Base-Backbone interact. energy: -0.086 local terms energy: -337.770360 where: bonds (distance) C4'-P energy: -61.251 bonds (distance) P-C4' energy: -68.372 flat angles C4'-P-C4' energy: -73.859 flat angles P-C4'-P energy: -45.678 tors. eta vs tors. theta energy: -88.610 Dist. restrs. and SS energy: 6.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1044.429933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.429933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.934454 (E_RNA) where: Base-Base interactions energy: -734.805 where: short stacking energy: -312.044 Base-Backbone interact. energy: 2.427 local terms energy: -318.556074 where: bonds (distance) C4'-P energy: -56.107 bonds (distance) P-C4' energy: -64.155 flat angles C4'-P-C4' energy: -64.624 flat angles P-C4'-P energy: -47.595 tors. eta vs tors. theta energy: -86.076 Dist. restrs. and SS energy: 6.505 (S_DIST_RNA) chem. 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: -962.957341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.957341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.416634 (E_RNA) where: Base-Base interactions energy: -645.896 where: short stacking energy: -273.704 Base-Backbone interact. energy: -0.566 local terms energy: -316.954792 where: bonds (distance) C4'-P energy: -60.191 bonds (distance) P-C4' energy: -67.951 flat angles C4'-P-C4' energy: -67.889 flat angles P-C4'-P energy: -44.988 tors. eta vs tors. theta energy: -75.936 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -950.280587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.280587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.064742 (E_RNA) where: Base-Base interactions energy: -620.928 where: short stacking energy: -277.975 Base-Backbone interact. energy: -0.332 local terms energy: -332.805157 where: bonds (distance) C4'-P energy: -67.803 bonds (distance) P-C4' energy: -69.594 flat angles C4'-P-C4' energy: -66.810 flat angles P-C4'-P energy: -47.027 tors. eta vs tors. theta energy: -81.572 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -880.205912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.205912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.246468 (E_RNA) where: Base-Base interactions energy: -587.307 where: short stacking energy: -246.177 Base-Backbone interact. energy: -0.449 local terms energy: -293.489778 where: bonds (distance) C4'-P energy: -66.589 bonds (distance) P-C4' energy: -58.784 flat angles C4'-P-C4' energy: -58.028 flat angles P-C4'-P energy: -47.184 tors. eta vs tors. theta energy: -62.904 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -908.330705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.330705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.239369 (E_RNA) where: Base-Base interactions energy: -626.951 where: short stacking energy: -267.242 Base-Backbone interact. energy: -0.041 local terms energy: -283.247366 where: bonds (distance) C4'-P energy: -47.089 bonds (distance) P-C4' energy: -46.770 flat angles C4'-P-C4' energy: -62.069 flat angles P-C4'-P energy: -49.719 tors. eta vs tors. theta energy: -77.601 Dist. restrs. and SS energy: 1.909 (S_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: 47 Temperature: 1.250000 Total energy: -818.666153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.666153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.414524 (E_RNA) where: Base-Base interactions energy: -560.950 where: short stacking energy: -240.327 Base-Backbone interact. energy: -1.469 local terms energy: -258.995491 where: bonds (distance) C4'-P energy: -46.686 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -60.348 flat angles P-C4'-P energy: -46.376 tors. eta vs tors. theta energy: -57.152 Dist. restrs. and SS energy: 2.748 (S_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: 47 Temperature: 1.300000 Total energy: -712.409269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.409269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.493427 (E_RNA) where: Base-Base interactions energy: -494.050 where: short stacking energy: -222.013 Base-Backbone interact. energy: -1.093 local terms energy: -232.350540 where: bonds (distance) C4'-P energy: -51.979 bonds (distance) P-C4' energy: -47.221 flat angles C4'-P-C4' energy: -57.288 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -43.031 Dist. restrs. and SS energy: 15.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -715.440165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.440165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.931026 (E_RNA) where: Base-Base interactions energy: -480.790 where: short stacking energy: -193.715 Base-Backbone interact. energy: -1.604 local terms energy: -237.536923 where: bonds (distance) C4'-P energy: -52.658 bonds (distance) P-C4' energy: -64.005 flat angles C4'-P-C4' energy: -48.196 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: 4.491 (S_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: 48 Temperature: 0.900000 Total energy: -1134.784553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.784553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.883161 (E_RNA) where: Base-Base interactions energy: -791.993 where: short stacking energy: -319.591 Base-Backbone interact. energy: -1.055 local terms energy: -341.835887 where: bonds (distance) C4'-P energy: -61.244 bonds (distance) P-C4' energy: -69.740 flat angles C4'-P-C4' energy: -75.423 flat angles P-C4'-P energy: -46.435 tors. eta vs tors. theta energy: -88.995 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1072.347830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.347830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.286557 (E_RNA) where: Base-Base interactions energy: -742.007 where: short stacking energy: -321.838 Base-Backbone interact. energy: -1.299 local terms energy: -335.980284 where: bonds (distance) C4'-P energy: -52.889 bonds (distance) P-C4' energy: -72.254 flat angles C4'-P-C4' energy: -68.576 flat angles P-C4'-P energy: -51.010 tors. eta vs tors. theta energy: -91.251 Dist. restrs. and SS energy: 6.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1020.895159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.895159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.994523 (E_RNA) where: Base-Base interactions energy: -704.549 where: short stacking energy: -305.061 Base-Backbone interact. energy: -0.082 local terms energy: -322.363219 where: bonds (distance) C4'-P energy: -56.634 bonds (distance) P-C4' energy: -59.199 flat angles C4'-P-C4' energy: -71.416 flat angles P-C4'-P energy: -48.884 tors. eta vs tors. theta energy: -86.231 Dist. restrs. and SS energy: 6.099 (S_DIST_RNA) chem. 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: -956.254442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.254442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.260006 (E_RNA) where: Base-Base interactions energy: -635.968 where: short stacking energy: -283.743 Base-Backbone interact. energy: -0.390 local terms energy: -320.901615 where: bonds (distance) C4'-P energy: -73.617 bonds (distance) P-C4' energy: -59.564 flat angles C4'-P-C4' energy: -68.074 flat angles P-C4'-P energy: -41.702 tors. eta vs tors. theta energy: -77.945 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -969.164545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.164545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.718210 (E_RNA) where: Base-Base interactions energy: -664.520 where: short stacking energy: -282.462 Base-Backbone interact. energy: -0.860 local terms energy: -309.337716 where: bonds (distance) C4'-P energy: -61.068 bonds (distance) P-C4' energy: -60.349 flat angles C4'-P-C4' energy: -65.272 flat angles P-C4'-P energy: -45.275 tors. eta vs tors. theta energy: -77.374 Dist. restrs. and SS energy: 5.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -877.045019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.045019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.745171 (E_RNA) where: Base-Base interactions energy: -593.778 where: short stacking energy: -248.405 Base-Backbone interact. energy: 0.101 local terms energy: -284.068389 where: bonds (distance) C4'-P energy: -56.336 bonds (distance) P-C4' energy: -58.055 flat angles C4'-P-C4' energy: -67.358 flat angles P-C4'-P energy: -38.795 tors. eta vs tors. theta energy: -63.524 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -869.361916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.361916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.689308 (E_RNA) where: Base-Base interactions energy: -589.705 where: short stacking energy: -237.982 Base-Backbone interact. energy: -1.253 local terms energy: -280.730844 where: bonds (distance) C4'-P energy: -54.862 bonds (distance) P-C4' energy: -59.862 flat angles C4'-P-C4' energy: -63.748 flat angles P-C4'-P energy: -41.207 tors. eta vs tors. theta energy: -61.052 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -863.291171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.291171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.555857 (E_RNA) where: Base-Base interactions energy: -589.904 where: short stacking energy: -248.731 Base-Backbone interact. energy: -1.449 local terms energy: -273.203108 where: bonds (distance) C4'-P energy: -57.124 bonds (distance) P-C4' energy: -57.496 flat angles C4'-P-C4' energy: -55.507 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -67.731 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -697.984765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.984765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.895357 (E_RNA) where: Base-Base interactions energy: -478.367 where: short stacking energy: -199.005 Base-Backbone interact. energy: -0.467 local terms energy: -226.060992 where: bonds (distance) C4'-P energy: -45.986 bonds (distance) P-C4' energy: -48.767 flat angles C4'-P-C4' energy: -56.279 flat angles P-C4'-P energy: -39.116 tors. eta vs tors. theta energy: -35.912 Dist. restrs. and SS energy: 6.911 (S_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: 48 Temperature: 1.350000 Total energy: -701.923299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.923299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.873421 (E_RNA) where: Base-Base interactions energy: -480.227 where: short stacking energy: -190.977 Base-Backbone interact. energy: -1.040 local terms energy: -228.606395 where: bonds (distance) C4'-P energy: -48.652 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -49.767 flat angles P-C4'-P energy: -38.841 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 7.950 (S_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: 49 Temperature: 0.900000 Total energy: -1113.391071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.391071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.766361 (E_RNA) where: Base-Base interactions energy: -787.286 where: short stacking energy: -313.104 Base-Backbone interact. energy: -1.219 local terms energy: -325.261724 where: bonds (distance) C4'-P energy: -63.039 bonds (distance) P-C4' energy: -61.046 flat angles C4'-P-C4' energy: -68.304 flat angles P-C4'-P energy: -45.129 tors. eta vs tors. theta energy: -87.744 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. 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: -1068.864161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.864161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.104300 (E_RNA) where: Base-Base interactions energy: -725.108 where: short stacking energy: -323.487 Base-Backbone interact. energy: -1.042 local terms energy: -349.954700 where: bonds (distance) C4'-P energy: -68.246 bonds (distance) P-C4' energy: -63.847 flat angles C4'-P-C4' energy: -76.984 flat angles P-C4'-P energy: -47.203 tors. eta vs tors. theta energy: -93.675 Dist. restrs. and SS energy: 7.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1032.131987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.131987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.778223 (E_RNA) where: Base-Base interactions energy: -694.026 where: short stacking energy: -311.950 Base-Backbone interact. energy: 2.151 local terms energy: -346.902397 where: bonds (distance) C4'-P energy: -59.136 bonds (distance) P-C4' energy: -68.409 flat angles C4'-P-C4' energy: -75.505 flat angles P-C4'-P energy: -49.940 tors. eta vs tors. theta energy: -93.913 Dist. restrs. and SS energy: 6.646 (S_DIST_RNA) chem. 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: -980.028469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.028469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.189266 (E_RNA) where: Base-Base interactions energy: -664.462 where: short stacking energy: -281.919 Base-Backbone interact. energy: -0.168 local terms energy: -315.558868 where: bonds (distance) C4'-P energy: -55.012 bonds (distance) P-C4' energy: -62.338 flat angles C4'-P-C4' energy: -66.113 flat angles P-C4'-P energy: -47.504 tors. eta vs tors. theta energy: -84.592 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -947.730328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.730328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.389473 (E_RNA) where: Base-Base interactions energy: -653.652 where: short stacking energy: -279.655 Base-Backbone interact. energy: -0.786 local terms energy: -299.950689 where: bonds (distance) C4'-P energy: -55.792 bonds (distance) P-C4' energy: -60.693 flat angles C4'-P-C4' energy: -61.040 flat angles P-C4'-P energy: -40.117 tors. eta vs tors. theta energy: -82.309 Dist. restrs. and SS energy: 6.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -890.198153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.198153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.790618 (E_RNA) where: Base-Base interactions energy: -610.631 where: short stacking energy: -257.601 Base-Backbone interact. energy: 4.056 local terms energy: -284.215458 where: bonds (distance) C4'-P energy: -55.063 bonds (distance) P-C4' energy: -62.058 flat angles C4'-P-C4' energy: -65.141 flat angles P-C4'-P energy: -35.718 tors. eta vs tors. theta energy: -66.236 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -831.861189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.861189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.459894 (E_RNA) where: Base-Base interactions energy: -561.253 where: short stacking energy: -232.548 Base-Backbone interact. energy: 3.431 local terms energy: -277.638508 where: bonds (distance) C4'-P energy: -48.365 bonds (distance) P-C4' energy: -63.231 flat angles C4'-P-C4' energy: -69.244 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -64.592 Dist. restrs. and SS energy: 3.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -859.635080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.635080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.219799 (E_RNA) where: Base-Base interactions energy: -588.671 where: short stacking energy: -248.215 Base-Backbone interact. energy: -0.894 local terms energy: -272.655230 where: bonds (distance) C4'-P energy: -48.487 bonds (distance) P-C4' energy: -57.860 flat angles C4'-P-C4' energy: -57.187 flat angles P-C4'-P energy: -38.275 tors. eta vs tors. theta energy: -70.847 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -703.009092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.009092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.775759 (E_RNA) where: Base-Base interactions energy: -487.163 where: short stacking energy: -198.422 Base-Backbone interact. energy: -2.519 local terms energy: -221.093069 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -56.034 flat angles C4'-P-C4' energy: -47.820 flat angles P-C4'-P energy: -39.186 tors. eta vs tors. theta energy: -37.115 Dist. restrs. and SS energy: 7.767 (S_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: 49 Temperature: 1.350000 Total energy: -705.909596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.909596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.814840 (E_RNA) where: Base-Base interactions energy: -463.603 where: short stacking energy: -205.949 Base-Backbone interact. energy: -0.671 local terms energy: -251.540714 where: bonds (distance) C4'-P energy: -58.732 bonds (distance) P-C4' energy: -55.748 flat angles C4'-P-C4' energy: -59.232 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -44.943 Dist. restrs. and SS energy: 9.905 (S_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: 50 Temperature: 0.900000 Total energy: -1102.594628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.594628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.900576 (E_RNA) where: Base-Base interactions energy: -764.645 where: short stacking energy: -316.228 Base-Backbone interact. energy: 0.817 local terms energy: -339.071995 where: bonds (distance) C4'-P energy: -58.801 bonds (distance) P-C4' energy: -75.009 flat angles C4'-P-C4' energy: -69.856 flat angles P-C4'-P energy: -52.022 tors. eta vs tors. theta energy: -83.384 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. 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: -1064.687003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.687003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.976028 (E_RNA) where: Base-Base interactions energy: -739.166 where: short stacking energy: -325.219 Base-Backbone interact. energy: -1.521 local terms energy: -331.289231 where: bonds (distance) C4'-P energy: -51.304 bonds (distance) P-C4' energy: -65.854 flat angles C4'-P-C4' energy: -71.950 flat angles P-C4'-P energy: -51.371 tors. eta vs tors. theta energy: -90.810 Dist. restrs. and SS energy: 7.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1076.493656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.493656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.229388 (E_RNA) where: Base-Base interactions energy: -741.698 where: short stacking energy: -325.063 Base-Backbone interact. energy: -0.289 local terms energy: -340.241594 where: bonds (distance) C4'-P energy: -61.362 bonds (distance) P-C4' energy: -60.559 flat angles C4'-P-C4' energy: -74.819 flat angles P-C4'-P energy: -42.167 tors. eta vs tors. theta energy: -101.334 Dist. restrs. and SS energy: 5.736 (S_DIST_RNA) chem. 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: -987.341348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.341348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.533661 (E_RNA) where: Base-Base interactions energy: -656.997 where: short stacking energy: -299.116 Base-Backbone interact. energy: 0.762 local terms energy: -331.298370 where: bonds (distance) C4'-P energy: -45.511 bonds (distance) P-C4' energy: -66.432 flat angles C4'-P-C4' energy: -79.834 flat angles P-C4'-P energy: -50.572 tors. eta vs tors. theta energy: -88.948 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -934.342706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.342706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.963963 (E_RNA) where: Base-Base interactions energy: -640.382 where: short stacking energy: -275.664 Base-Backbone interact. energy: -0.336 local terms energy: -294.245889 where: bonds (distance) C4'-P energy: -57.261 bonds (distance) P-C4' energy: -66.848 flat angles C4'-P-C4' energy: -62.040 flat angles P-C4'-P energy: -50.654 tors. eta vs tors. theta energy: -57.443 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -951.171543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.171543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.889970 (E_RNA) where: Base-Base interactions energy: -658.620 where: short stacking energy: -295.964 Base-Backbone interact. energy: -0.554 local terms energy: -298.715671 where: bonds (distance) C4'-P energy: -49.886 bonds (distance) P-C4' energy: -48.195 flat angles C4'-P-C4' energy: -77.620 flat angles P-C4'-P energy: -40.728 tors. eta vs tors. theta energy: -82.286 Dist. restrs. and SS energy: 6.718 (S_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: 50 Temperature: 1.200000 Total energy: -876.121935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.121935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.649952 (E_RNA) where: Base-Base interactions energy: -582.616 where: short stacking energy: -248.802 Base-Backbone interact. energy: -0.739 local terms energy: -295.294567 where: bonds (distance) C4'-P energy: -62.678 bonds (distance) P-C4' energy: -67.301 flat angles C4'-P-C4' energy: -68.923 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -63.802 Dist. restrs. and SS energy: 2.528 (S_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: 50 Temperature: 1.250000 Total energy: -830.969219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.969219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.972475 (E_RNA) where: Base-Base interactions energy: -561.451 where: short stacking energy: -217.109 Base-Backbone interact. energy: -1.575 local terms energy: -269.946394 where: bonds (distance) C4'-P energy: -38.385 bonds (distance) P-C4' energy: -69.761 flat angles C4'-P-C4' energy: -60.102 flat angles P-C4'-P energy: -44.134 tors. eta vs tors. theta energy: -57.565 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -735.947787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.947787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.845191 (E_RNA) where: Base-Base interactions energy: -491.101 where: short stacking energy: -213.367 Base-Backbone interact. energy: -1.513 local terms energy: -245.231352 where: bonds (distance) C4'-P energy: -50.085 bonds (distance) P-C4' energy: -48.938 flat angles C4'-P-C4' energy: -59.166 flat angles P-C4'-P energy: -38.685 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 1.897 (S_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: 50 Temperature: 1.350000 Total energy: -680.227233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.227233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.386357 (E_RNA) where: Base-Base interactions energy: -452.057 where: short stacking energy: -185.379 Base-Backbone interact. energy: -1.778 local terms energy: -237.550925 where: bonds (distance) C4'-P energy: -55.804 bonds (distance) P-C4' energy: -61.808 flat angles C4'-P-C4' energy: -43.380 flat angles P-C4'-P energy: -33.004 tors. eta vs tors. theta energy: -43.555 Dist. restrs. and SS energy: 11.159 (S_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: 51 Temperature: 0.900000 Total energy: -1116.598468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.598468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.686322 (E_RNA) where: Base-Base interactions energy: -777.021 where: short stacking energy: -307.979 Base-Backbone interact. energy: -1.220 local terms energy: -339.444988 where: bonds (distance) C4'-P energy: -62.951 bonds (distance) P-C4' energy: -68.941 flat angles C4'-P-C4' energy: -72.060 flat angles P-C4'-P energy: -49.993 tors. eta vs tors. theta energy: -85.500 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1105.260187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.260187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.913017 (E_RNA) where: Base-Base interactions energy: -763.683 where: short stacking energy: -326.132 Base-Backbone interact. energy: -0.626 local terms energy: -346.603684 where: bonds (distance) C4'-P energy: -63.095 bonds (distance) P-C4' energy: -64.692 flat angles C4'-P-C4' energy: -66.100 flat angles P-C4'-P energy: -52.995 tors. eta vs tors. theta energy: -99.722 Dist. restrs. and SS energy: 5.653 (S_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: 51 Temperature: 1.000000 Total energy: -1036.835342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.835342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.031839 (E_RNA) where: Base-Base interactions energy: -717.394 where: short stacking energy: -314.143 Base-Backbone interact. energy: -0.414 local terms energy: -324.223503 where: bonds (distance) C4'-P energy: -57.890 bonds (distance) P-C4' energy: -64.291 flat angles C4'-P-C4' energy: -67.766 flat angles P-C4'-P energy: -45.426 tors. eta vs tors. theta energy: -88.851 Dist. restrs. and SS energy: 5.196 (S_DIST_RNA) chem. 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: -973.692684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.692684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.984716 (E_RNA) where: Base-Base interactions energy: -646.769 where: short stacking energy: -270.015 Base-Backbone interact. energy: -0.949 local terms energy: -326.266870 where: bonds (distance) C4'-P energy: -67.471 bonds (distance) P-C4' energy: -59.319 flat angles C4'-P-C4' energy: -74.988 flat angles P-C4'-P energy: -43.664 tors. eta vs tors. theta energy: -80.825 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -898.168976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.168976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.654654 (E_RNA) where: Base-Base interactions energy: -596.652 where: short stacking energy: -267.961 Base-Backbone interact. energy: -0.635 local terms energy: -302.367481 where: bonds (distance) C4'-P energy: -57.638 bonds (distance) P-C4' energy: -59.626 flat angles C4'-P-C4' energy: -67.476 flat angles P-C4'-P energy: -41.948 tors. eta vs tors. theta energy: -75.680 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -936.030009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.030009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.171070 (E_RNA) where: Base-Base interactions energy: -640.504 where: short stacking energy: -286.506 Base-Backbone interact. energy: -0.986 local terms energy: -299.680784 where: bonds (distance) C4'-P energy: -54.370 bonds (distance) P-C4' energy: -49.731 flat angles C4'-P-C4' energy: -64.192 flat angles P-C4'-P energy: -48.010 tors. eta vs tors. theta energy: -83.377 Dist. restrs. and SS energy: 5.141 (S_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: 51 Temperature: 1.200000 Total energy: -856.448535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.448535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.348717 (E_RNA) where: Base-Base interactions energy: -594.248 where: short stacking energy: -256.833 Base-Backbone interact. energy: -0.963 local terms energy: -263.137455 where: bonds (distance) C4'-P energy: -49.583 bonds (distance) P-C4' energy: -50.686 flat angles C4'-P-C4' energy: -62.204 flat angles P-C4'-P energy: -34.367 tors. eta vs tors. theta energy: -66.297 Dist. restrs. and SS energy: 1.900 (S_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: 51 Temperature: 1.250000 Total energy: -799.676738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.676738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.990050 (E_RNA) where: Base-Base interactions energy: -541.971 where: short stacking energy: -237.518 Base-Backbone interact. energy: 2.549 local terms energy: -264.567896 where: bonds (distance) C4'-P energy: -50.845 bonds (distance) P-C4' energy: -56.750 flat angles C4'-P-C4' energy: -63.181 flat angles P-C4'-P energy: -38.343 tors. eta vs tors. theta energy: -55.449 Dist. restrs. and SS energy: 4.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -747.705638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.705638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.384005 (E_RNA) where: Base-Base interactions energy: -502.174 where: short stacking energy: -215.273 Base-Backbone interact. energy: 0.190 local terms energy: -252.400652 where: bonds (distance) C4'-P energy: -57.114 bonds (distance) P-C4' energy: -57.346 flat angles C4'-P-C4' energy: -52.289 flat angles P-C4'-P energy: -31.973 tors. eta vs tors. theta energy: -53.679 Dist. restrs. and SS energy: 6.678 (S_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: 51 Temperature: 1.350000 Total energy: -636.907810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.907810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.188681 (E_RNA) where: Base-Base interactions energy: -428.451 where: short stacking energy: -167.000 Base-Backbone interact. energy: -0.153 local terms energy: -212.584872 where: bonds (distance) C4'-P energy: -46.198 bonds (distance) P-C4' energy: -52.582 flat angles C4'-P-C4' energy: -54.865 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -28.604 Dist. restrs. and SS energy: 4.281 (S_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: 52 Temperature: 0.900000 Total energy: -1129.834973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.834973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.322339 (E_RNA) where: Base-Base interactions energy: -791.803 where: short stacking energy: -326.804 Base-Backbone interact. energy: -0.615 local terms energy: -337.903880 where: bonds (distance) C4'-P energy: -56.192 bonds (distance) P-C4' energy: -70.453 flat angles C4'-P-C4' energy: -73.354 flat angles P-C4'-P energy: -44.748 tors. eta vs tors. theta energy: -93.156 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1112.052618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.052618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.035823 (E_RNA) where: Base-Base interactions energy: -776.239 where: short stacking energy: -335.744 Base-Backbone interact. energy: -2.655 local terms energy: -340.141906 where: bonds (distance) C4'-P energy: -65.617 bonds (distance) P-C4' energy: -56.909 flat angles C4'-P-C4' energy: -80.379 flat angles P-C4'-P energy: -39.555 tors. eta vs tors. theta energy: -97.682 Dist. restrs. and SS energy: 6.983 (S_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: 52 Temperature: 1.000000 Total energy: -1063.587923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.587923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.048515 (E_RNA) where: Base-Base interactions energy: -722.683 where: short stacking energy: -327.794 Base-Backbone interact. energy: -1.571 local terms energy: -346.794703 where: bonds (distance) C4'-P energy: -61.384 bonds (distance) P-C4' energy: -62.869 flat angles C4'-P-C4' energy: -75.722 flat angles P-C4'-P energy: -49.170 tors. eta vs tors. theta energy: -97.650 Dist. restrs. and SS energy: 7.461 (S_DIST_RNA) chem. 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: -968.189087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.189087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.998668 (E_RNA) where: Base-Base interactions energy: -644.837 where: short stacking energy: -298.763 Base-Backbone interact. energy: -1.157 local terms energy: -323.004449 where: bonds (distance) C4'-P energy: -58.376 bonds (distance) P-C4' energy: -58.849 flat angles C4'-P-C4' energy: -72.752 flat angles P-C4'-P energy: -43.772 tors. eta vs tors. theta energy: -89.257 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -980.504761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.504761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.887729 (E_RNA) where: Base-Base interactions energy: -671.917 where: short stacking energy: -301.385 Base-Backbone interact. energy: -0.398 local terms energy: -314.572780 where: bonds (distance) C4'-P energy: -66.604 bonds (distance) P-C4' energy: -55.387 flat angles C4'-P-C4' energy: -62.127 flat angles P-C4'-P energy: -43.784 tors. eta vs tors. theta energy: -86.671 Dist. restrs. and SS energy: 6.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -880.237022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.237022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.254961 (E_RNA) where: Base-Base interactions energy: -587.895 where: short stacking energy: -267.670 Base-Backbone interact. energy: -1.270 local terms energy: -292.090611 where: bonds (distance) C4'-P energy: -54.946 bonds (distance) P-C4' energy: -60.558 flat angles C4'-P-C4' energy: -62.384 flat angles P-C4'-P energy: -41.849 tors. eta vs tors. theta energy: -72.354 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -877.551121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.551121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.991980 (E_RNA) where: Base-Base interactions energy: -591.211 where: short stacking energy: -269.062 Base-Backbone interact. energy: -0.661 local terms energy: -288.120314 where: bonds (distance) C4'-P energy: -64.863 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -63.572 flat angles P-C4'-P energy: -40.965 tors. eta vs tors. theta energy: -73.985 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -824.680418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.680418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.271787 (E_RNA) where: Base-Base interactions energy: -563.068 where: short stacking energy: -232.608 Base-Backbone interact. energy: -2.443 local terms energy: -259.760349 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -56.091 flat angles C4'-P-C4' energy: -61.611 flat angles P-C4'-P energy: -37.935 tors. eta vs tors. theta energy: -62.904 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -765.707866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.707866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.207148 (E_RNA) where: Base-Base interactions energy: -527.141 where: short stacking energy: -220.009 Base-Backbone interact. energy: -1.005 local terms energy: -239.061244 where: bonds (distance) C4'-P energy: -48.793 bonds (distance) P-C4' energy: -48.394 flat angles C4'-P-C4' energy: -52.738 flat angles P-C4'-P energy: -37.780 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 1.499 (S_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: 52 Temperature: 1.350000 Total energy: -655.479267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.479267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.153850 (E_RNA) where: Base-Base interactions energy: -429.772 where: short stacking energy: -199.446 Base-Backbone interact. energy: -1.036 local terms energy: -233.345745 where: bonds (distance) C4'-P energy: -56.306 bonds (distance) P-C4' energy: -55.423 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -32.385 tors. eta vs tors. theta energy: -43.944 Dist. restrs. and SS energy: 8.675 (S_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: 53 Temperature: 0.900000 Total energy: -1114.807886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.807886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.126397 (E_RNA) where: Base-Base interactions energy: -769.874 where: short stacking energy: -308.474 Base-Backbone interact. energy: -1.020 local terms energy: -344.232433 where: bonds (distance) C4'-P energy: -69.586 bonds (distance) P-C4' energy: -67.295 flat angles C4'-P-C4' energy: -73.259 flat angles P-C4'-P energy: -47.754 tors. eta vs tors. theta energy: -86.339 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1123.929958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.929958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.248469 (E_RNA) where: Base-Base interactions energy: -782.675 where: short stacking energy: -340.268 Base-Backbone interact. energy: -2.091 local terms energy: -345.482338 where: bonds (distance) C4'-P energy: -54.933 bonds (distance) P-C4' energy: -60.644 flat angles C4'-P-C4' energy: -77.620 flat angles P-C4'-P energy: -50.739 tors. eta vs tors. theta energy: -101.545 Dist. restrs. and SS energy: 6.319 (S_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: -1036.478647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.478647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.383722 (E_RNA) where: Base-Base interactions energy: -702.519 where: short stacking energy: -291.197 Base-Backbone interact. energy: -3.541 local terms energy: -336.323818 where: bonds (distance) C4'-P energy: -59.272 bonds (distance) P-C4' energy: -64.168 flat angles C4'-P-C4' energy: -70.566 flat angles P-C4'-P energy: -51.996 tors. eta vs tors. theta energy: -90.322 Dist. restrs. and SS energy: 5.905 (S_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: 53 Temperature: 1.050000 Total energy: -981.221205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.221205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.393686 (E_RNA) where: Base-Base interactions energy: -668.430 where: short stacking energy: -288.240 Base-Backbone interact. energy: -0.718 local terms energy: -317.245249 where: bonds (distance) C4'-P energy: -59.172 bonds (distance) P-C4' energy: -56.973 flat angles C4'-P-C4' energy: -80.467 flat angles P-C4'-P energy: -42.581 tors. eta vs tors. theta energy: -78.052 Dist. restrs. and SS energy: 5.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -916.912671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.912671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.138630 (E_RNA) where: Base-Base interactions energy: -623.624 where: short stacking energy: -261.752 Base-Backbone interact. energy: 0.193 local terms energy: -293.707215 where: bonds (distance) C4'-P energy: -58.143 bonds (distance) P-C4' energy: -47.412 flat angles C4'-P-C4' energy: -65.756 flat angles P-C4'-P energy: -41.327 tors. eta vs tors. theta energy: -81.069 Dist. restrs. and SS energy: 0.226 (S_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: 53 Temperature: 1.150000 Total energy: -904.134850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.134850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.531785 (E_RNA) where: Base-Base interactions energy: -612.638 where: short stacking energy: -259.208 Base-Backbone interact. energy: 0.477 local terms energy: -292.370090 where: bonds (distance) C4'-P energy: -53.458 bonds (distance) P-C4' energy: -58.804 flat angles C4'-P-C4' energy: -73.613 flat angles P-C4'-P energy: -45.660 tors. eta vs tors. theta energy: -60.835 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -825.194516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.194516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.852657 (E_RNA) where: Base-Base interactions energy: -558.519 where: short stacking energy: -226.886 Base-Backbone interact. energy: -1.054 local terms energy: -266.280015 where: bonds (distance) C4'-P energy: -46.545 bonds (distance) P-C4' energy: -59.389 flat angles C4'-P-C4' energy: -55.538 flat angles P-C4'-P energy: -46.345 tors. eta vs tors. theta energy: -58.464 Dist. restrs. and SS energy: 0.658 (S_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: 53 Temperature: 1.250000 Total energy: -824.990453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.990453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.526622 (E_RNA) where: Base-Base interactions energy: -553.404 where: short stacking energy: -235.023 Base-Backbone interact. energy: -2.858 local terms energy: -270.264790 where: bonds (distance) C4'-P energy: -58.652 bonds (distance) P-C4' energy: -44.210 flat angles C4'-P-C4' energy: -67.652 flat angles P-C4'-P energy: -41.581 tors. eta vs tors. theta energy: -58.170 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -755.708544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.708544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.063169 (E_RNA) where: Base-Base interactions energy: -510.723 where: short stacking energy: -219.399 Base-Backbone interact. energy: 0.589 local terms energy: -247.928309 where: bonds (distance) C4'-P energy: -50.540 bonds (distance) P-C4' energy: -58.070 flat angles C4'-P-C4' energy: -62.476 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -43.967 Dist. restrs. and SS energy: 2.355 (S_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: 53 Temperature: 1.350000 Total energy: -660.787608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.787608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.021540 (E_RNA) where: Base-Base interactions energy: -446.653 where: short stacking energy: -179.755 Base-Backbone interact. energy: 1.224 local terms energy: -220.593066 where: bonds (distance) C4'-P energy: -47.362 bonds (distance) P-C4' energy: -50.571 flat angles C4'-P-C4' energy: -55.170 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 5.234 (S_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: 54 Temperature: 0.900000 Total energy: -1118.137496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.137496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.241028 (E_RNA) where: Base-Base interactions energy: -774.660 where: short stacking energy: -313.788 Base-Backbone interact. energy: -2.203 local terms energy: -341.377681 where: bonds (distance) C4'-P energy: -65.743 bonds (distance) P-C4' energy: -69.950 flat angles C4'-P-C4' energy: -67.149 flat angles P-C4'-P energy: -50.144 tors. eta vs tors. theta energy: -88.391 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1114.921736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.921736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.961350 (E_RNA) where: Base-Base interactions energy: -759.676 where: short stacking energy: -333.503 Base-Backbone interact. energy: 0.574 local terms energy: -362.859673 where: bonds (distance) C4'-P energy: -65.298 bonds (distance) P-C4' energy: -64.693 flat angles C4'-P-C4' energy: -73.339 flat angles P-C4'-P energy: -55.991 tors. eta vs tors. theta energy: -103.538 Dist. restrs. and SS energy: 7.040 (S_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: -1034.846597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.846597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.813822 (E_RNA) where: Base-Base interactions energy: -719.442 where: short stacking energy: -284.129 Base-Backbone interact. energy: -2.218 local terms energy: -319.153385 where: bonds (distance) C4'-P energy: -56.667 bonds (distance) P-C4' energy: -59.837 flat angles C4'-P-C4' energy: -74.963 flat angles P-C4'-P energy: -45.248 tors. eta vs tors. theta energy: -82.439 Dist. restrs. and SS energy: 5.967 (S_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: 54 Temperature: 1.050000 Total energy: -976.834788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.834788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.614896 (E_RNA) where: Base-Base interactions energy: -673.569 where: short stacking energy: -291.411 Base-Backbone interact. energy: 1.785 local terms energy: -311.830859 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -58.445 flat angles C4'-P-C4' energy: -67.442 flat angles P-C4'-P energy: -57.063 tors. eta vs tors. theta energy: -80.956 Dist. restrs. and SS energy: 6.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -952.510010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.510010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.242524 (E_RNA) where: Base-Base interactions energy: -635.330 where: short stacking energy: -283.821 Base-Backbone interact. energy: -3.903 local terms energy: -314.009663 where: bonds (distance) C4'-P energy: -54.981 bonds (distance) P-C4' energy: -58.468 flat angles C4'-P-C4' energy: -72.576 flat angles P-C4'-P energy: -48.939 tors. eta vs tors. theta energy: -79.046 Dist. restrs. and SS energy: 0.733 (S_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: 54 Temperature: 1.150000 Total energy: -858.527618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.527618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.419560 (E_RNA) where: Base-Base interactions energy: -586.938 where: short stacking energy: -260.070 Base-Backbone interact. energy: -1.305 local terms energy: -273.176284 where: bonds (distance) C4'-P energy: -50.210 bonds (distance) P-C4' energy: -47.846 flat angles C4'-P-C4' energy: -63.266 flat angles P-C4'-P energy: -45.392 tors. eta vs tors. theta energy: -66.463 Dist. restrs. and SS energy: 2.892 (S_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: 54 Temperature: 1.200000 Total energy: -847.803280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.803280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.447293 (E_RNA) where: Base-Base interactions energy: -575.530 where: short stacking energy: -212.349 Base-Backbone interact. energy: -1.851 local terms energy: -274.066068 where: bonds (distance) C4'-P energy: -55.468 bonds (distance) P-C4' energy: -56.314 flat angles C4'-P-C4' energy: -63.175 flat angles P-C4'-P energy: -43.453 tors. eta vs tors. theta energy: -55.656 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -811.196897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.196897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.797910 (E_RNA) where: Base-Base interactions energy: -571.971 where: short stacking energy: -230.728 Base-Backbone interact. energy: -1.411 local terms energy: -242.416475 where: bonds (distance) C4'-P energy: -45.726 bonds (distance) P-C4' energy: -55.516 flat angles C4'-P-C4' energy: -63.104 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 4.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -768.924673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.924673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.904763 (E_RNA) where: Base-Base interactions energy: -521.570 where: short stacking energy: -215.949 Base-Backbone interact. energy: -2.008 local terms energy: -250.326677 where: bonds (distance) C4'-P energy: -50.856 bonds (distance) P-C4' energy: -47.562 flat angles C4'-P-C4' energy: -64.329 flat angles P-C4'-P energy: -38.752 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 4.980 (S_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: -715.053786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.053786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.136247 (E_RNA) where: Base-Base interactions energy: -504.671 where: short stacking energy: -223.101 Base-Backbone interact. energy: 0.640 local terms energy: -215.105860 where: bonds (distance) C4'-P energy: -42.237 bonds (distance) P-C4' energy: -48.462 flat angles C4'-P-C4' energy: -51.118 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 4.082 (S_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: 55 Temperature: 0.900000 Total energy: -1102.715473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.715473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.278112 (E_RNA) where: Base-Base interactions energy: -761.267 where: short stacking energy: -315.011 Base-Backbone interact. energy: -1.802 local terms energy: -340.208712 where: bonds (distance) C4'-P energy: -75.349 bonds (distance) P-C4' energy: -69.225 flat angles C4'-P-C4' energy: -64.569 flat angles P-C4'-P energy: -53.270 tors. eta vs tors. theta energy: -77.795 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1138.574517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.574517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.060547 (E_RNA) where: Base-Base interactions energy: -783.510 where: short stacking energy: -338.321 Base-Backbone interact. energy: -1.277 local terms energy: -360.272957 where: bonds (distance) C4'-P energy: -63.800 bonds (distance) P-C4' energy: -67.930 flat angles C4'-P-C4' energy: -75.835 flat angles P-C4'-P energy: -47.900 tors. eta vs tors. theta energy: -104.808 Dist. restrs. and SS energy: 6.486 (S_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: 55 Temperature: 1.000000 Total energy: -1039.409029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.409029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.273530 (E_RNA) where: Base-Base interactions energy: -719.625 where: short stacking energy: -313.199 Base-Backbone interact. energy: -0.977 local terms energy: -325.671824 where: bonds (distance) C4'-P energy: -57.119 bonds (distance) P-C4' energy: -60.635 flat angles C4'-P-C4' energy: -73.196 flat angles P-C4'-P energy: -42.201 tors. eta vs tors. theta energy: -92.521 Dist. restrs. and SS energy: 6.865 (S_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: 55 Temperature: 1.050000 Total energy: -955.360372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.360372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.220463 (E_RNA) where: Base-Base interactions energy: -662.212 where: short stacking energy: -291.278 Base-Backbone interact. energy: -0.088 local terms energy: -299.920706 where: bonds (distance) C4'-P energy: -54.698 bonds (distance) P-C4' energy: -50.661 flat angles C4'-P-C4' energy: -70.606 flat angles P-C4'-P energy: -46.233 tors. eta vs tors. theta energy: -77.723 Dist. restrs. and SS energy: 6.860 (S_DIST_RNA) chem. 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: -941.803682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.803682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.619702 (E_RNA) where: Base-Base interactions energy: -621.002 where: short stacking energy: -274.076 Base-Backbone interact. energy: -1.232 local terms energy: -320.385620 where: bonds (distance) C4'-P energy: -65.325 bonds (distance) P-C4' energy: -60.860 flat angles C4'-P-C4' energy: -73.440 flat angles P-C4'-P energy: -44.118 tors. eta vs tors. theta energy: -76.643 Dist. restrs. and SS energy: 0.816 (S_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: 55 Temperature: 1.150000 Total energy: -863.530089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.530089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.829584 (E_RNA) where: Base-Base interactions energy: -589.642 where: short stacking energy: -255.665 Base-Backbone interact. energy: 4.226 local terms energy: -279.413900 where: bonds (distance) C4'-P energy: -49.960 bonds (distance) P-C4' energy: -56.169 flat angles C4'-P-C4' energy: -63.949 flat angles P-C4'-P energy: -40.044 tors. eta vs tors. theta energy: -69.291 Dist. restrs. and SS energy: 1.299 (S_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: -851.119169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.119169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.708780 (E_RNA) where: Base-Base interactions energy: -571.525 where: short stacking energy: -251.160 Base-Backbone interact. energy: 0.941 local terms energy: -282.124468 where: bonds (distance) C4'-P energy: -57.741 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -62.429 flat angles P-C4'-P energy: -40.238 tors. eta vs tors. theta energy: -79.592 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -777.544561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.544561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.209886 (E_RNA) where: Base-Base interactions energy: -513.509 where: short stacking energy: -213.177 Base-Backbone interact. energy: -0.521 local terms energy: -267.179758 where: bonds (distance) C4'-P energy: -56.543 bonds (distance) P-C4' energy: -48.505 flat angles C4'-P-C4' energy: -70.986 flat angles P-C4'-P energy: -38.807 tors. eta vs tors. theta energy: -52.338 Dist. restrs. and SS energy: 3.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -805.677431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.677431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.472967 (E_RNA) where: Base-Base interactions energy: -544.290 where: short stacking energy: -234.526 Base-Backbone interact. energy: -0.254 local terms energy: -261.929020 where: bonds (distance) C4'-P energy: -50.369 bonds (distance) P-C4' energy: -48.137 flat angles C4'-P-C4' energy: -60.222 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -68.693 Dist. restrs. and SS energy: 0.796 (S_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: -750.306687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.306687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.749978 (E_RNA) where: Base-Base interactions energy: -494.754 where: short stacking energy: -212.108 Base-Backbone interact. energy: -0.695 local terms energy: -260.300426 where: bonds (distance) C4'-P energy: -61.125 bonds (distance) P-C4' energy: -45.051 flat angles C4'-P-C4' energy: -57.422 flat angles P-C4'-P energy: -44.390 tors. eta vs tors. theta energy: -52.313 Dist. restrs. and SS energy: 5.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1131.513473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.513473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.082159 (E_RNA) where: Base-Base interactions energy: -775.756 where: short stacking energy: -353.090 Base-Backbone interact. energy: -0.780 local terms energy: -360.546852 where: bonds (distance) C4'-P energy: -63.200 bonds (distance) P-C4' energy: -61.664 flat angles C4'-P-C4' energy: -74.481 flat angles P-C4'-P energy: -50.089 tors. eta vs tors. theta energy: -111.113 Dist. restrs. and SS energy: 5.569 (S_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: 56 Temperature: 0.950000 Total energy: -1090.828846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.828846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.582519 (E_RNA) where: Base-Base interactions energy: -747.060 where: short stacking energy: -290.888 Base-Backbone interact. energy: -2.533 local terms energy: -341.989334 where: bonds (distance) C4'-P energy: -65.106 bonds (distance) P-C4' energy: -74.814 flat angles C4'-P-C4' energy: -71.546 flat angles P-C4'-P energy: -51.782 tors. eta vs tors. theta energy: -78.742 Dist. restrs. and SS energy: 0.754 (S_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: 56 Temperature: 1.000000 Total energy: -1061.853067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.853067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.295809 (E_RNA) where: Base-Base interactions energy: -734.570 where: short stacking energy: -302.979 Base-Backbone interact. energy: 1.544 local terms energy: -335.269443 where: bonds (distance) C4'-P energy: -55.030 bonds (distance) P-C4' energy: -66.295 flat angles C4'-P-C4' energy: -70.262 flat angles P-C4'-P energy: -47.648 tors. eta vs tors. theta energy: -96.034 Dist. restrs. and SS energy: 6.443 (S_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: 56 Temperature: 1.050000 Total energy: -985.316843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.316843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.130768 (E_RNA) where: Base-Base interactions energy: -663.648 where: short stacking energy: -294.931 Base-Backbone interact. energy: 0.067 local terms energy: -328.549756 where: bonds (distance) C4'-P energy: -60.607 bonds (distance) P-C4' energy: -64.196 flat angles C4'-P-C4' energy: -72.680 flat angles P-C4'-P energy: -51.771 tors. eta vs tors. theta energy: -79.296 Dist. restrs. and SS energy: 6.814 (S_DIST_RNA) chem. 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: -931.830726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.830726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.532796 (E_RNA) where: Base-Base interactions energy: -632.941 where: short stacking energy: -276.165 Base-Backbone interact. energy: -3.709 local terms energy: -295.882797 where: bonds (distance) C4'-P energy: -56.691 bonds (distance) P-C4' energy: -60.738 flat angles C4'-P-C4' energy: -66.628 flat angles P-C4'-P energy: -41.334 tors. eta vs tors. theta energy: -70.493 Dist. restrs. and SS energy: 0.702 (S_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: 56 Temperature: 1.150000 Total energy: -842.940334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.940334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.249312 (E_RNA) where: Base-Base interactions energy: -562.046 where: short stacking energy: -232.810 Base-Backbone interact. energy: -0.706 local terms energy: -283.497780 where: bonds (distance) C4'-P energy: -51.756 bonds (distance) P-C4' energy: -53.928 flat angles C4'-P-C4' energy: -67.856 flat angles P-C4'-P energy: -44.007 tors. eta vs tors. theta energy: -65.951 Dist. restrs. and SS energy: 3.309 (S_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: -908.997180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.997180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.133760 (E_RNA) where: Base-Base interactions energy: -622.353 where: short stacking energy: -270.964 Base-Backbone interact. energy: -0.990 local terms energy: -287.790788 where: bonds (distance) C4'-P energy: -58.546 bonds (distance) P-C4' energy: -55.413 flat angles C4'-P-C4' energy: -63.137 flat angles P-C4'-P energy: -34.258 tors. eta vs tors. theta energy: -76.437 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -778.801487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.801487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.920298 (E_RNA) where: Base-Base interactions energy: -531.008 where: short stacking energy: -217.803 Base-Backbone interact. energy: -2.975 local terms energy: -248.937217 where: bonds (distance) C4'-P energy: -51.798 bonds (distance) P-C4' energy: -51.095 flat angles C4'-P-C4' energy: -62.693 flat angles P-C4'-P energy: -36.602 tors. eta vs tors. theta energy: -46.749 Dist. restrs. and SS energy: 4.119 (S_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: 56 Temperature: 1.300000 Total energy: -794.998220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.998220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.518101 (E_RNA) where: Base-Base interactions energy: -526.640 where: short stacking energy: -224.610 Base-Backbone interact. energy: -0.350 local terms energy: -268.528692 where: bonds (distance) C4'-P energy: -59.874 bonds (distance) P-C4' energy: -50.900 flat angles C4'-P-C4' energy: -58.249 flat angles P-C4'-P energy: -35.151 tors. eta vs tors. theta energy: -64.355 Dist. restrs. and SS energy: 0.520 (S_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: 56 Temperature: 1.350000 Total energy: -691.010109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.010109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.778787 (E_RNA) where: Base-Base interactions energy: -473.559 where: short stacking energy: -178.087 Base-Backbone interact. energy: -1.349 local terms energy: -219.870513 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -50.054 flat angles C4'-P-C4' energy: -59.895 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1117.522285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.522285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.909130 (E_RNA) where: Base-Base interactions energy: -773.027 where: short stacking energy: -336.143 Base-Backbone interact. energy: -2.543 local terms energy: -348.338773 where: bonds (distance) C4'-P energy: -58.499 bonds (distance) P-C4' energy: -61.631 flat angles C4'-P-C4' energy: -77.575 flat angles P-C4'-P energy: -49.417 tors. eta vs tors. theta energy: -101.217 Dist. restrs. and SS energy: 6.387 (S_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: 57 Temperature: 0.950000 Total energy: -1108.896787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.896787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.230240 (E_RNA) where: Base-Base interactions energy: -769.809 where: short stacking energy: -297.187 Base-Backbone interact. energy: -3.254 local terms energy: -336.167282 where: bonds (distance) C4'-P energy: -61.055 bonds (distance) P-C4' energy: -61.955 flat angles C4'-P-C4' energy: -75.475 flat angles P-C4'-P energy: -52.600 tors. eta vs tors. theta energy: -85.083 Dist. restrs. and SS energy: 0.333 (S_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: 57 Temperature: 1.000000 Total energy: -1043.480796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.480796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.362161 (E_RNA) where: Base-Base interactions energy: -733.457 where: short stacking energy: -305.620 Base-Backbone interact. energy: -1.267 local terms energy: -314.637570 where: bonds (distance) C4'-P energy: -57.214 bonds (distance) P-C4' energy: -65.240 flat angles C4'-P-C4' energy: -65.757 flat angles P-C4'-P energy: -36.936 tors. eta vs tors. theta energy: -89.490 Dist. restrs. and SS energy: 5.881 (S_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: 57 Temperature: 1.050000 Total energy: -985.553230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.553230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.913801 (E_RNA) where: Base-Base interactions energy: -669.259 where: short stacking energy: -300.746 Base-Backbone interact. energy: -0.880 local terms energy: -321.775454 where: bonds (distance) C4'-P energy: -58.497 bonds (distance) P-C4' energy: -57.889 flat angles C4'-P-C4' energy: -70.351 flat angles P-C4'-P energy: -45.354 tors. eta vs tors. theta energy: -89.685 Dist. restrs. and SS energy: 6.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -898.820736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.820736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.274604 (E_RNA) where: Base-Base interactions energy: -603.542 where: short stacking energy: -268.903 Base-Backbone interact. energy: -1.061 local terms energy: -294.672533 where: bonds (distance) C4'-P energy: -49.736 bonds (distance) P-C4' energy: -64.459 flat angles C4'-P-C4' energy: -67.116 flat angles P-C4'-P energy: -48.129 tors. eta vs tors. theta energy: -65.233 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. 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: -900.135335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.135335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.602086 (E_RNA) where: Base-Base interactions energy: -597.052 where: short stacking energy: -267.007 Base-Backbone interact. energy: -0.283 local terms energy: -305.266674 where: bonds (distance) C4'-P energy: -51.720 bonds (distance) P-C4' energy: -71.386 flat angles C4'-P-C4' energy: -66.962 flat angles P-C4'-P energy: -36.278 tors. eta vs tors. theta energy: -78.920 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -827.563223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.563223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.226216 (E_RNA) where: Base-Base interactions energy: -544.852 where: short stacking energy: -231.558 Base-Backbone interact. energy: -0.656 local terms energy: -282.718468 where: bonds (distance) C4'-P energy: -63.913 bonds (distance) P-C4' energy: -57.228 flat angles C4'-P-C4' energy: -60.324 flat angles P-C4'-P energy: -41.986 tors. eta vs tors. theta energy: -59.268 Dist. restrs. and SS energy: 0.663 (S_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: 57 Temperature: 1.250000 Total energy: -842.029239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.029239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.433807 (E_RNA) where: Base-Base interactions energy: -580.280 where: short stacking energy: -236.680 Base-Backbone interact. energy: -1.006 local terms energy: -261.146932 where: bonds (distance) C4'-P energy: -45.935 bonds (distance) P-C4' energy: -53.262 flat angles C4'-P-C4' energy: -65.617 flat angles P-C4'-P energy: -32.630 tors. eta vs tors. theta energy: -63.703 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -739.383998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.383998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.351474 (E_RNA) where: Base-Base interactions energy: -493.408 where: short stacking energy: -194.047 Base-Backbone interact. energy: 0.865 local terms energy: -248.808199 where: bonds (distance) C4'-P energy: -57.734 bonds (distance) P-C4' energy: -56.215 flat angles C4'-P-C4' energy: -58.663 flat angles P-C4'-P energy: -33.609 tors. eta vs tors. theta energy: -42.587 Dist. restrs. and SS energy: 1.967 (S_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: 57 Temperature: 1.350000 Total energy: -661.918582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.918582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.864856 (E_RNA) where: Base-Base interactions energy: -453.954 where: short stacking energy: -191.076 Base-Backbone interact. energy: -4.361 local terms energy: -207.549816 where: bonds (distance) C4'-P energy: -40.546 bonds (distance) P-C4' energy: -57.787 flat angles C4'-P-C4' energy: -37.614 flat angles P-C4'-P energy: -35.510 tors. eta vs tors. theta energy: -36.093 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1137.850053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.850053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.495914 (E_RNA) where: Base-Base interactions energy: -781.511 where: short stacking energy: -334.700 Base-Backbone interact. energy: -2.326 local terms energy: -360.659153 where: bonds (distance) C4'-P energy: -70.126 bonds (distance) P-C4' energy: -67.240 flat angles C4'-P-C4' energy: -69.911 flat angles P-C4'-P energy: -53.723 tors. eta vs tors. theta energy: -99.658 Dist. restrs. and SS energy: 6.646 (S_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: 58 Temperature: 0.950000 Total energy: -1067.818575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.818575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.311999 (E_RNA) where: Base-Base interactions energy: -738.137 where: short stacking energy: -292.590 Base-Backbone interact. energy: -2.547 local terms energy: -327.627943 where: bonds (distance) C4'-P energy: -58.051 bonds (distance) P-C4' energy: -62.416 flat angles C4'-P-C4' energy: -77.371 flat angles P-C4'-P energy: -49.221 tors. eta vs tors. theta energy: -80.569 Dist. restrs. and SS energy: 0.493 (S_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: 58 Temperature: 1.000000 Total energy: -1047.561798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.561798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.982152 (E_RNA) where: Base-Base interactions energy: -696.109 where: short stacking energy: -303.427 Base-Backbone interact. energy: -2.216 local terms energy: -355.657041 where: bonds (distance) C4'-P energy: -71.716 bonds (distance) P-C4' energy: -65.006 flat angles C4'-P-C4' energy: -73.585 flat angles P-C4'-P energy: -55.425 tors. eta vs tors. theta energy: -89.926 Dist. restrs. and SS energy: 6.420 (S_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: 58 Temperature: 1.050000 Total energy: -989.143694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.143694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.283002 (E_RNA) where: Base-Base interactions energy: -689.834 where: short stacking energy: -303.888 Base-Backbone interact. energy: 0.630 local terms energy: -307.079499 where: bonds (distance) C4'-P energy: -62.408 bonds (distance) P-C4' energy: -52.046 flat angles C4'-P-C4' energy: -70.284 flat angles P-C4'-P energy: -42.369 tors. eta vs tors. theta energy: -79.971 Dist. restrs. and SS energy: 7.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -929.066762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.066762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.408673 (E_RNA) where: Base-Base interactions energy: -652.556 where: short stacking energy: -275.255 Base-Backbone interact. energy: -0.670 local terms energy: -278.183135 where: bonds (distance) C4'-P energy: -53.409 bonds (distance) P-C4' energy: -45.743 flat angles C4'-P-C4' energy: -59.875 flat angles P-C4'-P energy: -46.396 tors. eta vs tors. theta energy: -72.760 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -900.971645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.971645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.250263 (E_RNA) where: Base-Base interactions energy: -594.139 where: short stacking energy: -257.732 Base-Backbone interact. energy: -1.925 local terms energy: -306.186487 where: bonds (distance) C4'-P energy: -57.493 bonds (distance) P-C4' energy: -63.937 flat angles C4'-P-C4' energy: -66.257 flat angles P-C4'-P energy: -47.224 tors. eta vs tors. theta energy: -71.275 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -873.172839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.172839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.752733 (E_RNA) where: Base-Base interactions energy: -598.677 where: short stacking energy: -250.200 Base-Backbone interact. energy: -0.275 local terms energy: -275.800813 where: bonds (distance) C4'-P energy: -57.499 bonds (distance) P-C4' energy: -46.914 flat angles C4'-P-C4' energy: -60.006 flat angles P-C4'-P energy: -46.397 tors. eta vs tors. theta energy: -64.986 Dist. restrs. and SS energy: 1.580 (S_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: 58 Temperature: 1.250000 Total energy: -822.552309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.552309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.267505 (E_RNA) where: Base-Base interactions energy: -552.518 where: short stacking energy: -238.358 Base-Backbone interact. energy: -1.225 local terms energy: -269.524580 where: bonds (distance) C4'-P energy: -55.157 bonds (distance) P-C4' energy: -44.739 flat angles C4'-P-C4' energy: -65.097 flat angles P-C4'-P energy: -37.906 tors. eta vs tors. theta energy: -66.625 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -744.352927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.352927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.788997 (E_RNA) where: Base-Base interactions energy: -496.618 where: short stacking energy: -216.357 Base-Backbone interact. energy: 0.695 local terms energy: -251.866028 where: bonds (distance) C4'-P energy: -59.924 bonds (distance) P-C4' energy: -55.350 flat angles C4'-P-C4' energy: -49.508 flat angles P-C4'-P energy: -34.603 tors. eta vs tors. theta energy: -52.482 Dist. restrs. and SS energy: 3.436 (S_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: 58 Temperature: 1.350000 Total energy: -678.002762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.002762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.851560 (E_RNA) where: Base-Base interactions energy: -461.358 where: short stacking energy: -172.065 Base-Backbone interact. energy: 1.188 local terms energy: -219.682085 where: bonds (distance) C4'-P energy: -58.907 bonds (distance) P-C4' energy: -50.210 flat angles C4'-P-C4' energy: -47.862 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1153.162339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.162339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.432227 (E_RNA) where: Base-Base interactions energy: -798.628 where: short stacking energy: -343.630 Base-Backbone interact. energy: -1.883 local terms energy: -358.921700 where: bonds (distance) C4'-P energy: -56.321 bonds (distance) P-C4' energy: -67.172 flat angles C4'-P-C4' energy: -75.381 flat angles P-C4'-P energy: -55.533 tors. eta vs tors. theta energy: -104.514 Dist. restrs. and SS energy: 6.270 (S_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: 59 Temperature: 0.950000 Total energy: -1053.702680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.702680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.847482 (E_RNA) where: Base-Base interactions energy: -724.436 where: short stacking energy: -295.758 Base-Backbone interact. energy: -0.049 local terms energy: -329.362062 where: bonds (distance) C4'-P energy: -60.614 bonds (distance) P-C4' energy: -63.973 flat angles C4'-P-C4' energy: -72.042 flat angles P-C4'-P energy: -47.642 tors. eta vs tors. theta energy: -85.091 Dist. restrs. and SS energy: 0.145 (S_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: 59 Temperature: 1.000000 Total energy: -1070.571334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.571334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.781024 (E_RNA) where: Base-Base interactions energy: -732.861 where: short stacking energy: -316.611 Base-Backbone interact. energy: -0.774 local terms energy: -343.145691 where: bonds (distance) C4'-P energy: -66.815 bonds (distance) P-C4' energy: -69.930 flat angles C4'-P-C4' energy: -70.998 flat angles P-C4'-P energy: -51.420 tors. eta vs tors. theta energy: -83.983 Dist. restrs. and SS energy: 6.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -958.839806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.839806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.806621 (E_RNA) where: Base-Base interactions energy: -647.725 where: short stacking energy: -250.496 Base-Backbone interact. energy: -0.445 local terms energy: -312.636755 where: bonds (distance) C4'-P energy: -58.696 bonds (distance) P-C4' energy: -61.615 flat angles C4'-P-C4' energy: -70.214 flat angles P-C4'-P energy: -48.808 tors. eta vs tors. theta energy: -73.304 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -970.481110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.481110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.001217 (E_RNA) where: Base-Base interactions energy: -653.652 where: short stacking energy: -294.843 Base-Backbone interact. energy: -1.402 local terms energy: -321.947346 where: bonds (distance) C4'-P energy: -56.366 bonds (distance) P-C4' energy: -65.216 flat angles C4'-P-C4' energy: -71.175 flat angles P-C4'-P energy: -48.177 tors. eta vs tors. theta energy: -81.013 Dist. restrs. and SS energy: 6.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -898.855086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.855086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.507009 (E_RNA) where: Base-Base interactions energy: -597.454 where: short stacking energy: -233.478 Base-Backbone interact. energy: -2.055 local terms energy: -300.998602 where: bonds (distance) C4'-P energy: -51.776 bonds (distance) P-C4' energy: -57.687 flat angles C4'-P-C4' energy: -67.114 flat angles P-C4'-P energy: -50.886 tors. eta vs tors. theta energy: -73.536 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -886.852626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.852626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.486904 (E_RNA) where: Base-Base interactions energy: -597.938 where: short stacking energy: -249.111 Base-Backbone interact. energy: -2.537 local terms energy: -287.012404 where: bonds (distance) C4'-P energy: -59.299 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -65.756 flat angles P-C4'-P energy: -44.881 tors. eta vs tors. theta energy: -69.500 Dist. restrs. and SS energy: 0.634 (S_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: 59 Temperature: 1.250000 Total energy: -807.438011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.438011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.446248 (E_RNA) where: Base-Base interactions energy: -552.614 where: short stacking energy: -228.065 Base-Backbone interact. energy: -1.502 local terms energy: -255.330038 where: bonds (distance) C4'-P energy: -59.532 bonds (distance) P-C4' energy: -54.713 flat angles C4'-P-C4' energy: -54.926 flat angles P-C4'-P energy: -38.095 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -761.207118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.207118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.251583 (E_RNA) where: Base-Base interactions energy: -526.894 where: short stacking energy: -226.590 Base-Backbone interact. energy: -1.955 local terms energy: -238.402635 where: bonds (distance) C4'-P energy: -56.715 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -62.681 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -52.444 Dist. restrs. and SS energy: 6.044 (S_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: 59 Temperature: 1.350000 Total energy: -679.656212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.656212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.425602 (E_RNA) where: Base-Base interactions energy: -486.134 where: short stacking energy: -196.924 Base-Backbone interact. energy: -0.822 local terms energy: -203.468986 where: bonds (distance) C4'-P energy: -48.355 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -46.743 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -43.554 Dist. restrs. and SS energy: 10.769 (S_DIST_RNA) chem. 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: -1168.198900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.198900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.024178 (E_RNA) where: Base-Base interactions energy: -799.253 where: short stacking energy: -341.647 Base-Backbone interact. energy: -1.034 local terms energy: -374.737150 where: bonds (distance) C4'-P energy: -67.283 bonds (distance) P-C4' energy: -66.907 flat angles C4'-P-C4' energy: -79.602 flat angles P-C4'-P energy: -57.930 tors. eta vs tors. theta energy: -103.014 Dist. restrs. and SS energy: 6.825 (S_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: 60 Temperature: 0.950000 Total energy: -1047.185682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.185682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.795674 (E_RNA) where: Base-Base interactions energy: -726.430 where: short stacking energy: -296.170 Base-Backbone interact. energy: -0.793 local terms energy: -320.571874 where: bonds (distance) C4'-P energy: -57.532 bonds (distance) P-C4' energy: -67.486 flat angles C4'-P-C4' energy: -66.567 flat angles P-C4'-P energy: -50.982 tors. eta vs tors. theta energy: -78.005 Dist. restrs. and SS energy: 0.610 (S_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: 60 Temperature: 1.000000 Total energy: -1056.053396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.053396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.593509 (E_RNA) where: Base-Base interactions energy: -738.591 where: short stacking energy: -296.407 Base-Backbone interact. energy: -1.219 local terms energy: -322.783582 where: bonds (distance) C4'-P energy: -61.462 bonds (distance) P-C4' energy: -51.634 flat angles C4'-P-C4' energy: -74.907 flat angles P-C4'-P energy: -46.293 tors. eta vs tors. theta energy: -88.488 Dist. restrs. and SS energy: 6.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -968.545770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.545770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.635032 (E_RNA) where: Base-Base interactions energy: -666.486 where: short stacking energy: -289.792 Base-Backbone interact. energy: 1.048 local terms energy: -305.196654 where: bonds (distance) C4'-P energy: -59.922 bonds (distance) P-C4' energy: -61.544 flat angles C4'-P-C4' energy: -60.075 flat angles P-C4'-P energy: -41.764 tors. eta vs tors. theta energy: -81.891 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -960.357966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.357966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.885962 (E_RNA) where: Base-Base interactions energy: -652.835 where: short stacking energy: -306.572 Base-Backbone interact. energy: -2.376 local terms energy: -312.675769 where: bonds (distance) C4'-P energy: -59.631 bonds (distance) P-C4' energy: -62.108 flat angles C4'-P-C4' energy: -58.903 flat angles P-C4'-P energy: -47.914 tors. eta vs tors. theta energy: -84.119 Dist. restrs. and SS energy: 7.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -914.102808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.102808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.735372 (E_RNA) where: Base-Base interactions energy: -610.726 where: short stacking energy: -240.060 Base-Backbone interact. energy: -1.646 local terms energy: -303.364090 where: bonds (distance) C4'-P energy: -59.546 bonds (distance) P-C4' energy: -47.493 flat angles C4'-P-C4' energy: -71.857 flat angles P-C4'-P energy: -52.161 tors. eta vs tors. theta energy: -72.307 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -858.209639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.209639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.800880 (E_RNA) where: Base-Base interactions energy: -575.384 where: short stacking energy: -240.629 Base-Backbone interact. energy: -0.532 local terms energy: -284.885662 where: bonds (distance) C4'-P energy: -51.441 bonds (distance) P-C4' energy: -63.981 flat angles C4'-P-C4' energy: -58.679 flat angles P-C4'-P energy: -47.368 tors. eta vs tors. theta energy: -63.418 Dist. restrs. and SS energy: 2.591 (S_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: 60 Temperature: 1.250000 Total energy: -854.065451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.065451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.488584 (E_RNA) where: Base-Base interactions energy: -568.531 where: short stacking energy: -240.883 Base-Backbone interact. energy: 1.138 local terms energy: -287.094753 where: bonds (distance) C4'-P energy: -60.817 bonds (distance) P-C4' energy: -56.722 flat angles C4'-P-C4' energy: -63.913 flat angles P-C4'-P energy: -35.721 tors. eta vs tors. theta energy: -69.922 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -752.212365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.212365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.897621 (E_RNA) where: Base-Base interactions energy: -502.690 where: short stacking energy: -214.605 Base-Backbone interact. energy: -1.886 local terms energy: -250.322107 where: bonds (distance) C4'-P energy: -52.951 bonds (distance) P-C4' energy: -56.165 flat angles C4'-P-C4' energy: -59.017 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 2.685 (S_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: 60 Temperature: 1.350000 Total energy: -712.974011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.974011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.162378 (E_RNA) where: Base-Base interactions energy: -488.353 where: short stacking energy: -205.713 Base-Backbone interact. energy: -0.360 local terms energy: -234.449658 where: bonds (distance) C4'-P energy: -52.069 bonds (distance) P-C4' energy: -48.975 flat angles C4'-P-C4' energy: -57.766 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -43.276 Dist. restrs. and SS energy: 10.188 (S_DIST_RNA) chem. 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: -1137.554128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.554128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.621430 (E_RNA) where: Base-Base interactions energy: -775.853 where: short stacking energy: -335.174 Base-Backbone interact. energy: 0.354 local terms energy: -369.122925 where: bonds (distance) C4'-P energy: -66.997 bonds (distance) P-C4' energy: -70.136 flat angles C4'-P-C4' energy: -75.219 flat angles P-C4'-P energy: -52.435 tors. eta vs tors. theta energy: -104.336 Dist. restrs. and SS energy: 7.067 (S_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: 61 Temperature: 0.950000 Total energy: -1097.551252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.551252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.162885 (E_RNA) where: Base-Base interactions energy: -769.987 where: short stacking energy: -304.429 Base-Backbone interact. energy: -1.514 local terms energy: -326.661297 where: bonds (distance) C4'-P energy: -62.634 bonds (distance) P-C4' energy: -69.266 flat angles C4'-P-C4' energy: -74.166 flat angles P-C4'-P energy: -41.606 tors. eta vs tors. theta energy: -78.990 Dist. restrs. and SS energy: 0.612 (S_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: 61 Temperature: 1.000000 Total energy: -1061.709494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.709494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.483655 (E_RNA) where: Base-Base interactions energy: -723.491 where: short stacking energy: -316.509 Base-Backbone interact. energy: -1.538 local terms energy: -343.454394 where: bonds (distance) C4'-P energy: -66.616 bonds (distance) P-C4' energy: -66.832 flat angles C4'-P-C4' energy: -71.650 flat angles P-C4'-P energy: -46.448 tors. eta vs tors. theta energy: -91.910 Dist. restrs. and SS energy: 6.774 (S_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: 61 Temperature: 1.050000 Total energy: -983.201476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.201476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.700733 (E_RNA) where: Base-Base interactions energy: -686.123 where: short stacking energy: -306.758 Base-Backbone interact. energy: 0.214 local terms energy: -302.790832 where: bonds (distance) C4'-P energy: -56.632 bonds (distance) P-C4' energy: -65.022 flat angles C4'-P-C4' energy: -59.451 flat angles P-C4'-P energy: -44.354 tors. eta vs tors. theta energy: -77.333 Dist. restrs. and SS energy: 5.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -942.949897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.949897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.584513 (E_RNA) where: Base-Base interactions energy: -646.187 where: short stacking energy: -289.695 Base-Backbone interact. energy: -0.717 local terms energy: -298.680254 where: bonds (distance) C4'-P energy: -59.164 bonds (distance) P-C4' energy: -63.785 flat angles C4'-P-C4' energy: -67.348 flat angles P-C4'-P energy: -35.512 tors. eta vs tors. theta energy: -72.871 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -949.465089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.465089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.039593 (E_RNA) where: Base-Base interactions energy: -663.440 where: short stacking energy: -265.591 Base-Backbone interact. energy: -0.781 local terms energy: -287.818192 where: bonds (distance) C4'-P energy: -56.272 bonds (distance) P-C4' energy: -66.032 flat angles C4'-P-C4' energy: -53.892 flat angles P-C4'-P energy: -44.866 tors. eta vs tors. theta energy: -66.755 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -829.425707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.425707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.041832 (E_RNA) where: Base-Base interactions energy: -564.288 where: short stacking energy: -231.305 Base-Backbone interact. energy: -0.928 local terms energy: -269.826181 where: bonds (distance) C4'-P energy: -51.389 bonds (distance) P-C4' energy: -46.724 flat angles C4'-P-C4' energy: -59.947 flat angles P-C4'-P energy: -44.885 tors. eta vs tors. theta energy: -66.882 Dist. restrs. and SS energy: 5.616 (S_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: 61 Temperature: 1.250000 Total energy: -863.207741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.207741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.020056 (E_RNA) where: Base-Base interactions energy: -576.648 where: short stacking energy: -240.202 Base-Backbone interact. energy: -1.548 local terms energy: -285.823802 where: bonds (distance) C4'-P energy: -58.872 bonds (distance) P-C4' energy: -53.277 flat angles C4'-P-C4' energy: -61.928 flat angles P-C4'-P energy: -49.408 tors. eta vs tors. theta energy: -62.339 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -753.879197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.879197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.640510 (E_RNA) where: Base-Base interactions energy: -502.725 where: short stacking energy: -224.380 Base-Backbone interact. energy: -0.136 local terms energy: -258.779454 where: bonds (distance) C4'-P energy: -52.329 bonds (distance) P-C4' energy: -55.351 flat angles C4'-P-C4' energy: -54.536 flat angles P-C4'-P energy: -41.661 tors. eta vs tors. theta energy: -54.902 Dist. restrs. and SS energy: 7.761 (S_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: 61 Temperature: 1.350000 Total energy: -756.831619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.831619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.855492 (E_RNA) where: Base-Base interactions energy: -498.519 where: short stacking energy: -220.416 Base-Backbone interact. energy: -0.654 local terms energy: -263.682988 where: bonds (distance) C4'-P energy: -48.202 bonds (distance) P-C4' energy: -51.794 flat angles C4'-P-C4' energy: -70.532 flat angles P-C4'-P energy: -34.586 tors. eta vs tors. theta energy: -58.569 Dist. restrs. and SS energy: 6.024 (S_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: 62 Temperature: 0.900000 Total energy: -1103.746804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.746804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.276615 (E_RNA) where: Base-Base interactions energy: -769.983 where: short stacking energy: -308.219 Base-Backbone interact. energy: -1.758 local terms energy: -332.535809 where: bonds (distance) C4'-P energy: -63.768 bonds (distance) P-C4' energy: -73.055 flat angles C4'-P-C4' energy: -71.654 flat angles P-C4'-P energy: -40.753 tors. eta vs tors. theta energy: -83.306 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1112.252502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.252502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.160816 (E_RNA) where: Base-Base interactions energy: -770.906 where: short stacking energy: -336.216 Base-Backbone interact. energy: 0.557 local terms energy: -348.811817 where: bonds (distance) C4'-P energy: -60.910 bonds (distance) P-C4' energy: -68.377 flat angles C4'-P-C4' energy: -68.322 flat angles P-C4'-P energy: -47.092 tors. eta vs tors. theta energy: -104.110 Dist. restrs. and SS energy: 6.908 (S_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: 62 Temperature: 1.000000 Total energy: -1049.305703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.305703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.744745 (E_RNA) where: Base-Base interactions energy: -731.872 where: short stacking energy: -326.045 Base-Backbone interact. energy: -1.583 local terms energy: -321.289823 where: bonds (distance) C4'-P energy: -54.936 bonds (distance) P-C4' energy: -59.120 flat angles C4'-P-C4' energy: -70.368 flat angles P-C4'-P energy: -39.238 tors. eta vs tors. theta energy: -97.627 Dist. restrs. and SS energy: 5.439 (S_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: 62 Temperature: 1.050000 Total energy: -987.717210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.717210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.133382 (E_RNA) where: Base-Base interactions energy: -674.360 where: short stacking energy: -298.015 Base-Backbone interact. energy: -1.358 local terms energy: -318.416216 where: bonds (distance) C4'-P energy: -57.547 bonds (distance) P-C4' energy: -57.875 flat angles C4'-P-C4' energy: -68.416 flat angles P-C4'-P energy: -45.297 tors. eta vs tors. theta energy: -89.282 Dist. restrs. and SS energy: 6.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -950.599241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.599241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.568917 (E_RNA) where: Base-Base interactions energy: -660.760 where: short stacking energy: -283.905 Base-Backbone interact. energy: -1.652 local terms energy: -290.157432 where: bonds (distance) C4'-P energy: -45.607 bonds (distance) P-C4' energy: -51.254 flat angles C4'-P-C4' energy: -66.772 flat angles P-C4'-P energy: -41.971 tors. eta vs tors. theta energy: -84.552 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -941.748506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.748506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.384301 (E_RNA) where: Base-Base interactions energy: -614.414 where: short stacking energy: -254.881 Base-Backbone interact. energy: -1.721 local terms energy: -327.249717 where: bonds (distance) C4'-P energy: -63.605 bonds (distance) P-C4' energy: -69.141 flat angles C4'-P-C4' energy: -67.169 flat angles P-C4'-P energy: -51.195 tors. eta vs tors. theta energy: -76.139 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -879.613829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.613829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.229806 (E_RNA) where: Base-Base interactions energy: -601.343 where: short stacking energy: -265.604 Base-Backbone interact. energy: -2.347 local terms energy: -276.539280 where: bonds (distance) C4'-P energy: -48.413 bonds (distance) P-C4' energy: -49.640 flat angles C4'-P-C4' energy: -62.898 flat angles P-C4'-P energy: -52.266 tors. eta vs tors. theta energy: -63.322 Dist. restrs. and SS energy: 0.616 (S_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: 62 Temperature: 1.250000 Total energy: -811.281129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.281129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.227479 (E_RNA) where: Base-Base interactions energy: -552.677 where: short stacking energy: -221.996 Base-Backbone interact. energy: 2.225 local terms energy: -263.775522 where: bonds (distance) C4'-P energy: -50.156 bonds (distance) P-C4' energy: -69.392 flat angles C4'-P-C4' energy: -56.333 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -56.048 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -806.758988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.758988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.103974 (E_RNA) where: Base-Base interactions energy: -543.566 where: short stacking energy: -230.499 Base-Backbone interact. energy: -0.505 local terms energy: -265.032709 where: bonds (distance) C4'-P energy: -61.051 bonds (distance) P-C4' energy: -59.749 flat angles C4'-P-C4' energy: -55.883 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -57.106 Dist. restrs. and SS energy: 2.345 (S_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: 62 Temperature: 1.350000 Total energy: -686.525777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.525777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.917241 (E_RNA) where: Base-Base interactions energy: -457.336 where: short stacking energy: -187.522 Base-Backbone interact. energy: 3.034 local terms energy: -240.615311 where: bonds (distance) C4'-P energy: -59.621 bonds (distance) P-C4' energy: -49.932 flat angles C4'-P-C4' energy: -50.171 flat angles P-C4'-P energy: -40.957 tors. eta vs tors. theta energy: -39.935 Dist. restrs. and SS energy: 8.391 (S_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: 63 Temperature: 0.900000 Total energy: -1116.965842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.965842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.102070 (E_RNA) where: Base-Base interactions energy: -783.766 where: short stacking energy: -316.125 Base-Backbone interact. energy: -1.900 local terms energy: -331.436573 where: bonds (distance) C4'-P energy: -64.241 bonds (distance) P-C4' energy: -65.906 flat angles C4'-P-C4' energy: -64.077 flat angles P-C4'-P energy: -51.146 tors. eta vs tors. theta energy: -86.065 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1133.193815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.193815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.294158 (E_RNA) where: Base-Base interactions energy: -785.441 where: short stacking energy: -347.172 Base-Backbone interact. energy: -0.723 local terms energy: -354.129919 where: bonds (distance) C4'-P energy: -70.119 bonds (distance) P-C4' energy: -50.910 flat angles C4'-P-C4' energy: -77.098 flat angles P-C4'-P energy: -50.777 tors. eta vs tors. theta energy: -105.226 Dist. restrs. and SS energy: 7.100 (S_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: -1042.846849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.846849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.454941 (E_RNA) where: Base-Base interactions energy: -723.814 where: short stacking energy: -322.622 Base-Backbone interact. energy: -0.699 local terms energy: -323.942395 where: bonds (distance) C4'-P energy: -63.762 bonds (distance) P-C4' energy: -53.376 flat angles C4'-P-C4' energy: -73.041 flat angles P-C4'-P energy: -47.376 tors. eta vs tors. theta energy: -86.388 Dist. restrs. and SS energy: 5.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -977.217385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.217385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.020258 (E_RNA) where: Base-Base interactions energy: -677.349 where: short stacking energy: -301.790 Base-Backbone interact. energy: -1.171 local terms energy: -305.500005 where: bonds (distance) C4'-P energy: -55.486 bonds (distance) P-C4' energy: -55.235 flat angles C4'-P-C4' energy: -65.245 flat angles P-C4'-P energy: -45.202 tors. eta vs tors. theta energy: -84.331 Dist. restrs. and SS energy: 6.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -941.827566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.827566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.454752 (E_RNA) where: Base-Base interactions energy: -634.646 where: short stacking energy: -278.481 Base-Backbone interact. energy: -0.037 local terms energy: -309.772331 where: bonds (distance) C4'-P energy: -62.579 bonds (distance) P-C4' energy: -53.560 flat angles C4'-P-C4' energy: -64.741 flat angles P-C4'-P energy: -48.407 tors. eta vs tors. theta energy: -80.484 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -928.151969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.151969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.557711 (E_RNA) where: Base-Base interactions energy: -629.989 where: short stacking energy: -259.663 Base-Backbone interact. energy: -1.802 local terms energy: -299.766724 where: bonds (distance) C4'-P energy: -53.795 bonds (distance) P-C4' energy: -51.679 flat angles C4'-P-C4' energy: -66.977 flat angles P-C4'-P energy: -48.959 tors. eta vs tors. theta energy: -78.357 Dist. restrs. and SS energy: 3.406 (S_DIST_RNA) chem. 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: -858.759839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.759839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.635807 (E_RNA) where: Base-Base interactions energy: -597.136 where: short stacking energy: -253.365 Base-Backbone interact. energy: 0.523 local terms energy: -263.022708 where: bonds (distance) C4'-P energy: -42.862 bonds (distance) P-C4' energy: -55.235 flat angles C4'-P-C4' energy: -59.467 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -70.630 Dist. restrs. and SS energy: 0.876 (S_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: 63 Temperature: 1.250000 Total energy: -798.792334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.792334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.896392 (E_RNA) where: Base-Base interactions energy: -540.967 where: short stacking energy: -219.677 Base-Backbone interact. energy: 0.690 local terms energy: -260.619447 where: bonds (distance) C4'-P energy: -57.298 bonds (distance) P-C4' energy: -53.413 flat angles C4'-P-C4' energy: -63.340 flat angles P-C4'-P energy: -36.823 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -770.236407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.236407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.732201 (E_RNA) where: Base-Base interactions energy: -526.718 where: short stacking energy: -224.187 Base-Backbone interact. energy: -0.392 local terms energy: -249.622190 where: bonds (distance) C4'-P energy: -47.161 bonds (distance) P-C4' energy: -51.718 flat angles C4'-P-C4' energy: -56.177 flat angles P-C4'-P energy: -35.321 tors. eta vs tors. theta energy: -59.245 Dist. restrs. and SS energy: 6.496 (S_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: 63 Temperature: 1.350000 Total energy: -738.918628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.918628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.656308 (E_RNA) where: Base-Base interactions energy: -482.467 where: short stacking energy: -206.771 Base-Backbone interact. energy: -0.744 local terms energy: -258.445218 where: bonds (distance) C4'-P energy: -64.016 bonds (distance) P-C4' energy: -52.255 flat angles C4'-P-C4' energy: -53.122 flat angles P-C4'-P energy: -41.061 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. 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: -1134.788176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.788176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.930008 (E_RNA) where: Base-Base interactions energy: -781.567 where: short stacking energy: -338.871 Base-Backbone interact. energy: -0.936 local terms energy: -359.427934 where: bonds (distance) C4'-P energy: -62.339 bonds (distance) P-C4' energy: -71.515 flat angles C4'-P-C4' energy: -74.425 flat angles P-C4'-P energy: -49.738 tors. eta vs tors. theta energy: -101.411 Dist. restrs. and SS energy: 7.142 (S_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: 64 Temperature: 0.950000 Total energy: -1093.588494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.588494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.901304 (E_RNA) where: Base-Base interactions energy: -773.440 where: short stacking energy: -293.370 Base-Backbone interact. energy: -0.572 local terms energy: -319.889020 where: bonds (distance) C4'-P energy: -58.113 bonds (distance) P-C4' energy: -67.619 flat angles C4'-P-C4' energy: -73.626 flat angles P-C4'-P energy: -39.536 tors. eta vs tors. theta energy: -80.995 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1007.291842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.291842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.406226 (E_RNA) where: Base-Base interactions energy: -711.950 where: short stacking energy: -293.555 Base-Backbone interact. energy: -2.088 local terms energy: -299.369049 where: bonds (distance) C4'-P energy: -57.137 bonds (distance) P-C4' energy: -62.225 flat angles C4'-P-C4' energy: -63.541 flat angles P-C4'-P energy: -37.313 tors. eta vs tors. theta energy: -79.153 Dist. restrs. and SS energy: 6.114 (S_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: -1019.409143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.409143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.267861 (E_RNA) where: Base-Base interactions energy: -719.215 where: short stacking energy: -292.442 Base-Backbone interact. energy: -3.471 local terms energy: -304.581878 where: bonds (distance) C4'-P energy: -48.070 bonds (distance) P-C4' energy: -69.836 flat angles C4'-P-C4' energy: -64.513 flat angles P-C4'-P energy: -37.108 tors. eta vs tors. theta energy: -85.054 Dist. restrs. and SS energy: 7.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -965.623627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.623627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.036446 (E_RNA) where: Base-Base interactions energy: -648.215 where: short stacking energy: -272.976 Base-Backbone interact. energy: -0.390 local terms energy: -319.432097 where: bonds (distance) C4'-P energy: -59.847 bonds (distance) P-C4' energy: -63.156 flat angles C4'-P-C4' energy: -66.422 flat angles P-C4'-P energy: -43.037 tors. eta vs tors. theta energy: -86.970 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. 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: -899.993048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.993048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.147317 (E_RNA) where: Base-Base interactions energy: -631.226 where: short stacking energy: -264.794 Base-Backbone interact. energy: -1.464 local terms energy: -272.457133 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -52.918 flat angles C4'-P-C4' energy: -63.134 flat angles P-C4'-P energy: -37.757 tors. eta vs tors. theta energy: -79.130 Dist. restrs. and SS energy: 5.154 (S_DIST_RNA) chem. 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: -895.734543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.734543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.667350 (E_RNA) where: Base-Base interactions energy: -616.896 where: short stacking energy: -254.597 Base-Backbone interact. energy: -2.123 local terms energy: -278.647877 where: bonds (distance) C4'-P energy: -54.610 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -64.411 flat angles P-C4'-P energy: -40.589 tors. eta vs tors. theta energy: -70.433 Dist. restrs. and SS energy: 1.933 (S_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: 64 Temperature: 1.250000 Total energy: -808.636569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.636569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.105905 (E_RNA) where: Base-Base interactions energy: -540.375 where: short stacking energy: -224.375 Base-Backbone interact. energy: -0.551 local terms energy: -268.180287 where: bonds (distance) C4'-P energy: -59.680 bonds (distance) P-C4' energy: -65.369 flat angles C4'-P-C4' energy: -53.738 flat angles P-C4'-P energy: -36.860 tors. eta vs tors. theta energy: -52.534 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -785.043596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.043596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.621099 (E_RNA) where: Base-Base interactions energy: -536.609 where: short stacking energy: -214.590 Base-Backbone interact. energy: 0.503 local terms energy: -251.514672 where: bonds (distance) C4'-P energy: -48.794 bonds (distance) P-C4' energy: -62.795 flat angles C4'-P-C4' energy: -48.271 flat angles P-C4'-P energy: -34.459 tors. eta vs tors. theta energy: -57.196 Dist. restrs. and SS energy: 2.578 (S_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: 64 Temperature: 1.350000 Total energy: -722.754487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.754487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.147434 (E_RNA) where: Base-Base interactions energy: -486.803 where: short stacking energy: -217.829 Base-Backbone interact. energy: -0.360 local terms energy: -245.984183 where: bonds (distance) C4'-P energy: -35.694 bonds (distance) P-C4' energy: -61.833 flat angles C4'-P-C4' energy: -60.434 flat angles P-C4'-P energy: -38.361 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 10.393 (S_DIST_RNA) chem. 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: -1133.173761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.173761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.760720 (E_RNA) where: Base-Base interactions energy: -776.540 where: short stacking energy: -344.445 Base-Backbone interact. energy: 1.122 local terms energy: -364.343063 where: bonds (distance) C4'-P energy: -66.729 bonds (distance) P-C4' energy: -59.704 flat angles C4'-P-C4' energy: -79.050 flat angles P-C4'-P energy: -49.744 tors. eta vs tors. theta energy: -109.117 Dist. restrs. and SS energy: 6.587 (S_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: 65 Temperature: 0.950000 Total energy: -1076.620051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.620051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.824615 (E_RNA) where: Base-Base interactions energy: -744.799 where: short stacking energy: -285.576 Base-Backbone interact. energy: -3.286 local terms energy: -328.739617 where: bonds (distance) C4'-P energy: -59.150 bonds (distance) P-C4' energy: -71.753 flat angles C4'-P-C4' energy: -66.687 flat angles P-C4'-P energy: -45.174 tors. eta vs tors. theta energy: -85.976 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1005.001820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.001820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.010576 (E_RNA) where: Base-Base interactions energy: -692.454 where: short stacking energy: -287.712 Base-Backbone interact. energy: -0.558 local terms energy: -317.998839 where: bonds (distance) C4'-P energy: -66.952 bonds (distance) P-C4' energy: -68.079 flat angles C4'-P-C4' energy: -61.392 flat angles P-C4'-P energy: -34.934 tors. eta vs tors. theta energy: -86.643 Dist. restrs. and SS energy: 6.009 (S_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: -1029.278609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.278609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.407493 (E_RNA) where: Base-Base interactions energy: -705.296 where: short stacking energy: -311.159 Base-Backbone interact. energy: -2.485 local terms energy: -327.625706 where: bonds (distance) C4'-P energy: -58.474 bonds (distance) P-C4' energy: -65.375 flat angles C4'-P-C4' energy: -68.447 flat angles P-C4'-P energy: -42.164 tors. eta vs tors. theta energy: -93.167 Dist. restrs. and SS energy: 6.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -971.892359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.892359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.585505 (E_RNA) where: Base-Base interactions energy: -653.819 where: short stacking energy: -295.428 Base-Backbone interact. energy: -1.251 local terms energy: -319.515567 where: bonds (distance) C4'-P energy: -60.722 bonds (distance) P-C4' energy: -59.869 flat angles C4'-P-C4' energy: -74.108 flat angles P-C4'-P energy: -44.221 tors. eta vs tors. theta energy: -80.596 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -885.493417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.493417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.308398 (E_RNA) where: Base-Base interactions energy: -596.286 where: short stacking energy: -250.079 Base-Backbone interact. energy: -1.245 local terms energy: -289.777294 where: bonds (distance) C4'-P energy: -60.485 bonds (distance) P-C4' energy: -54.836 flat angles C4'-P-C4' energy: -69.636 flat angles P-C4'-P energy: -36.858 tors. eta vs tors. theta energy: -67.962 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -873.359871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.359871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.737667 (E_RNA) where: Base-Base interactions energy: -614.253 where: short stacking energy: -250.441 Base-Backbone interact. energy: -0.263 local terms energy: -261.222088 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -55.882 flat angles C4'-P-C4' energy: -55.093 flat angles P-C4'-P energy: -40.495 tors. eta vs tors. theta energy: -64.832 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -848.689973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.689973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.780504 (E_RNA) where: Base-Base interactions energy: -570.613 where: short stacking energy: -241.899 Base-Backbone interact. energy: -0.756 local terms energy: -279.411531 where: bonds (distance) C4'-P energy: -53.837 bonds (distance) P-C4' energy: -57.701 flat angles C4'-P-C4' energy: -64.332 flat angles P-C4'-P energy: -35.837 tors. eta vs tors. theta energy: -67.704 Dist. restrs. and SS energy: 2.091 (S_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: 65 Temperature: 1.300000 Total energy: -762.706947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.706947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.241487 (E_RNA) where: Base-Base interactions energy: -494.196 where: short stacking energy: -206.336 Base-Backbone interact. energy: -0.512 local terms energy: -269.533425 where: bonds (distance) C4'-P energy: -48.831 bonds (distance) P-C4' energy: -51.718 flat angles C4'-P-C4' energy: -70.364 flat angles P-C4'-P energy: -39.637 tors. eta vs tors. theta energy: -58.984 Dist. restrs. and SS energy: 1.535 (S_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: 65 Temperature: 1.350000 Total energy: -682.330404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.330404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.610045 (E_RNA) where: Base-Base interactions energy: -444.808 where: short stacking energy: -192.035 Base-Backbone interact. energy: 1.353 local terms energy: -243.154668 where: bonds (distance) C4'-P energy: -56.794 bonds (distance) P-C4' energy: -51.601 flat angles C4'-P-C4' energy: -60.511 flat angles P-C4'-P energy: -34.980 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 4.280 (S_DIST_RNA) chem. 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: -1126.898117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.898117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.603640 (E_RNA) where: Base-Base interactions energy: -784.379 where: short stacking energy: -356.637 Base-Backbone interact. energy: -0.513 local terms energy: -348.711658 where: bonds (distance) C4'-P energy: -52.507 bonds (distance) P-C4' energy: -58.344 flat angles C4'-P-C4' energy: -77.870 flat angles P-C4'-P energy: -51.333 tors. eta vs tors. theta energy: -108.657 Dist. restrs. and SS energy: 6.706 (S_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: 66 Temperature: 0.950000 Total energy: -1069.518646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.518646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.034335 (E_RNA) where: Base-Base interactions energy: -757.467 where: short stacking energy: -307.266 Base-Backbone interact. energy: 1.318 local terms energy: -313.885390 where: bonds (distance) C4'-P energy: -58.526 bonds (distance) P-C4' energy: -56.775 flat angles C4'-P-C4' energy: -70.068 flat angles P-C4'-P energy: -47.422 tors. eta vs tors. theta energy: -81.094 Dist. restrs. and SS energy: 0.516 (S_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: 66 Temperature: 1.000000 Total energy: -1023.683372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.683372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.688776 (E_RNA) where: Base-Base interactions energy: -709.818 where: short stacking energy: -301.368 Base-Backbone interact. energy: -0.930 local terms energy: -319.940732 where: bonds (distance) C4'-P energy: -42.251 bonds (distance) P-C4' energy: -64.413 flat angles C4'-P-C4' energy: -77.503 flat angles P-C4'-P energy: -46.969 tors. eta vs tors. theta energy: -88.805 Dist. restrs. and SS energy: 7.005 (S_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: 66 Temperature: 1.050000 Total energy: -1003.603559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.603559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.813770 (E_RNA) where: Base-Base interactions energy: -691.858 where: short stacking energy: -305.048 Base-Backbone interact. energy: -1.089 local terms energy: -316.867061 where: bonds (distance) C4'-P energy: -52.840 bonds (distance) P-C4' energy: -54.687 flat angles C4'-P-C4' energy: -66.225 flat angles P-C4'-P energy: -59.021 tors. eta vs tors. theta energy: -84.095 Dist. restrs. and SS energy: 6.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -932.309052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.309052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.716277 (E_RNA) where: Base-Base interactions energy: -634.489 where: short stacking energy: -266.850 Base-Backbone interact. energy: 0.597 local terms energy: -299.824644 where: bonds (distance) C4'-P energy: -51.904 bonds (distance) P-C4' energy: -59.923 flat angles C4'-P-C4' energy: -59.147 flat angles P-C4'-P energy: -50.710 tors. eta vs tors. theta energy: -78.140 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -931.935075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.935075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.661272 (E_RNA) where: Base-Base interactions energy: -634.147 where: short stacking energy: -256.093 Base-Backbone interact. energy: -1.152 local terms energy: -298.362823 where: bonds (distance) C4'-P energy: -58.151 bonds (distance) P-C4' energy: -66.837 flat angles C4'-P-C4' energy: -66.368 flat angles P-C4'-P energy: -39.263 tors. eta vs tors. theta energy: -67.744 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -884.269258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.269258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.675329 (E_RNA) where: Base-Base interactions energy: -601.933 where: short stacking energy: -262.446 Base-Backbone interact. energy: -0.628 local terms energy: -288.114251 where: bonds (distance) C4'-P energy: -57.524 bonds (distance) P-C4' energy: -52.455 flat angles C4'-P-C4' energy: -66.543 flat angles P-C4'-P energy: -34.450 tors. eta vs tors. theta energy: -77.142 Dist. restrs. and SS energy: 6.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -814.866960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.866960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.709033 (E_RNA) where: Base-Base interactions energy: -559.327 where: short stacking energy: -232.764 Base-Backbone interact. energy: -2.347 local terms energy: -254.035814 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -56.106 flat angles C4'-P-C4' energy: -60.337 flat angles P-C4'-P energy: -37.411 tors. eta vs tors. theta energy: -58.918 Dist. restrs. and SS energy: 0.842 (S_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: 66 Temperature: 1.300000 Total energy: -754.540962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.540962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.251755 (E_RNA) where: Base-Base interactions energy: -542.053 where: short stacking energy: -218.865 Base-Backbone interact. energy: 2.187 local terms energy: -220.386255 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -51.034 flat angles C4'-P-C4' energy: -53.246 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 5.711 (S_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: 66 Temperature: 1.350000 Total energy: -741.395518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.395518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.274235 (E_RNA) where: Base-Base interactions energy: -491.502 where: short stacking energy: -218.996 Base-Backbone interact. energy: 0.767 local terms energy: -257.538556 where: bonds (distance) C4'-P energy: -58.915 bonds (distance) P-C4' energy: -52.981 flat angles C4'-P-C4' energy: -57.573 flat angles P-C4'-P energy: -38.103 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 6.879 (S_DIST_RNA) chem. 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: -1123.152989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.152989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.658288 (E_RNA) where: Base-Base interactions energy: -778.446 where: short stacking energy: -345.567 Base-Backbone interact. energy: -0.501 local terms energy: -350.711654 where: bonds (distance) C4'-P energy: -55.195 bonds (distance) P-C4' energy: -73.960 flat angles C4'-P-C4' energy: -71.456 flat angles P-C4'-P energy: -46.291 tors. eta vs tors. theta energy: -103.809 Dist. restrs. and SS energy: 6.505 (S_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: 67 Temperature: 0.950000 Total energy: -1084.052042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.052042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.272553 (E_RNA) where: Base-Base interactions energy: -762.663 where: short stacking energy: -305.263 Base-Backbone interact. energy: -2.167 local terms energy: -319.442666 where: bonds (distance) C4'-P energy: -51.904 bonds (distance) P-C4' energy: -55.193 flat angles C4'-P-C4' energy: -79.616 flat angles P-C4'-P energy: -44.692 tors. eta vs tors. theta energy: -88.037 Dist. restrs. and SS energy: 0.221 (S_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: 67 Temperature: 1.000000 Total energy: -1031.653675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.653675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.020426 (E_RNA) where: Base-Base interactions energy: -693.271 where: short stacking energy: -318.099 Base-Backbone interact. energy: 0.563 local terms energy: -345.312457 where: bonds (distance) C4'-P energy: -65.710 bonds (distance) P-C4' energy: -56.380 flat angles C4'-P-C4' energy: -75.250 flat angles P-C4'-P energy: -52.351 tors. eta vs tors. theta energy: -95.622 Dist. restrs. and SS energy: 6.367 (S_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: 67 Temperature: 1.050000 Total energy: -1015.889604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.889604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.072109 (E_RNA) where: Base-Base interactions energy: -680.071 where: short stacking energy: -311.460 Base-Backbone interact. energy: -0.510 local terms energy: -341.490840 where: bonds (distance) C4'-P energy: -63.601 bonds (distance) P-C4' energy: -66.634 flat angles C4'-P-C4' energy: -74.760 flat angles P-C4'-P energy: -43.078 tors. eta vs tors. theta energy: -93.418 Dist. restrs. and SS energy: 6.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -936.863854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.863854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.536293 (E_RNA) where: Base-Base interactions energy: -622.985 where: short stacking energy: -255.599 Base-Backbone interact. energy: -1.822 local terms energy: -313.729094 where: bonds (distance) C4'-P energy: -59.695 bonds (distance) P-C4' energy: -68.578 flat angles C4'-P-C4' energy: -63.983 flat angles P-C4'-P energy: -49.038 tors. eta vs tors. theta energy: -72.435 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -902.140659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.140659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.676638 (E_RNA) where: Base-Base interactions energy: -619.035 where: short stacking energy: -254.415 Base-Backbone interact. energy: -0.929 local terms energy: -283.713159 where: bonds (distance) C4'-P energy: -56.208 bonds (distance) P-C4' energy: -50.267 flat angles C4'-P-C4' energy: -74.897 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -67.830 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. 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: -843.212371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.212371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.040732 (E_RNA) where: Base-Base interactions energy: -592.475 where: short stacking energy: -244.373 Base-Backbone interact. energy: -1.824 local terms energy: -250.741686 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -57.763 flat angles P-C4'-P energy: -43.592 tors. eta vs tors. theta energy: -54.993 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -816.584655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.584655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.327411 (E_RNA) where: Base-Base interactions energy: -542.508 where: short stacking energy: -232.802 Base-Backbone interact. energy: -1.127 local terms energy: -273.691644 where: bonds (distance) C4'-P energy: -57.032 bonds (distance) P-C4' energy: -61.608 flat angles C4'-P-C4' energy: -56.032 flat angles P-C4'-P energy: -40.118 tors. eta vs tors. theta energy: -58.902 Dist. restrs. and SS energy: 0.743 (S_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: 67 Temperature: 1.300000 Total energy: -772.153844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.153844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.063300 (E_RNA) where: Base-Base interactions energy: -524.711 where: short stacking energy: -221.150 Base-Backbone interact. energy: -0.743 local terms energy: -249.609285 where: bonds (distance) C4'-P energy: -47.272 bonds (distance) P-C4' energy: -61.864 flat angles C4'-P-C4' energy: -53.653 flat angles P-C4'-P energy: -36.634 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 2.909 (S_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: 67 Temperature: 1.350000 Total energy: -721.384808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.384808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.106936 (E_RNA) where: Base-Base interactions energy: -487.120 where: short stacking energy: -200.005 Base-Backbone interact. energy: -4.333 local terms energy: -238.654392 where: bonds (distance) C4'-P energy: -42.445 bonds (distance) P-C4' energy: -58.079 flat angles C4'-P-C4' energy: -60.397 flat angles P-C4'-P energy: -36.987 tors. eta vs tors. theta energy: -40.746 Dist. restrs. and SS energy: 8.722 (S_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: 68 Temperature: 0.900000 Total energy: -1120.902749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.902749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.169559 (E_RNA) where: Base-Base interactions energy: -790.876 where: short stacking energy: -322.245 Base-Backbone interact. energy: -0.858 local terms energy: -329.435806 where: bonds (distance) C4'-P energy: -64.467 bonds (distance) P-C4' energy: -60.180 flat angles C4'-P-C4' energy: -69.187 flat angles P-C4'-P energy: -45.900 tors. eta vs tors. theta energy: -89.702 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1116.611425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.611425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.434722 (E_RNA) where: Base-Base interactions energy: -766.169 where: short stacking energy: -326.630 Base-Backbone interact. energy: -1.124 local terms energy: -355.142133 where: bonds (distance) C4'-P energy: -61.600 bonds (distance) P-C4' energy: -64.717 flat angles C4'-P-C4' energy: -72.014 flat angles P-C4'-P energy: -57.011 tors. eta vs tors. theta energy: -99.801 Dist. restrs. and SS energy: 5.823 (S_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: 68 Temperature: 1.000000 Total energy: -1035.347332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.347332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.197601 (E_RNA) where: Base-Base interactions energy: -706.397 where: short stacking energy: -306.710 Base-Backbone interact. energy: 0.281 local terms energy: -333.081010 where: bonds (distance) C4'-P energy: -68.024 bonds (distance) P-C4' energy: -60.525 flat angles C4'-P-C4' energy: -66.954 flat angles P-C4'-P energy: -45.193 tors. eta vs tors. theta energy: -92.385 Dist. restrs. and SS energy: 3.850 (S_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: 68 Temperature: 1.050000 Total energy: -1009.284355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.284355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.283990 (E_RNA) where: Base-Base interactions energy: -684.081 where: short stacking energy: -291.309 Base-Backbone interact. energy: -0.309 local terms energy: -330.894335 where: bonds (distance) C4'-P energy: -60.966 bonds (distance) P-C4' energy: -55.938 flat angles C4'-P-C4' energy: -74.151 flat angles P-C4'-P energy: -48.896 tors. eta vs tors. theta energy: -90.943 Dist. restrs. and SS energy: 6.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -948.164169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.164169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.064932 (E_RNA) where: Base-Base interactions energy: -642.251 where: short stacking energy: -290.255 Base-Backbone interact. energy: 1.384 local terms energy: -309.197969 where: bonds (distance) C4'-P energy: -56.650 bonds (distance) P-C4' energy: -58.610 flat angles C4'-P-C4' energy: -73.797 flat angles P-C4'-P energy: -42.478 tors. eta vs tors. theta energy: -77.663 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -912.777735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.777735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.066085 (E_RNA) where: Base-Base interactions energy: -624.689 where: short stacking energy: -262.659 Base-Backbone interact. energy: -1.342 local terms energy: -288.034599 where: bonds (distance) C4'-P energy: -47.757 bonds (distance) P-C4' energy: -69.745 flat angles C4'-P-C4' energy: -61.525 flat angles P-C4'-P energy: -38.347 tors. eta vs tors. theta energy: -70.661 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -901.340970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.340970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.196274 (E_RNA) where: Base-Base interactions energy: -623.326 where: short stacking energy: -254.107 Base-Backbone interact. energy: -0.971 local terms energy: -278.899575 where: bonds (distance) C4'-P energy: -58.737 bonds (distance) P-C4' energy: -49.014 flat angles C4'-P-C4' energy: -60.230 flat angles P-C4'-P energy: -44.119 tors. eta vs tors. theta energy: -66.799 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -811.901303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.901303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.343273 (E_RNA) where: Base-Base interactions energy: -531.938 where: short stacking energy: -228.269 Base-Backbone interact. energy: -0.631 local terms energy: -280.774545 where: bonds (distance) C4'-P energy: -51.844 bonds (distance) P-C4' energy: -58.304 flat angles C4'-P-C4' energy: -66.576 flat angles P-C4'-P energy: -38.241 tors. eta vs tors. theta energy: -65.809 Dist. restrs. and SS energy: 1.442 (S_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: 68 Temperature: 1.300000 Total energy: -735.619640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.619640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.832605 (E_RNA) where: Base-Base interactions energy: -486.737 where: short stacking energy: -204.161 Base-Backbone interact. energy: 0.487 local terms energy: -253.581794 where: bonds (distance) C4'-P energy: -51.653 bonds (distance) P-C4' energy: -63.089 flat angles C4'-P-C4' energy: -65.660 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -45.580 Dist. restrs. and SS energy: 4.213 (S_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: 68 Temperature: 1.350000 Total energy: -711.832196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.832196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.102295 (E_RNA) where: Base-Base interactions energy: -476.194 where: short stacking energy: -199.368 Base-Backbone interact. energy: -0.050 local terms energy: -244.859005 where: bonds (distance) C4'-P energy: -54.472 bonds (distance) P-C4' energy: -60.089 flat angles C4'-P-C4' energy: -57.109 flat angles P-C4'-P energy: -36.308 tors. eta vs tors. theta energy: -36.881 Dist. restrs. and SS energy: 9.270 (S_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: 69 Temperature: 0.900000 Total energy: -1114.164966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.164966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.575640 (E_RNA) where: Base-Base interactions energy: -797.493 where: short stacking energy: -305.805 Base-Backbone interact. energy: 0.828 local terms energy: -317.910677 where: bonds (distance) C4'-P energy: -57.750 bonds (distance) P-C4' energy: -71.147 flat angles C4'-P-C4' energy: -65.262 flat angles P-C4'-P energy: -42.308 tors. eta vs tors. theta energy: -81.444 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1115.549315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.549315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.637950 (E_RNA) where: Base-Base interactions energy: -769.504 where: short stacking energy: -336.140 Base-Backbone interact. energy: -0.125 local terms energy: -352.009101 where: bonds (distance) C4'-P energy: -61.252 bonds (distance) P-C4' energy: -66.868 flat angles C4'-P-C4' energy: -73.215 flat angles P-C4'-P energy: -47.086 tors. eta vs tors. theta energy: -103.588 Dist. restrs. and SS energy: 6.089 (S_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: 69 Temperature: 1.000000 Total energy: -1041.912176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.912176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.765195 (E_RNA) where: Base-Base interactions energy: -709.473 where: short stacking energy: -306.490 Base-Backbone interact. energy: -3.471 local terms energy: -335.821349 where: bonds (distance) C4'-P energy: -61.186 bonds (distance) P-C4' energy: -66.506 flat angles C4'-P-C4' energy: -69.947 flat angles P-C4'-P energy: -46.850 tors. eta vs tors. theta energy: -91.332 Dist. restrs. and SS energy: 6.853 (S_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: 69 Temperature: 1.050000 Total energy: -995.996826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.996826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.982946 (E_RNA) where: Base-Base interactions energy: -696.505 where: short stacking energy: -289.752 Base-Backbone interact. energy: 1.167 local terms energy: -306.645072 where: bonds (distance) C4'-P energy: -60.086 bonds (distance) P-C4' energy: -51.063 flat angles C4'-P-C4' energy: -63.599 flat angles P-C4'-P energy: -46.789 tors. eta vs tors. theta energy: -85.109 Dist. restrs. and SS energy: 5.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -942.906347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.906347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.569289 (E_RNA) where: Base-Base interactions energy: -645.868 where: short stacking energy: -263.687 Base-Backbone interact. energy: 5.178 local terms energy: -303.878649 where: bonds (distance) C4'-P energy: -53.792 bonds (distance) P-C4' energy: -66.099 flat angles C4'-P-C4' energy: -70.122 flat angles P-C4'-P energy: -40.293 tors. eta vs tors. theta energy: -73.572 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -920.815287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.815287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.299899 (E_RNA) where: Base-Base interactions energy: -639.221 where: short stacking energy: -269.337 Base-Backbone interact. energy: -1.775 local terms energy: -282.303606 where: bonds (distance) C4'-P energy: -48.656 bonds (distance) P-C4' energy: -54.139 flat angles C4'-P-C4' energy: -61.934 flat angles P-C4'-P energy: -40.255 tors. eta vs tors. theta energy: -77.319 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -897.616906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.616906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.187281 (E_RNA) where: Base-Base interactions energy: -613.774 where: short stacking energy: -266.655 Base-Backbone interact. energy: -1.183 local terms energy: -284.230029 where: bonds (distance) C4'-P energy: -61.157 bonds (distance) P-C4' energy: -46.317 flat angles C4'-P-C4' energy: -67.393 flat angles P-C4'-P energy: -38.194 tors. eta vs tors. theta energy: -71.169 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -787.751194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.751194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.216617 (E_RNA) where: Base-Base interactions energy: -540.047 where: short stacking energy: -228.840 Base-Backbone interact. energy: -0.087 local terms energy: -251.082715 where: bonds (distance) C4'-P energy: -46.974 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -62.456 flat angles P-C4'-P energy: -37.342 tors. eta vs tors. theta energy: -56.780 Dist. restrs. and SS energy: 3.465 (S_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: 69 Temperature: 1.300000 Total energy: -799.595352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.595352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.008592 (E_RNA) where: Base-Base interactions energy: -537.399 where: short stacking energy: -223.917 Base-Backbone interact. energy: -1.441 local terms energy: -263.168677 where: bonds (distance) C4'-P energy: -43.830 bonds (distance) P-C4' energy: -54.882 flat angles C4'-P-C4' energy: -63.076 flat angles P-C4'-P energy: -47.700 tors. eta vs tors. theta energy: -53.682 Dist. restrs. and SS energy: 2.413 (S_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: 69 Temperature: 1.350000 Total energy: -718.077488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.077488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.008997 (E_RNA) where: Base-Base interactions energy: -496.106 where: short stacking energy: -193.775 Base-Backbone interact. energy: 0.903 local terms energy: -229.805698 where: bonds (distance) C4'-P energy: -54.704 bonds (distance) P-C4' energy: -49.485 flat angles C4'-P-C4' energy: -47.219 flat angles P-C4'-P energy: -33.304 tors. eta vs tors. theta energy: -45.094 Dist. restrs. and SS energy: 6.932 (S_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: 70 Temperature: 0.900000 Total energy: -1083.268962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.268962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.523829 (E_RNA) where: Base-Base interactions energy: -775.057 where: short stacking energy: -289.065 Base-Backbone interact. energy: -1.392 local terms energy: -307.074719 where: bonds (distance) C4'-P energy: -66.212 bonds (distance) P-C4' energy: -46.529 flat angles C4'-P-C4' energy: -65.311 flat angles P-C4'-P energy: -51.783 tors. eta vs tors. theta energy: -77.240 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. 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: -1095.917898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.917898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.327915 (E_RNA) where: Base-Base interactions energy: -765.927 where: short stacking energy: -326.400 Base-Backbone interact. energy: -1.297 local terms energy: -334.103317 where: bonds (distance) C4'-P energy: -57.618 bonds (distance) P-C4' energy: -52.911 flat angles C4'-P-C4' energy: -74.777 flat angles P-C4'-P energy: -49.661 tors. eta vs tors. theta energy: -99.136 Dist. restrs. and SS energy: 5.410 (S_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: 70 Temperature: 1.000000 Total energy: -1038.694536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.694536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.532443 (E_RNA) where: Base-Base interactions energy: -717.386 where: short stacking energy: -303.086 Base-Backbone interact. energy: -2.632 local terms energy: -325.514532 where: bonds (distance) C4'-P energy: -63.225 bonds (distance) P-C4' energy: -61.013 flat angles C4'-P-C4' energy: -72.139 flat angles P-C4'-P energy: -42.839 tors. eta vs tors. theta energy: -86.299 Dist. restrs. and SS energy: 6.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1025.785217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.785217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.501745 (E_RNA) where: Base-Base interactions energy: -693.883 where: short stacking energy: -305.543 Base-Backbone interact. energy: -0.618 local terms energy: -338.000124 where: bonds (distance) C4'-P energy: -62.431 bonds (distance) P-C4' energy: -62.497 flat angles C4'-P-C4' energy: -72.191 flat angles P-C4'-P energy: -56.086 tors. eta vs tors. theta energy: -84.796 Dist. restrs. and SS energy: 6.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -955.674859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.674859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.333997 (E_RNA) where: Base-Base interactions energy: -662.029 where: short stacking energy: -270.566 Base-Backbone interact. energy: 2.050 local terms energy: -297.354323 where: bonds (distance) C4'-P energy: -57.409 bonds (distance) P-C4' energy: -65.556 flat angles C4'-P-C4' energy: -62.075 flat angles P-C4'-P energy: -37.052 tors. eta vs tors. theta energy: -75.262 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -922.934810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.934810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.932886 (E_RNA) where: Base-Base interactions energy: -619.975 where: short stacking energy: -273.470 Base-Backbone interact. energy: -0.767 local terms energy: -304.191518 where: bonds (distance) C4'-P energy: -65.764 bonds (distance) P-C4' energy: -65.627 flat angles C4'-P-C4' energy: -53.760 flat angles P-C4'-P energy: -43.516 tors. eta vs tors. theta energy: -75.526 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -889.707836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.707836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.011245 (E_RNA) where: Base-Base interactions energy: -604.687 where: short stacking energy: -259.059 Base-Backbone interact. energy: -2.022 local terms energy: -285.302501 where: bonds (distance) C4'-P energy: -54.271 bonds (distance) P-C4' energy: -50.668 flat angles C4'-P-C4' energy: -61.977 flat angles P-C4'-P energy: -41.370 tors. eta vs tors. theta energy: -77.016 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -795.117232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.117232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.680065 (E_RNA) where: Base-Base interactions energy: -528.611 where: short stacking energy: -219.109 Base-Backbone interact. energy: -2.838 local terms energy: -264.231093 where: bonds (distance) C4'-P energy: -47.863 bonds (distance) P-C4' energy: -42.085 flat angles C4'-P-C4' energy: -68.818 flat angles P-C4'-P energy: -42.039 tors. eta vs tors. theta energy: -63.425 Dist. restrs. and SS energy: 0.563 (S_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: 70 Temperature: 1.300000 Total energy: -799.033330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.033330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.046863 (E_RNA) where: Base-Base interactions energy: -539.954 where: short stacking energy: -234.071 Base-Backbone interact. energy: 0.818 local terms energy: -260.911096 where: bonds (distance) C4'-P energy: -57.794 bonds (distance) P-C4' energy: -60.074 flat angles C4'-P-C4' energy: -51.069 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -62.061 Dist. restrs. and SS energy: 1.014 (S_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: 70 Temperature: 1.350000 Total energy: -713.640812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.640812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.479352 (E_RNA) where: Base-Base interactions energy: -473.196 where: short stacking energy: -204.277 Base-Backbone interact. energy: -1.228 local terms energy: -242.055467 where: bonds (distance) C4'-P energy: -59.422 bonds (distance) P-C4' energy: -57.093 flat angles C4'-P-C4' energy: -46.185 flat angles P-C4'-P energy: -38.393 tors. eta vs tors. theta energy: -40.963 Dist. restrs. and SS energy: 2.839 (S_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: 71 Temperature: 0.900000 Total energy: -1133.800048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.800048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.189459 (E_RNA) where: Base-Base interactions energy: -791.791 where: short stacking energy: -309.027 Base-Backbone interact. energy: -0.408 local terms energy: -341.990300 where: bonds (distance) C4'-P energy: -68.967 bonds (distance) P-C4' energy: -66.716 flat angles C4'-P-C4' energy: -64.713 flat angles P-C4'-P energy: -57.981 tors. eta vs tors. theta energy: -83.614 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. 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: -1111.896683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.896683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.262774 (E_RNA) where: Base-Base interactions energy: -773.309 where: short stacking energy: -335.264 Base-Backbone interact. energy: 0.478 local terms energy: -346.431489 where: bonds (distance) C4'-P energy: -55.774 bonds (distance) P-C4' energy: -69.551 flat angles C4'-P-C4' energy: -76.635 flat angles P-C4'-P energy: -49.972 tors. eta vs tors. theta energy: -94.500 Dist. restrs. and SS energy: 7.366 (S_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: 71 Temperature: 1.000000 Total energy: -1020.207524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.207524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.278468 (E_RNA) where: Base-Base interactions energy: -695.246 where: short stacking energy: -292.361 Base-Backbone interact. energy: 0.942 local terms energy: -330.974822 where: bonds (distance) C4'-P energy: -58.821 bonds (distance) P-C4' energy: -72.005 flat angles C4'-P-C4' energy: -67.523 flat angles P-C4'-P energy: -48.939 tors. eta vs tors. theta energy: -83.688 Dist. restrs. and SS energy: 5.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1023.394404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.394404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.127814 (E_RNA) where: Base-Base interactions energy: -687.544 where: short stacking energy: -291.420 Base-Backbone interact. energy: -1.294 local terms energy: -340.289319 where: bonds (distance) C4'-P energy: -67.660 bonds (distance) P-C4' energy: -67.089 flat angles C4'-P-C4' energy: -69.177 flat angles P-C4'-P energy: -50.918 tors. eta vs tors. theta energy: -85.445 Dist. restrs. and SS energy: 5.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -950.087683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.087683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.522045 (E_RNA) where: Base-Base interactions energy: -634.849 where: short stacking energy: -274.764 Base-Backbone interact. energy: -1.641 local terms energy: -316.032330 where: bonds (distance) C4'-P energy: -54.297 bonds (distance) P-C4' energy: -63.942 flat angles C4'-P-C4' energy: -70.661 flat angles P-C4'-P energy: -46.269 tors. eta vs tors. theta energy: -80.863 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -932.233164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.233164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.650996 (E_RNA) where: Base-Base interactions energy: -642.798 where: short stacking energy: -264.364 Base-Backbone interact. energy: -0.679 local terms energy: -290.174209 where: bonds (distance) C4'-P energy: -46.740 bonds (distance) P-C4' energy: -55.954 flat angles C4'-P-C4' energy: -70.720 flat angles P-C4'-P energy: -43.733 tors. eta vs tors. theta energy: -73.027 Dist. restrs. and SS energy: 1.418 (S_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: 71 Temperature: 1.200000 Total energy: -905.853135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.853135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.910056 (E_RNA) where: Base-Base interactions energy: -592.298 where: short stacking energy: -249.089 Base-Backbone interact. energy: 2.169 local terms energy: -317.781058 where: bonds (distance) C4'-P energy: -60.732 bonds (distance) P-C4' energy: -61.741 flat angles C4'-P-C4' energy: -70.679 flat angles P-C4'-P energy: -46.593 tors. eta vs tors. theta energy: -78.036 Dist. restrs. and SS energy: 2.057 (S_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: 71 Temperature: 1.250000 Total energy: -789.546756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.546756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.747536 (E_RNA) where: Base-Base interactions energy: -531.837 where: short stacking energy: -218.163 Base-Backbone interact. energy: 4.855 local terms energy: -265.765385 where: bonds (distance) C4'-P energy: -50.895 bonds (distance) P-C4' energy: -60.821 flat angles C4'-P-C4' energy: -61.352 flat angles P-C4'-P energy: -40.996 tors. eta vs tors. theta energy: -51.702 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -797.533571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.533571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.423286 (E_RNA) where: Base-Base interactions energy: -545.287 where: short stacking energy: -240.103 Base-Backbone interact. energy: -0.556 local terms energy: -255.579883 where: bonds (distance) C4'-P energy: -51.604 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -58.271 flat angles P-C4'-P energy: -41.085 tors. eta vs tors. theta energy: -55.979 Dist. restrs. and SS energy: 3.890 (S_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: 71 Temperature: 1.350000 Total energy: -683.363281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.363281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.091780 (E_RNA) where: Base-Base interactions energy: -452.859 where: short stacking energy: -183.009 Base-Backbone interact. energy: 0.065 local terms energy: -235.298248 where: bonds (distance) C4'-P energy: -57.961 bonds (distance) P-C4' energy: -47.137 flat angles C4'-P-C4' energy: -60.536 flat angles P-C4'-P energy: -42.638 tors. eta vs tors. theta energy: -27.025 Dist. restrs. and SS energy: 4.728 (S_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: 72 Temperature: 0.900000 Total energy: -1118.034056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.034056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.589488 (E_RNA) where: Base-Base interactions energy: -784.655 where: short stacking energy: -311.693 Base-Backbone interact. energy: -1.832 local terms energy: -333.103233 where: bonds (distance) C4'-P energy: -56.474 bonds (distance) P-C4' energy: -57.085 flat angles C4'-P-C4' energy: -77.319 flat angles P-C4'-P energy: -51.951 tors. eta vs tors. theta energy: -90.274 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1106.232507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.232507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.115763 (E_RNA) where: Base-Base interactions energy: -781.263 where: short stacking energy: -327.990 Base-Backbone interact. energy: -1.611 local terms energy: -330.241674 where: bonds (distance) C4'-P energy: -58.370 bonds (distance) P-C4' energy: -57.548 flat angles C4'-P-C4' energy: -78.137 flat angles P-C4'-P energy: -44.909 tors. eta vs tors. theta energy: -91.278 Dist. restrs. and SS energy: 6.883 (S_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: -1004.873629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.873629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.840686 (E_RNA) where: Base-Base interactions energy: -680.648 where: short stacking energy: -292.733 Base-Backbone interact. energy: -0.335 local terms energy: -328.858501 where: bonds (distance) C4'-P energy: -57.850 bonds (distance) P-C4' energy: -66.268 flat angles C4'-P-C4' energy: -70.695 flat angles P-C4'-P energy: -47.828 tors. eta vs tors. theta energy: -86.218 Dist. restrs. and SS energy: 4.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1005.923767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.923767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.901895 (E_RNA) where: Base-Base interactions energy: -694.851 where: short stacking energy: -270.579 Base-Backbone interact. energy: -1.113 local terms energy: -314.938144 where: bonds (distance) C4'-P energy: -59.670 bonds (distance) P-C4' energy: -65.313 flat angles C4'-P-C4' energy: -65.686 flat angles P-C4'-P energy: -43.032 tors. eta vs tors. theta energy: -81.236 Dist. restrs. and SS energy: 4.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -956.788221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.788221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.039612 (E_RNA) where: Base-Base interactions energy: -651.262 where: short stacking energy: -279.483 Base-Backbone interact. energy: -0.997 local terms energy: -306.780912 where: bonds (distance) C4'-P energy: -60.573 bonds (distance) P-C4' energy: -53.222 flat angles C4'-P-C4' energy: -72.174 flat angles P-C4'-P energy: -40.162 tors. eta vs tors. theta energy: -80.650 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -889.946384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.946384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.685645 (E_RNA) where: Base-Base interactions energy: -614.194 where: short stacking energy: -245.386 Base-Backbone interact. energy: -0.571 local terms energy: -276.920696 where: bonds (distance) C4'-P energy: -45.067 bonds (distance) P-C4' energy: -48.418 flat angles C4'-P-C4' energy: -68.859 flat angles P-C4'-P energy: -47.504 tors. eta vs tors. theta energy: -67.073 Dist. restrs. and SS energy: 1.739 (S_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: 72 Temperature: 1.200000 Total energy: -886.984467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.984467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.892807 (E_RNA) where: Base-Base interactions energy: -624.162 where: short stacking energy: -271.912 Base-Backbone interact. energy: -0.012 local terms energy: -264.719048 where: bonds (distance) C4'-P energy: -48.875 bonds (distance) P-C4' energy: -50.845 flat angles C4'-P-C4' energy: -50.959 flat angles P-C4'-P energy: -42.365 tors. eta vs tors. theta energy: -71.675 Dist. restrs. and SS energy: 1.908 (S_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: 72 Temperature: 1.250000 Total energy: -775.161074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.161074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.366496 (E_RNA) where: Base-Base interactions energy: -511.425 where: short stacking energy: -210.879 Base-Backbone interact. energy: -0.604 local terms energy: -264.336912 where: bonds (distance) C4'-P energy: -57.748 bonds (distance) P-C4' energy: -60.561 flat angles C4'-P-C4' energy: -53.914 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -58.560 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -774.235653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.235653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.416466 (E_RNA) where: Base-Base interactions energy: -538.710 where: short stacking energy: -227.785 Base-Backbone interact. energy: 1.561 local terms energy: -238.267341 where: bonds (distance) C4'-P energy: -47.142 bonds (distance) P-C4' energy: -50.567 flat angles C4'-P-C4' energy: -59.729 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: 1.181 (S_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: 72 Temperature: 1.350000 Total energy: -707.352124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.352124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.274860 (E_RNA) where: Base-Base interactions energy: -475.428 where: short stacking energy: -186.116 Base-Backbone interact. energy: -0.337 local terms energy: -242.509662 where: bonds (distance) C4'-P energy: -62.025 bonds (distance) P-C4' energy: -51.445 flat angles C4'-P-C4' energy: -51.390 flat angles P-C4'-P energy: -33.635 tors. eta vs tors. theta energy: -44.015 Dist. restrs. and SS energy: 10.923 (S_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: 73 Temperature: 0.900000 Total energy: -1126.914472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.914472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.176264 (E_RNA) where: Base-Base interactions energy: -784.506 where: short stacking energy: -310.609 Base-Backbone interact. energy: -0.914 local terms energy: -341.755900 where: bonds (distance) C4'-P energy: -61.903 bonds (distance) P-C4' energy: -68.161 flat angles C4'-P-C4' energy: -71.373 flat angles P-C4'-P energy: -53.789 tors. eta vs tors. theta energy: -86.530 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1106.810345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.810345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.589834 (E_RNA) where: Base-Base interactions energy: -752.908 where: short stacking energy: -314.640 Base-Backbone interact. energy: -1.870 local terms energy: -357.811003 where: bonds (distance) C4'-P energy: -69.576 bonds (distance) P-C4' energy: -72.287 flat angles C4'-P-C4' energy: -73.453 flat angles P-C4'-P energy: -43.972 tors. eta vs tors. theta energy: -98.522 Dist. restrs. and SS energy: 5.779 (S_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: -1004.919397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.919397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.527711 (E_RNA) where: Base-Base interactions energy: -672.701 where: short stacking energy: -308.354 Base-Backbone interact. energy: -0.798 local terms energy: -339.029164 where: bonds (distance) C4'-P energy: -62.117 bonds (distance) P-C4' energy: -62.523 flat angles C4'-P-C4' energy: -75.369 flat angles P-C4'-P energy: -50.559 tors. eta vs tors. theta energy: -88.460 Dist. restrs. and SS energy: 7.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1032.509717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.509717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.838428 (E_RNA) where: Base-Base interactions energy: -711.266 where: short stacking energy: -303.083 Base-Backbone interact. energy: -0.218 local terms energy: -327.353789 where: bonds (distance) C4'-P energy: -63.722 bonds (distance) P-C4' energy: -57.800 flat angles C4'-P-C4' energy: -73.694 flat angles P-C4'-P energy: -36.635 tors. eta vs tors. theta energy: -95.503 Dist. restrs. and SS energy: 6.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -955.057263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.057263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.971156 (E_RNA) where: Base-Base interactions energy: -650.437 where: short stacking energy: -270.814 Base-Backbone interact. energy: -0.772 local terms energy: -305.762056 where: bonds (distance) C4'-P energy: -58.378 bonds (distance) P-C4' energy: -47.438 flat angles C4'-P-C4' energy: -68.171 flat angles P-C4'-P energy: -50.514 tors. eta vs tors. theta energy: -81.261 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -902.690880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.690880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.719126 (E_RNA) where: Base-Base interactions energy: -631.268 where: short stacking energy: -272.774 Base-Backbone interact. energy: -0.049 local terms energy: -273.402902 where: bonds (distance) C4'-P energy: -51.216 bonds (distance) P-C4' energy: -50.311 flat angles C4'-P-C4' energy: -70.382 flat angles P-C4'-P energy: -35.494 tors. eta vs tors. theta energy: -66.000 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -898.634952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.634952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.194933 (E_RNA) where: Base-Base interactions energy: -626.012 where: short stacking energy: -246.996 Base-Backbone interact. energy: 0.076 local terms energy: -276.259007 where: bonds (distance) C4'-P energy: -55.068 bonds (distance) P-C4' energy: -55.555 flat angles C4'-P-C4' energy: -55.893 flat angles P-C4'-P energy: -42.079 tors. eta vs tors. theta energy: -67.664 Dist. restrs. and SS energy: 3.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -810.249985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.249985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.002266 (E_RNA) where: Base-Base interactions energy: -545.570 where: short stacking energy: -230.504 Base-Backbone interact. energy: 0.162 local terms energy: -265.594937 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -61.047 flat angles C4'-P-C4' energy: -58.823 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -69.364 Dist. restrs. and SS energy: 0.752 (S_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: 73 Temperature: 1.300000 Total energy: -737.659576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.659576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.819954 (E_RNA) where: Base-Base interactions energy: -510.263 where: short stacking energy: -214.795 Base-Backbone interact. energy: -1.393 local terms energy: -227.163914 where: bonds (distance) C4'-P energy: -42.127 bonds (distance) P-C4' energy: -48.339 flat angles C4'-P-C4' energy: -58.342 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 1.160 (S_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: 73 Temperature: 1.350000 Total energy: -700.711576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.711576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.632868 (E_RNA) where: Base-Base interactions energy: -465.709 where: short stacking energy: -203.724 Base-Backbone interact. energy: -0.374 local terms energy: -241.549952 where: bonds (distance) C4'-P energy: -49.897 bonds (distance) P-C4' energy: -58.109 flat angles C4'-P-C4' energy: -54.132 flat angles P-C4'-P energy: -32.831 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 6.921 (S_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: 74 Temperature: 0.900000 Total energy: -1109.261890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.261890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.716820 (E_RNA) where: Base-Base interactions energy: -776.320 where: short stacking energy: -314.031 Base-Backbone interact. energy: 2.484 local terms energy: -335.880577 where: bonds (distance) C4'-P energy: -72.680 bonds (distance) P-C4' energy: -64.997 flat angles C4'-P-C4' energy: -68.465 flat angles P-C4'-P energy: -50.564 tors. eta vs tors. theta energy: -79.175 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1116.385841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.385841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.323070 (E_RNA) where: Base-Base interactions energy: -786.698 where: short stacking energy: -326.020 Base-Backbone interact. energy: -0.008 local terms energy: -336.616870 where: bonds (distance) C4'-P energy: -54.807 bonds (distance) P-C4' energy: -61.733 flat angles C4'-P-C4' energy: -70.871 flat angles P-C4'-P energy: -48.196 tors. eta vs tors. theta energy: -101.010 Dist. restrs. and SS energy: 6.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1070.239068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.239068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.447896 (E_RNA) where: Base-Base interactions energy: -748.184 where: short stacking energy: -320.046 Base-Backbone interact. energy: -1.125 local terms energy: -327.139073 where: bonds (distance) C4'-P energy: -57.989 bonds (distance) P-C4' energy: -53.552 flat angles C4'-P-C4' energy: -74.784 flat angles P-C4'-P energy: -48.580 tors. eta vs tors. theta energy: -92.234 Dist. restrs. and SS energy: 6.209 (S_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: 74 Temperature: 1.050000 Total energy: -998.075081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.075081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.723524 (E_RNA) where: Base-Base interactions energy: -689.791 where: short stacking energy: -296.743 Base-Backbone interact. energy: 0.447 local terms energy: -314.379463 where: bonds (distance) C4'-P energy: -60.457 bonds (distance) P-C4' energy: -59.791 flat angles C4'-P-C4' energy: -74.781 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -91.712 Dist. restrs. and SS energy: 5.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -939.237123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.237123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.775111 (E_RNA) where: Base-Base interactions energy: -630.579 where: short stacking energy: -270.241 Base-Backbone interact. energy: -0.202 local terms energy: -310.994380 where: bonds (distance) C4'-P energy: -64.914 bonds (distance) P-C4' energy: -64.242 flat angles C4'-P-C4' energy: -64.885 flat angles P-C4'-P energy: -40.293 tors. eta vs tors. theta energy: -76.661 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -937.008687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.008687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.991619 (E_RNA) where: Base-Base interactions energy: -632.124 where: short stacking energy: -263.008 Base-Backbone interact. energy: -1.509 local terms energy: -305.358546 where: bonds (distance) C4'-P energy: -50.614 bonds (distance) P-C4' energy: -58.212 flat angles C4'-P-C4' energy: -70.267 flat angles P-C4'-P energy: -54.938 tors. eta vs tors. theta energy: -71.328 Dist. restrs. and SS energy: 1.983 (S_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: 74 Temperature: 1.200000 Total energy: -877.688812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.688812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.018926 (E_RNA) where: Base-Base interactions energy: -601.451 where: short stacking energy: -251.552 Base-Backbone interact. energy: -1.224 local terms energy: -277.343078 where: bonds (distance) C4'-P energy: -47.601 bonds (distance) P-C4' energy: -53.508 flat angles C4'-P-C4' energy: -62.932 flat angles P-C4'-P energy: -41.690 tors. eta vs tors. theta energy: -71.613 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -802.358804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.358804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.232376 (E_RNA) where: Base-Base interactions energy: -530.415 where: short stacking energy: -217.831 Base-Backbone interact. energy: 2.441 local terms energy: -275.258543 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -63.459 flat angles C4'-P-C4' energy: -65.258 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -65.298 Dist. restrs. and SS energy: 0.874 (S_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: 74 Temperature: 1.300000 Total energy: -758.521305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.521305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.118717 (E_RNA) where: Base-Base interactions energy: -511.982 where: short stacking energy: -225.700 Base-Backbone interact. energy: -0.363 local terms energy: -251.773931 where: bonds (distance) C4'-P energy: -51.440 bonds (distance) P-C4' energy: -50.471 flat angles C4'-P-C4' energy: -60.703 flat angles P-C4'-P energy: -36.421 tors. eta vs tors. theta energy: -52.740 Dist. restrs. and SS energy: 5.597 (S_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: 74 Temperature: 1.350000 Total energy: -707.329471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.329471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.541400 (E_RNA) where: Base-Base interactions energy: -492.817 where: short stacking energy: -194.778 Base-Backbone interact. energy: 1.306 local terms energy: -217.031042 where: bonds (distance) C4'-P energy: -35.365 bonds (distance) P-C4' energy: -49.290 flat angles C4'-P-C4' energy: -53.840 flat angles P-C4'-P energy: -36.776 tors. eta vs tors. theta energy: -41.760 Dist. restrs. and SS energy: 1.212 (S_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: 75 Temperature: 0.900000 Total energy: -1136.836970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.836970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.217815 (E_RNA) where: Base-Base interactions energy: -793.582 where: short stacking energy: -321.476 Base-Backbone interact. energy: -1.301 local terms energy: -342.335281 where: bonds (distance) C4'-P energy: -67.537 bonds (distance) P-C4' energy: -57.646 flat angles C4'-P-C4' energy: -74.734 flat angles P-C4'-P energy: -52.813 tors. eta vs tors. theta energy: -89.605 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1110.623997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.623997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.288766 (E_RNA) where: Base-Base interactions energy: -796.238 where: short stacking energy: -333.193 Base-Backbone interact. energy: -0.497 local terms energy: -320.553634 where: bonds (distance) C4'-P energy: -52.443 bonds (distance) P-C4' energy: -61.991 flat angles C4'-P-C4' energy: -68.262 flat angles P-C4'-P energy: -42.368 tors. eta vs tors. theta energy: -95.490 Dist. restrs. and SS energy: 6.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1056.031105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.031105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.223557 (E_RNA) where: Base-Base interactions energy: -737.242 where: short stacking energy: -306.067 Base-Backbone interact. energy: -0.031 local terms energy: -325.950436 where: bonds (distance) C4'-P energy: -53.172 bonds (distance) P-C4' energy: -64.497 flat angles C4'-P-C4' energy: -72.590 flat angles P-C4'-P energy: -47.477 tors. eta vs tors. theta energy: -88.215 Dist. restrs. and SS energy: 7.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -984.374154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.374154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.197746 (E_RNA) where: Base-Base interactions energy: -680.360 where: short stacking energy: -305.578 Base-Backbone interact. energy: -1.063 local terms energy: -304.774754 where: bonds (distance) C4'-P energy: -52.585 bonds (distance) P-C4' energy: -64.148 flat angles C4'-P-C4' energy: -64.509 flat angles P-C4'-P energy: -41.248 tors. eta vs tors. theta energy: -82.285 Dist. restrs. and SS energy: 1.824 (S_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: 75 Temperature: 1.100000 Total energy: -964.319336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.319336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.769107 (E_RNA) where: Base-Base interactions energy: -649.545 where: short stacking energy: -277.616 Base-Backbone interact. energy: -3.703 local terms energy: -318.520611 where: bonds (distance) C4'-P energy: -63.822 bonds (distance) P-C4' energy: -57.558 flat angles C4'-P-C4' energy: -74.646 flat angles P-C4'-P energy: -41.944 tors. eta vs tors. theta energy: -80.550 Dist. restrs. and SS energy: 7.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -924.668482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.668482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.255451 (E_RNA) where: Base-Base interactions energy: -635.644 where: short stacking energy: -265.794 Base-Backbone interact. energy: -0.952 local terms energy: -289.659467 where: bonds (distance) C4'-P energy: -47.932 bonds (distance) P-C4' energy: -67.628 flat angles C4'-P-C4' energy: -68.836 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -74.985 Dist. restrs. and SS energy: 1.587 (S_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: 75 Temperature: 1.200000 Total energy: -905.001080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.001080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.086892 (E_RNA) where: Base-Base interactions energy: -633.584 where: short stacking energy: -259.338 Base-Backbone interact. energy: -0.283 local terms energy: -272.219680 where: bonds (distance) C4'-P energy: -48.770 bonds (distance) P-C4' energy: -49.290 flat angles C4'-P-C4' energy: -63.072 flat angles P-C4'-P energy: -41.048 tors. eta vs tors. theta energy: -70.040 Dist. restrs. and SS energy: 1.086 (S_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: 75 Temperature: 1.250000 Total energy: -757.756221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.756221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.139861 (E_RNA) where: Base-Base interactions energy: -524.217 where: short stacking energy: -218.604 Base-Backbone interact. energy: -0.025 local terms energy: -240.898210 where: bonds (distance) C4'-P energy: -47.478 bonds (distance) P-C4' energy: -53.398 flat angles C4'-P-C4' energy: -46.854 flat angles P-C4'-P energy: -41.553 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 7.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -784.236669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.236669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.729933 (E_RNA) where: Base-Base interactions energy: -537.634 where: short stacking energy: -219.944 Base-Backbone interact. energy: -1.363 local terms energy: -245.733097 where: bonds (distance) C4'-P energy: -54.495 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -57.795 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -63.987 Dist. restrs. and SS energy: 0.493 (S_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: 75 Temperature: 1.350000 Total energy: -732.513190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.513190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.518690 (E_RNA) where: Base-Base interactions energy: -500.555 where: short stacking energy: -211.654 Base-Backbone interact. energy: 1.189 local terms energy: -235.152693 where: bonds (distance) C4'-P energy: -50.009 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -52.326 flat angles P-C4'-P energy: -44.748 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 2.006 (S_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: 76 Temperature: 0.900000 Total energy: -1112.205854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.205854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.551357 (E_RNA) where: Base-Base interactions energy: -782.656 where: short stacking energy: -308.979 Base-Backbone interact. energy: -1.277 local terms energy: -328.617704 where: bonds (distance) C4'-P energy: -69.045 bonds (distance) P-C4' energy: -62.715 flat angles C4'-P-C4' energy: -66.902 flat angles P-C4'-P energy: -48.940 tors. eta vs tors. theta energy: -81.016 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1126.579587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.579587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.494669 (E_RNA) where: Base-Base interactions energy: -777.619 where: short stacking energy: -334.613 Base-Backbone interact. energy: -1.339 local terms energy: -353.535964 where: bonds (distance) C4'-P energy: -61.426 bonds (distance) P-C4' energy: -60.348 flat angles C4'-P-C4' energy: -80.329 flat angles P-C4'-P energy: -56.349 tors. eta vs tors. theta energy: -95.085 Dist. restrs. and SS energy: 5.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1061.157280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.157280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.283531 (E_RNA) where: Base-Base interactions energy: -730.885 where: short stacking energy: -315.391 Base-Backbone interact. energy: -1.634 local terms energy: -335.764452 where: bonds (distance) C4'-P energy: -71.005 bonds (distance) P-C4' energy: -62.199 flat angles C4'-P-C4' energy: -72.137 flat angles P-C4'-P energy: -39.207 tors. eta vs tors. theta energy: -91.216 Dist. restrs. and SS energy: 7.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -982.679840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.679840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.509995 (E_RNA) where: Base-Base interactions energy: -662.317 where: short stacking energy: -276.469 Base-Backbone interact. energy: -1.195 local terms energy: -320.998641 where: bonds (distance) C4'-P energy: -64.491 bonds (distance) P-C4' energy: -56.035 flat angles C4'-P-C4' energy: -70.392 flat angles P-C4'-P energy: -56.039 tors. eta vs tors. theta energy: -74.042 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -940.904961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.904961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.063307 (E_RNA) where: Base-Base interactions energy: -629.770 where: short stacking energy: -277.559 Base-Backbone interact. energy: -2.315 local terms energy: -315.978605 where: bonds (distance) C4'-P energy: -52.890 bonds (distance) P-C4' energy: -68.815 flat angles C4'-P-C4' energy: -71.114 flat angles P-C4'-P energy: -40.511 tors. eta vs tors. theta energy: -82.649 Dist. restrs. and SS energy: 7.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -924.266130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.266130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.345013 (E_RNA) where: Base-Base interactions energy: -607.402 where: short stacking energy: -266.982 Base-Backbone interact. energy: -1.301 local terms energy: -317.641385 where: bonds (distance) C4'-P energy: -49.193 bonds (distance) P-C4' energy: -66.489 flat angles C4'-P-C4' energy: -72.822 flat angles P-C4'-P energy: -47.641 tors. eta vs tors. theta energy: -81.497 Dist. restrs. and SS energy: 2.079 (S_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: 76 Temperature: 1.200000 Total energy: -869.277447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.277447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.630026 (E_RNA) where: Base-Base interactions energy: -586.697 where: short stacking energy: -250.630 Base-Backbone interact. energy: -1.394 local terms energy: -283.538725 where: bonds (distance) C4'-P energy: -54.890 bonds (distance) P-C4' energy: -65.595 flat angles C4'-P-C4' energy: -66.497 flat angles P-C4'-P energy: -40.678 tors. eta vs tors. theta energy: -55.880 Dist. restrs. and SS energy: 2.353 (S_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: 76 Temperature: 1.250000 Total energy: -799.556590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.556590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.621104 (E_RNA) where: Base-Base interactions energy: -552.158 where: short stacking energy: -239.069 Base-Backbone interact. energy: 0.107 local terms energy: -252.570129 where: bonds (distance) C4'-P energy: -35.938 bonds (distance) P-C4' energy: -67.662 flat angles C4'-P-C4' energy: -52.406 flat angles P-C4'-P energy: -37.145 tors. eta vs tors. theta energy: -59.418 Dist. restrs. and SS energy: 5.065 (S_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: 76 Temperature: 1.300000 Total energy: -774.912968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.912968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.513473 (E_RNA) where: Base-Base interactions energy: -522.710 where: short stacking energy: -219.588 Base-Backbone interact. energy: -0.153 local terms energy: -255.650016 where: bonds (distance) C4'-P energy: -58.101 bonds (distance) P-C4' energy: -52.142 flat angles C4'-P-C4' energy: -55.093 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -56.512 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -760.200586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.200586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.283755 (E_RNA) where: Base-Base interactions energy: -526.573 where: short stacking energy: -216.488 Base-Backbone interact. energy: -0.233 local terms energy: -236.478469 where: bonds (distance) C4'-P energy: -42.075 bonds (distance) P-C4' energy: -56.517 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -33.392 tors. eta vs tors. theta energy: -54.116 Dist. restrs. and SS energy: 3.083 (S_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: 77 Temperature: 0.900000 Total energy: -1125.060708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.060708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.471444 (E_RNA) where: Base-Base interactions energy: -809.284 where: short stacking energy: -321.767 Base-Backbone interact. energy: -0.835 local terms energy: -315.352709 where: bonds (distance) C4'-P energy: -60.395 bonds (distance) P-C4' energy: -49.589 flat angles C4'-P-C4' energy: -75.943 flat angles P-C4'-P energy: -43.194 tors. eta vs tors. theta energy: -86.232 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1113.288326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.288326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.203141 (E_RNA) where: Base-Base interactions energy: -779.247 where: short stacking energy: -341.966 Base-Backbone interact. energy: -0.019 local terms energy: -340.937251 where: bonds (distance) C4'-P energy: -59.607 bonds (distance) P-C4' energy: -62.690 flat angles C4'-P-C4' energy: -77.204 flat angles P-C4'-P energy: -43.414 tors. eta vs tors. theta energy: -98.022 Dist. restrs. and SS energy: 6.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1059.642405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.642405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.608714 (E_RNA) where: Base-Base interactions energy: -750.594 where: short stacking energy: -308.195 Base-Backbone interact. energy: -1.325 local terms energy: -314.690289 where: bonds (distance) C4'-P energy: -56.567 bonds (distance) P-C4' energy: -58.940 flat angles C4'-P-C4' energy: -70.958 flat angles P-C4'-P energy: -44.816 tors. eta vs tors. theta energy: -83.410 Dist. restrs. and SS energy: 6.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -990.461359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.461359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.912053 (E_RNA) where: Base-Base interactions energy: -673.911 where: short stacking energy: -297.556 Base-Backbone interact. energy: -1.122 local terms energy: -317.878859 where: bonds (distance) C4'-P energy: -53.128 bonds (distance) P-C4' energy: -63.131 flat angles C4'-P-C4' energy: -74.694 flat angles P-C4'-P energy: -48.590 tors. eta vs tors. theta energy: -78.336 Dist. restrs. and SS energy: 2.451 (S_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: 77 Temperature: 1.100000 Total energy: -945.221928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.221928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.946128 (E_RNA) where: Base-Base interactions energy: -643.319 where: short stacking energy: -285.877 Base-Backbone interact. energy: 0.094 local terms energy: -308.721571 where: bonds (distance) C4'-P energy: -52.317 bonds (distance) P-C4' energy: -65.713 flat angles C4'-P-C4' energy: -67.187 flat angles P-C4'-P energy: -43.731 tors. eta vs tors. theta energy: -79.774 Dist. restrs. and SS energy: 6.724 (S_DIST_RNA) chem. 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: -921.596943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.596943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.530115 (E_RNA) where: Base-Base interactions energy: -649.400 where: short stacking energy: -288.358 Base-Backbone interact. energy: -0.657 local terms energy: -273.472641 where: bonds (distance) C4'-P energy: -48.045 bonds (distance) P-C4' energy: -44.928 flat angles C4'-P-C4' energy: -62.333 flat angles P-C4'-P energy: -39.133 tors. eta vs tors. theta energy: -79.033 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -883.421086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.421086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.326983 (E_RNA) where: Base-Base interactions energy: -626.275 where: short stacking energy: -265.585 Base-Backbone interact. energy: -0.882 local terms energy: -258.170032 where: bonds (distance) C4'-P energy: -42.513 bonds (distance) P-C4' energy: -57.473 flat angles C4'-P-C4' energy: -58.922 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -74.185 Dist. restrs. and SS energy: 1.906 (S_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: 77 Temperature: 1.250000 Total energy: -816.723350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.723350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.302136 (E_RNA) where: Base-Base interactions energy: -584.262 where: short stacking energy: -246.360 Base-Backbone interact. energy: -1.219 local terms energy: -235.820906 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -51.238 flat angles C4'-P-C4' energy: -54.959 flat angles P-C4'-P energy: -38.853 tors. eta vs tors. theta energy: -58.302 Dist. restrs. and SS energy: 4.579 (S_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: 77 Temperature: 1.300000 Total energy: -767.277679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.277679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.167685 (E_RNA) where: Base-Base interactions energy: -520.901 where: short stacking energy: -201.604 Base-Backbone interact. energy: -0.977 local terms energy: -246.289186 where: bonds (distance) C4'-P energy: -58.574 bonds (distance) P-C4' energy: -47.469 flat angles C4'-P-C4' energy: -54.093 flat angles P-C4'-P energy: -39.193 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -719.321976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.321976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.979714 (E_RNA) where: Base-Base interactions energy: -511.110 where: short stacking energy: -212.247 Base-Backbone interact. energy: 0.998 local terms energy: -211.868364 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -54.250 flat angles C4'-P-C4' energy: -48.272 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 2.658 (S_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: 78 Temperature: 0.900000 Total energy: -1117.803034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.803034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.906170 (E_RNA) where: Base-Base interactions energy: -787.891 where: short stacking energy: -306.467 Base-Backbone interact. energy: -1.926 local terms energy: -328.089859 where: bonds (distance) C4'-P energy: -61.714 bonds (distance) P-C4' energy: -63.099 flat angles C4'-P-C4' energy: -67.414 flat angles P-C4'-P energy: -49.397 tors. eta vs tors. theta energy: -86.466 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1113.190187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.190187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.460489 (E_RNA) where: Base-Base interactions energy: -767.580 where: short stacking energy: -334.813 Base-Backbone interact. energy: -0.993 local terms energy: -350.886903 where: bonds (distance) C4'-P energy: -62.295 bonds (distance) P-C4' energy: -62.094 flat angles C4'-P-C4' energy: -75.974 flat angles P-C4'-P energy: -49.249 tors. eta vs tors. theta energy: -101.275 Dist. restrs. and SS energy: 6.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1051.509447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.509447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.609718 (E_RNA) where: Base-Base interactions energy: -757.543 where: short stacking energy: -320.566 Base-Backbone interact. energy: -0.279 local terms energy: -300.787208 where: bonds (distance) C4'-P energy: -54.461 bonds (distance) P-C4' energy: -57.573 flat angles C4'-P-C4' energy: -54.991 flat angles P-C4'-P energy: -41.396 tors. eta vs tors. theta energy: -92.367 Dist. restrs. and SS energy: 7.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -977.068944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.068944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.938884 (E_RNA) where: Base-Base interactions energy: -666.079 where: short stacking energy: -283.120 Base-Backbone interact. energy: -2.234 local terms energy: -310.625965 where: bonds (distance) C4'-P energy: -61.161 bonds (distance) P-C4' energy: -66.571 flat angles C4'-P-C4' energy: -72.196 flat angles P-C4'-P energy: -35.719 tors. eta vs tors. theta energy: -74.979 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -947.990122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.990122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.426433 (E_RNA) where: Base-Base interactions energy: -664.074 where: short stacking energy: -271.084 Base-Backbone interact. energy: -0.954 local terms energy: -284.397922 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -59.082 flat angles C4'-P-C4' energy: -54.556 flat angles P-C4'-P energy: -47.982 tors. eta vs tors. theta energy: -78.967 Dist. restrs. and SS energy: 1.436 (S_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: 78 Temperature: 1.150000 Total energy: -934.370471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.370471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.693812 (E_RNA) where: Base-Base interactions energy: -649.747 where: short stacking energy: -262.850 Base-Backbone interact. energy: 2.874 local terms energy: -292.820992 where: bonds (distance) C4'-P energy: -58.960 bonds (distance) P-C4' energy: -59.882 flat angles C4'-P-C4' energy: -57.335 flat angles P-C4'-P energy: -48.152 tors. eta vs tors. theta energy: -68.493 Dist. restrs. and SS energy: 5.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -883.027471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.027471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.857698 (E_RNA) where: Base-Base interactions energy: -604.051 where: short stacking energy: -246.577 Base-Backbone interact. energy: 0.287 local terms energy: -281.093933 where: bonds (distance) C4'-P energy: -51.452 bonds (distance) P-C4' energy: -70.907 flat angles C4'-P-C4' energy: -50.722 flat angles P-C4'-P energy: -39.623 tors. eta vs tors. theta energy: -68.390 Dist. restrs. and SS energy: 1.830 (S_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: 78 Temperature: 1.250000 Total energy: -789.622339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.622339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.659399 (E_RNA) where: Base-Base interactions energy: -545.293 where: short stacking energy: -219.584 Base-Backbone interact. energy: -0.912 local terms energy: -250.454345 where: bonds (distance) C4'-P energy: -49.928 bonds (distance) P-C4' energy: -50.609 flat angles C4'-P-C4' energy: -52.499 flat angles P-C4'-P energy: -39.776 tors. eta vs tors. theta energy: -57.643 Dist. restrs. and SS energy: 7.037 (S_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: 78 Temperature: 1.300000 Total energy: -765.692971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.692971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.784707 (E_RNA) where: Base-Base interactions energy: -514.117 where: short stacking energy: -213.539 Base-Backbone interact. energy: -0.802 local terms energy: -253.865331 where: bonds (distance) C4'-P energy: -55.350 bonds (distance) P-C4' energy: -59.432 flat angles C4'-P-C4' energy: -64.562 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -43.537 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -762.614708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.614708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.532189 (E_RNA) where: Base-Base interactions energy: -509.233 where: short stacking energy: -200.347 Base-Backbone interact. energy: -1.077 local terms energy: -257.222063 where: bonds (distance) C4'-P energy: -57.860 bonds (distance) P-C4' energy: -56.542 flat angles C4'-P-C4' energy: -53.020 flat angles P-C4'-P energy: -32.207 tors. eta vs tors. theta energy: -57.593 Dist. restrs. and SS energy: 4.917 (S_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: 79 Temperature: 0.900000 Total energy: -1114.732116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.732116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.911432 (E_RNA) where: Base-Base interactions energy: -766.294 where: short stacking energy: -320.137 Base-Backbone interact. energy: -2.998 local terms energy: -346.619254 where: bonds (distance) C4'-P energy: -65.022 bonds (distance) P-C4' energy: -64.433 flat angles C4'-P-C4' energy: -78.022 flat angles P-C4'-P energy: -52.602 tors. eta vs tors. theta energy: -86.539 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1124.659605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.659605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.173920 (E_RNA) where: Base-Base interactions energy: -774.437 where: short stacking energy: -328.492 Base-Backbone interact. energy: -0.426 local terms energy: -356.311311 where: bonds (distance) C4'-P energy: -74.134 bonds (distance) P-C4' energy: -61.695 flat angles C4'-P-C4' energy: -67.489 flat angles P-C4'-P energy: -51.938 tors. eta vs tors. theta energy: -101.055 Dist. restrs. and SS energy: 6.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1026.436994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.436994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.537314 (E_RNA) where: Base-Base interactions energy: -729.478 where: short stacking energy: -311.310 Base-Backbone interact. energy: 2.201 local terms energy: -305.259898 where: bonds (distance) C4'-P energy: -48.227 bonds (distance) P-C4' energy: -64.444 flat angles C4'-P-C4' energy: -67.969 flat angles P-C4'-P energy: -39.855 tors. eta vs tors. theta energy: -84.765 Dist. restrs. and SS energy: 6.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -972.645277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.645277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.619984 (E_RNA) where: Base-Base interactions energy: -671.098 where: short stacking energy: -263.653 Base-Backbone interact. energy: -0.254 local terms energy: -303.267901 where: bonds (distance) C4'-P energy: -65.530 bonds (distance) P-C4' energy: -61.309 flat angles C4'-P-C4' energy: -64.275 flat angles P-C4'-P energy: -45.622 tors. eta vs tors. theta energy: -66.532 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -955.982247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.982247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.916539 (E_RNA) where: Base-Base interactions energy: -644.370 where: short stacking energy: -288.573 Base-Backbone interact. energy: -1.101 local terms energy: -312.445179 where: bonds (distance) C4'-P energy: -51.013 bonds (distance) P-C4' energy: -63.633 flat angles C4'-P-C4' energy: -69.002 flat angles P-C4'-P energy: -47.652 tors. eta vs tors. theta energy: -81.146 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -937.726033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.726033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.973794 (E_RNA) where: Base-Base interactions energy: -652.622 where: short stacking energy: -277.303 Base-Backbone interact. energy: -2.249 local terms energy: -285.102790 where: bonds (distance) C4'-P energy: -47.430 bonds (distance) P-C4' energy: -49.814 flat angles C4'-P-C4' energy: -64.364 flat angles P-C4'-P energy: -42.515 tors. eta vs tors. theta energy: -80.980 Dist. restrs. and SS energy: 2.248 (S_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: 79 Temperature: 1.200000 Total energy: -895.522581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.522581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.450169 (E_RNA) where: Base-Base interactions energy: -601.301 where: short stacking energy: -268.596 Base-Backbone interact. energy: -1.247 local terms energy: -300.901715 where: bonds (distance) C4'-P energy: -54.640 bonds (distance) P-C4' energy: -59.577 flat angles C4'-P-C4' energy: -63.207 flat angles P-C4'-P energy: -45.041 tors. eta vs tors. theta energy: -78.436 Dist. restrs. and SS energy: 7.928 (S_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: 79 Temperature: 1.250000 Total energy: -811.842047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.842047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.391416 (E_RNA) where: Base-Base interactions energy: -549.757 where: short stacking energy: -233.694 Base-Backbone interact. energy: -1.365 local terms energy: -262.269855 where: bonds (distance) C4'-P energy: -49.133 bonds (distance) P-C4' energy: -50.920 flat angles C4'-P-C4' energy: -65.189 flat angles P-C4'-P energy: -35.175 tors. eta vs tors. theta energy: -61.853 Dist. restrs. and SS energy: 1.549 (S_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: 79 Temperature: 1.300000 Total energy: -819.856532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.856532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.582281 (E_RNA) where: Base-Base interactions energy: -547.970 where: short stacking energy: -238.379 Base-Backbone interact. energy: 0.947 local terms energy: -273.559152 where: bonds (distance) C4'-P energy: -52.739 bonds (distance) P-C4' energy: -50.118 flat angles C4'-P-C4' energy: -60.340 flat angles P-C4'-P energy: -38.967 tors. eta vs tors. theta energy: -71.396 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -723.308510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.308510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.091720 (E_RNA) where: Base-Base interactions energy: -492.138 where: short stacking energy: -200.505 Base-Backbone interact. energy: -1.848 local terms energy: -230.106167 where: bonds (distance) C4'-P energy: -53.348 bonds (distance) P-C4' energy: -53.067 flat angles C4'-P-C4' energy: -56.361 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -34.294 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. 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: -1130.106277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.106277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.893972 (E_RNA) where: Base-Base interactions energy: -771.139 where: short stacking energy: -346.833 Base-Backbone interact. energy: -0.997 local terms energy: -364.758372 where: bonds (distance) C4'-P energy: -67.085 bonds (distance) P-C4' energy: -69.399 flat angles C4'-P-C4' energy: -75.674 flat angles P-C4'-P energy: -47.524 tors. eta vs tors. theta energy: -105.076 Dist. restrs. and SS energy: 6.788 (S_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: 80 Temperature: 0.950000 Total energy: -1094.812864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.812864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.888244 (E_RNA) where: Base-Base interactions energy: -762.724 where: short stacking energy: -300.266 Base-Backbone interact. energy: -1.663 local terms energy: -331.501893 where: bonds (distance) C4'-P energy: -65.860 bonds (distance) P-C4' energy: -63.086 flat angles C4'-P-C4' energy: -68.112 flat angles P-C4'-P energy: -54.763 tors. eta vs tors. theta energy: -79.681 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1014.946229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.946229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.387037 (E_RNA) where: Base-Base interactions energy: -693.446 where: short stacking energy: -283.124 Base-Backbone interact. energy: -1.393 local terms energy: -326.548171 where: bonds (distance) C4'-P energy: -64.414 bonds (distance) P-C4' energy: -67.123 flat angles C4'-P-C4' energy: -71.476 flat angles P-C4'-P energy: -49.350 tors. eta vs tors. theta energy: -74.185 Dist. restrs. and SS energy: 6.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -954.578988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.578988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.295551 (E_RNA) where: Base-Base interactions energy: -649.368 where: short stacking energy: -275.308 Base-Backbone interact. energy: -1.485 local terms energy: -306.442110 where: bonds (distance) C4'-P energy: -59.317 bonds (distance) P-C4' energy: -65.827 flat angles C4'-P-C4' energy: -64.677 flat angles P-C4'-P energy: -46.705 tors. eta vs tors. theta energy: -69.915 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -929.049710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.049710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.496469 (E_RNA) where: Base-Base interactions energy: -625.682 where: short stacking energy: -266.056 Base-Backbone interact. energy: -1.702 local terms energy: -307.112027 where: bonds (distance) C4'-P energy: -64.022 bonds (distance) P-C4' energy: -55.082 flat angles C4'-P-C4' energy: -57.473 flat angles P-C4'-P energy: -50.696 tors. eta vs tors. theta energy: -79.838 Dist. restrs. and SS energy: 5.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -913.013861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.013861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.526720 (E_RNA) where: Base-Base interactions energy: -621.475 where: short stacking energy: -255.581 Base-Backbone interact. energy: -0.793 local terms energy: -293.259496 where: bonds (distance) C4'-P energy: -57.481 bonds (distance) P-C4' energy: -64.511 flat angles C4'-P-C4' energy: -63.325 flat angles P-C4'-P energy: -39.272 tors. eta vs tors. theta energy: -68.670 Dist. restrs. and SS energy: 2.513 (S_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: 80 Temperature: 1.200000 Total energy: -890.266473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.266473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.424314 (E_RNA) where: Base-Base interactions energy: -612.503 where: short stacking energy: -254.007 Base-Backbone interact. energy: 0.626 local terms energy: -284.547905 where: bonds (distance) C4'-P energy: -52.018 bonds (distance) P-C4' energy: -64.931 flat angles C4'-P-C4' energy: -66.204 flat angles P-C4'-P energy: -37.631 tors. eta vs tors. theta energy: -63.763 Dist. restrs. and SS energy: 6.158 (S_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: 80 Temperature: 1.250000 Total energy: -832.589512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.589512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.397579 (E_RNA) where: Base-Base interactions energy: -560.433 where: short stacking energy: -233.268 Base-Backbone interact. energy: -0.463 local terms energy: -272.501499 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -47.301 flat angles C4'-P-C4' energy: -60.594 flat angles P-C4'-P energy: -43.128 tors. eta vs tors. theta energy: -74.499 Dist. restrs. and SS energy: 0.808 (S_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: 80 Temperature: 1.300000 Total energy: -819.539243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.539243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.382786 (E_RNA) where: Base-Base interactions energy: -547.687 where: short stacking energy: -233.693 Base-Backbone interact. energy: -0.003 local terms energy: -274.693504 where: bonds (distance) C4'-P energy: -41.845 bonds (distance) P-C4' energy: -47.501 flat angles C4'-P-C4' energy: -70.044 flat angles P-C4'-P energy: -42.663 tors. eta vs tors. theta energy: -72.641 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -746.520235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.520235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.165162 (E_RNA) where: Base-Base interactions energy: -494.678 where: short stacking energy: -216.494 Base-Backbone interact. energy: -1.419 local terms energy: -254.068116 where: bonds (distance) C4'-P energy: -48.376 bonds (distance) P-C4' energy: -56.045 flat angles C4'-P-C4' energy: -56.712 flat angles P-C4'-P energy: -41.210 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. 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: -1128.670511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.670511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.608215 (E_RNA) where: Base-Base interactions energy: -788.253 where: short stacking energy: -319.830 Base-Backbone interact. energy: -1.557 local terms energy: -345.798804 where: bonds (distance) C4'-P energy: -64.078 bonds (distance) P-C4' energy: -62.736 flat angles C4'-P-C4' energy: -76.841 flat angles P-C4'-P energy: -51.695 tors. eta vs tors. theta energy: -90.449 Dist. restrs. and SS energy: 6.938 (S_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: 81 Temperature: 0.950000 Total energy: -1119.694826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.694826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.795934 (E_RNA) where: Base-Base interactions energy: -784.443 where: short stacking energy: -311.382 Base-Backbone interact. energy: 0.964 local terms energy: -336.317278 where: bonds (distance) C4'-P energy: -68.274 bonds (distance) P-C4' energy: -68.185 flat angles C4'-P-C4' energy: -66.404 flat angles P-C4'-P energy: -53.195 tors. eta vs tors. theta energy: -80.258 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1035.372641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.372641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.670662 (E_RNA) where: Base-Base interactions energy: -733.510 where: short stacking energy: -294.425 Base-Backbone interact. energy: -1.351 local terms energy: -306.809809 where: bonds (distance) C4'-P energy: -54.686 bonds (distance) P-C4' energy: -63.766 flat angles C4'-P-C4' energy: -69.219 flat angles P-C4'-P energy: -40.891 tors. eta vs tors. theta energy: -78.248 Dist. restrs. and SS energy: 6.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -954.164738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.164738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.442288 (E_RNA) where: Base-Base interactions energy: -647.250 where: short stacking energy: -277.798 Base-Backbone interact. energy: -0.188 local terms energy: -312.004279 where: bonds (distance) C4'-P energy: -55.751 bonds (distance) P-C4' energy: -59.202 flat angles C4'-P-C4' energy: -72.239 flat angles P-C4'-P energy: -44.502 tors. eta vs tors. theta energy: -80.310 Dist. restrs. and SS energy: 5.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -939.660834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.660834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.522477 (E_RNA) where: Base-Base interactions energy: -656.364 where: short stacking energy: -290.545 Base-Backbone interact. energy: 0.566 local terms energy: -290.725060 where: bonds (distance) C4'-P energy: -51.519 bonds (distance) P-C4' energy: -55.002 flat angles C4'-P-C4' energy: -66.408 flat angles P-C4'-P energy: -35.854 tors. eta vs tors. theta energy: -81.942 Dist. restrs. and SS energy: 6.862 (S_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: 81 Temperature: 1.150000 Total energy: -896.570990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.570990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.551157 (E_RNA) where: Base-Base interactions energy: -594.759 where: short stacking energy: -265.537 Base-Backbone interact. energy: -0.623 local terms energy: -308.168831 where: bonds (distance) C4'-P energy: -49.230 bonds (distance) P-C4' energy: -66.626 flat angles C4'-P-C4' energy: -63.889 flat angles P-C4'-P energy: -48.023 tors. eta vs tors. theta energy: -80.401 Dist. restrs. and SS energy: 6.980 (S_DIST_RNA) chem. 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: -886.344024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.344024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.577731 (E_RNA) where: Base-Base interactions energy: -608.619 where: short stacking energy: -252.900 Base-Backbone interact. energy: -0.568 local terms energy: -279.390794 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -52.700 flat angles C4'-P-C4' energy: -66.743 flat angles P-C4'-P energy: -48.330 tors. eta vs tors. theta energy: -70.190 Dist. restrs. and SS energy: 2.234 (S_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: 81 Temperature: 1.250000 Total energy: -841.250056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.250056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.834461 (E_RNA) where: Base-Base interactions energy: -591.046 where: short stacking energy: -238.296 Base-Backbone interact. energy: -0.906 local terms energy: -249.882998 where: bonds (distance) C4'-P energy: -52.090 bonds (distance) P-C4' energy: -50.992 flat angles C4'-P-C4' energy: -60.110 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -61.592 Dist. restrs. and SS energy: 0.584 (S_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: 81 Temperature: 1.300000 Total energy: -805.911237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.911237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.187902 (E_RNA) where: Base-Base interactions energy: -558.179 where: short stacking energy: -231.216 Base-Backbone interact. energy: 1.525 local terms energy: -252.534196 where: bonds (distance) C4'-P energy: -52.789 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -53.849 flat angles P-C4'-P energy: -39.927 tors. eta vs tors. theta energy: -63.798 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -761.417195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.417195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.788236 (E_RNA) where: Base-Base interactions energy: -519.629 where: short stacking energy: -226.005 Base-Backbone interact. energy: -0.774 local terms energy: -247.384840 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -52.148 flat angles P-C4'-P energy: -37.152 tors. eta vs tors. theta energy: -66.666 Dist. restrs. and SS energy: 6.371 (S_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: 82 Temperature: 0.900000 Total energy: -1124.327042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.327042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.716231 (E_RNA) where: Base-Base interactions energy: -787.756 where: short stacking energy: -302.190 Base-Backbone interact. energy: -1.327 local terms energy: -335.633681 where: bonds (distance) C4'-P energy: -59.437 bonds (distance) P-C4' energy: -68.936 flat angles C4'-P-C4' energy: -76.529 flat angles P-C4'-P energy: -47.632 tors. eta vs tors. theta energy: -83.101 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1091.229820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.229820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.296576 (E_RNA) where: Base-Base interactions energy: -748.789 where: short stacking energy: -322.981 Base-Backbone interact. energy: -0.686 local terms energy: -347.820942 where: bonds (distance) C4'-P energy: -56.686 bonds (distance) P-C4' energy: -67.897 flat angles C4'-P-C4' energy: -74.917 flat angles P-C4'-P energy: -53.028 tors. eta vs tors. theta energy: -95.292 Dist. restrs. and SS energy: 6.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1032.836815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.836815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.242863 (E_RNA) where: Base-Base interactions energy: -703.455 where: short stacking energy: -308.093 Base-Backbone interact. energy: -0.903 local terms energy: -333.885105 where: bonds (distance) C4'-P energy: -64.448 bonds (distance) P-C4' energy: -56.181 flat angles C4'-P-C4' energy: -70.657 flat angles P-C4'-P energy: -55.641 tors. eta vs tors. theta energy: -86.958 Dist. restrs. and SS energy: 5.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -979.541666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.541666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.442216 (E_RNA) where: Base-Base interactions energy: -657.483 where: short stacking energy: -274.053 Base-Backbone interact. energy: -1.224 local terms energy: -324.735291 where: bonds (distance) C4'-P energy: -54.896 bonds (distance) P-C4' energy: -57.834 flat angles C4'-P-C4' energy: -70.839 flat angles P-C4'-P energy: -56.591 tors. eta vs tors. theta energy: -84.575 Dist. restrs. and SS energy: 3.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -941.764857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.764857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.219909 (E_RNA) where: Base-Base interactions energy: -646.312 where: short stacking energy: -263.244 Base-Backbone interact. energy: -0.015 local terms energy: -301.892702 where: bonds (distance) C4'-P energy: -60.881 bonds (distance) P-C4' energy: -62.287 flat angles C4'-P-C4' energy: -61.023 flat angles P-C4'-P energy: -44.635 tors. eta vs tors. theta energy: -73.066 Dist. restrs. and SS energy: 6.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -916.564944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.564944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.582983 (E_RNA) where: Base-Base interactions energy: -614.882 where: short stacking energy: -270.014 Base-Backbone interact. energy: -2.330 local terms energy: -305.370670 where: bonds (distance) C4'-P energy: -61.750 bonds (distance) P-C4' energy: -60.961 flat angles C4'-P-C4' energy: -62.569 flat angles P-C4'-P energy: -42.188 tors. eta vs tors. theta energy: -77.903 Dist. restrs. and SS energy: 6.018 (S_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: 82 Temperature: 1.200000 Total energy: -844.106930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.106930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.045223 (E_RNA) where: Base-Base interactions energy: -569.111 where: short stacking energy: -261.530 Base-Backbone interact. energy: -0.780 local terms energy: -278.154229 where: bonds (distance) C4'-P energy: -51.748 bonds (distance) P-C4' energy: -49.970 flat angles C4'-P-C4' energy: -69.421 flat angles P-C4'-P energy: -37.380 tors. eta vs tors. theta energy: -69.636 Dist. restrs. and SS energy: 3.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -846.687457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.687457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.909233 (E_RNA) where: Base-Base interactions energy: -563.873 where: short stacking energy: -231.089 Base-Backbone interact. energy: -1.968 local terms energy: -283.068711 where: bonds (distance) C4'-P energy: -43.596 bonds (distance) P-C4' energy: -64.771 flat angles C4'-P-C4' energy: -57.737 flat angles P-C4'-P energy: -51.342 tors. eta vs tors. theta energy: -65.622 Dist. restrs. and SS energy: 2.222 (S_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: 82 Temperature: 1.300000 Total energy: -819.409357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.409357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.493139 (E_RNA) where: Base-Base interactions energy: -579.027 where: short stacking energy: -213.558 Base-Backbone interact. energy: -1.137 local terms energy: -242.329312 where: bonds (distance) C4'-P energy: -53.562 bonds (distance) P-C4' energy: -47.591 flat angles C4'-P-C4' energy: -53.810 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -57.191 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -734.941469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.941469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.022722 (E_RNA) where: Base-Base interactions energy: -512.830 where: short stacking energy: -205.494 Base-Backbone interact. energy: -0.358 local terms energy: -223.834723 where: bonds (distance) C4'-P energy: -53.961 bonds (distance) P-C4' energy: -53.064 flat angles C4'-P-C4' energy: -44.953 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 2.081 (S_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: 83 Temperature: 0.900000 Total energy: -1128.678226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.678226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.129321 (E_RNA) where: Base-Base interactions energy: -777.770 where: short stacking energy: -306.953 Base-Backbone interact. energy: -1.123 local terms energy: -350.236496 where: bonds (distance) C4'-P energy: -73.437 bonds (distance) P-C4' energy: -62.021 flat angles C4'-P-C4' energy: -68.936 flat angles P-C4'-P energy: -57.814 tors. eta vs tors. theta energy: -88.029 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1101.176027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.176027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.655976 (E_RNA) where: Base-Base interactions energy: -773.173 where: short stacking energy: -325.617 Base-Backbone interact. energy: -0.970 local terms energy: -334.512494 where: bonds (distance) C4'-P energy: -57.440 bonds (distance) P-C4' energy: -55.401 flat angles C4'-P-C4' energy: -76.112 flat angles P-C4'-P energy: -52.003 tors. eta vs tors. theta energy: -93.556 Dist. restrs. and SS energy: 7.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1056.028381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.028381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.794920 (E_RNA) where: Base-Base interactions energy: -731.612 where: short stacking energy: -317.982 Base-Backbone interact. energy: -0.260 local terms energy: -329.922837 where: bonds (distance) C4'-P energy: -59.487 bonds (distance) P-C4' energy: -62.090 flat angles C4'-P-C4' energy: -70.443 flat angles P-C4'-P energy: -48.077 tors. eta vs tors. theta energy: -89.826 Dist. restrs. and SS energy: 5.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -948.641634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.641634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.900725 (E_RNA) where: Base-Base interactions energy: -637.520 where: short stacking energy: -285.653 Base-Backbone interact. energy: -1.188 local terms energy: -314.192844 where: bonds (distance) C4'-P energy: -61.109 bonds (distance) P-C4' energy: -61.000 flat angles C4'-P-C4' energy: -63.776 flat angles P-C4'-P energy: -44.907 tors. eta vs tors. theta energy: -83.401 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -936.938010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.938010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.123967 (E_RNA) where: Base-Base interactions energy: -643.386 where: short stacking energy: -265.088 Base-Backbone interact. energy: -3.296 local terms energy: -296.441835 where: bonds (distance) C4'-P energy: -52.161 bonds (distance) P-C4' energy: -67.558 flat angles C4'-P-C4' energy: -58.615 flat angles P-C4'-P energy: -41.993 tors. eta vs tors. theta energy: -76.116 Dist. restrs. and SS energy: 6.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -914.742222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.742222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.902347 (E_RNA) where: Base-Base interactions energy: -641.809 where: short stacking energy: -267.923 Base-Backbone interact. energy: 0.422 local terms energy: -281.515687 where: bonds (distance) C4'-P energy: -54.313 bonds (distance) P-C4' energy: -47.908 flat angles C4'-P-C4' energy: -60.883 flat angles P-C4'-P energy: -47.545 tors. eta vs tors. theta energy: -70.867 Dist. restrs. and SS energy: 8.160 (S_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: 83 Temperature: 1.200000 Total energy: -847.460116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.460116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.924811 (E_RNA) where: Base-Base interactions energy: -569.706 where: short stacking energy: -241.722 Base-Backbone interact. energy: -1.043 local terms energy: -277.175679 where: bonds (distance) C4'-P energy: -51.495 bonds (distance) P-C4' energy: -51.736 flat angles C4'-P-C4' energy: -66.917 flat angles P-C4'-P energy: -44.754 tors. eta vs tors. theta energy: -62.272 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -870.362597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.362597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.382341 (E_RNA) where: Base-Base interactions energy: -609.443 where: short stacking energy: -243.065 Base-Backbone interact. energy: -0.815 local terms energy: -267.124684 where: bonds (distance) C4'-P energy: -51.262 bonds (distance) P-C4' energy: -55.401 flat angles C4'-P-C4' energy: -64.000 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -70.078 Dist. restrs. and SS energy: 7.020 (S_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: 83 Temperature: 1.300000 Total energy: -815.675875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.675875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.953358 (E_RNA) where: Base-Base interactions energy: -562.163 where: short stacking energy: -238.464 Base-Backbone interact. energy: -1.816 local terms energy: -257.974319 where: bonds (distance) C4'-P energy: -52.073 bonds (distance) P-C4' energy: -58.152 flat angles C4'-P-C4' energy: -56.101 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -53.592 Dist. restrs. and SS energy: 6.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -712.175376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.175376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.926762 (E_RNA) where: Base-Base interactions energy: -497.338 where: short stacking energy: -196.555 Base-Backbone interact. energy: -0.919 local terms energy: -214.669863 where: bonds (distance) C4'-P energy: -50.781 bonds (distance) P-C4' energy: -32.963 flat angles C4'-P-C4' energy: -51.306 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -45.930 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. 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: -1121.398383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.398383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.725621 (E_RNA) where: Base-Base interactions energy: -766.659 where: short stacking energy: -351.239 Base-Backbone interact. energy: 0.839 local terms energy: -360.905827 where: bonds (distance) C4'-P energy: -57.330 bonds (distance) P-C4' energy: -70.383 flat angles C4'-P-C4' energy: -74.987 flat angles P-C4'-P energy: -52.422 tors. eta vs tors. theta energy: -105.784 Dist. restrs. and SS energy: 5.327 (S_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: 84 Temperature: 0.950000 Total energy: -1111.509572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.509572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.049608 (E_RNA) where: Base-Base interactions energy: -772.013 where: short stacking energy: -306.826 Base-Backbone interact. energy: -2.235 local terms energy: -337.800845 where: bonds (distance) C4'-P energy: -69.530 bonds (distance) P-C4' energy: -64.195 flat angles C4'-P-C4' energy: -67.254 flat angles P-C4'-P energy: -47.457 tors. eta vs tors. theta energy: -89.365 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1048.629519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.629519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.178215 (E_RNA) where: Base-Base interactions energy: -726.276 where: short stacking energy: -310.443 Base-Backbone interact. energy: -0.653 local terms energy: -327.248908 where: bonds (distance) C4'-P energy: -64.646 bonds (distance) P-C4' energy: -59.723 flat angles C4'-P-C4' energy: -63.191 flat angles P-C4'-P energy: -52.857 tors. eta vs tors. theta energy: -86.831 Dist. restrs. and SS energy: 5.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -963.139494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.139494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.097705 (E_RNA) where: Base-Base interactions energy: -665.975 where: short stacking energy: -291.904 Base-Backbone interact. energy: -1.161 local terms energy: -300.961295 where: bonds (distance) C4'-P energy: -58.963 bonds (distance) P-C4' energy: -52.711 flat angles C4'-P-C4' energy: -62.227 flat angles P-C4'-P energy: -49.420 tors. eta vs tors. theta energy: -77.640 Dist. restrs. and SS energy: 4.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -951.620428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.620428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.847144 (E_RNA) where: Base-Base interactions energy: -641.523 where: short stacking energy: -276.566 Base-Backbone interact. energy: 1.410 local terms energy: -318.734034 where: bonds (distance) C4'-P energy: -56.682 bonds (distance) P-C4' energy: -71.905 flat angles C4'-P-C4' energy: -73.458 flat angles P-C4'-P energy: -43.824 tors. eta vs tors. theta energy: -72.864 Dist. restrs. and SS energy: 7.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -961.549228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.549228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.542367 (E_RNA) where: Base-Base interactions energy: -663.934 where: short stacking energy: -271.201 Base-Backbone interact. energy: -2.120 local terms energy: -302.489096 where: bonds (distance) C4'-P energy: -60.286 bonds (distance) P-C4' energy: -68.014 flat angles C4'-P-C4' energy: -56.919 flat angles P-C4'-P energy: -41.978 tors. eta vs tors. theta energy: -75.293 Dist. restrs. and SS energy: 6.993 (S_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: 84 Temperature: 1.200000 Total energy: -873.290100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.290100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.040790 (E_RNA) where: Base-Base interactions energy: -591.549 where: short stacking energy: -255.916 Base-Backbone interact. energy: 0.130 local terms energy: -285.622085 where: bonds (distance) C4'-P energy: -43.414 bonds (distance) P-C4' energy: -60.943 flat angles C4'-P-C4' energy: -58.996 flat angles P-C4'-P energy: -46.661 tors. eta vs tors. theta energy: -75.609 Dist. restrs. and SS energy: 3.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -857.642181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.642181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.664696 (E_RNA) where: Base-Base interactions energy: -582.986 where: short stacking energy: -242.336 Base-Backbone interact. energy: -1.145 local terms energy: -279.534287 where: bonds (distance) C4'-P energy: -45.317 bonds (distance) P-C4' energy: -51.932 flat angles C4'-P-C4' energy: -65.276 flat angles P-C4'-P energy: -47.909 tors. eta vs tors. theta energy: -69.100 Dist. restrs. and SS energy: 6.023 (S_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: 84 Temperature: 1.300000 Total energy: -820.228872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.228872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.226726 (E_RNA) where: Base-Base interactions energy: -573.141 where: short stacking energy: -234.229 Base-Backbone interact. energy: 0.032 local terms energy: -253.117340 where: bonds (distance) C4'-P energy: -43.474 bonds (distance) P-C4' energy: -51.696 flat angles C4'-P-C4' energy: -58.189 flat angles P-C4'-P energy: -39.460 tors. eta vs tors. theta energy: -60.299 Dist. restrs. and SS energy: 5.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -734.194889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.194889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.316425 (E_RNA) where: Base-Base interactions energy: -477.475 where: short stacking energy: -202.353 Base-Backbone interact. energy: -0.758 local terms energy: -257.082506 where: bonds (distance) C4'-P energy: -56.988 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -58.036 flat angles P-C4'-P energy: -43.059 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. 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: -1116.761624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.761624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.609506 (E_RNA) where: Base-Base interactions energy: -769.319 where: short stacking energy: -346.315 Base-Backbone interact. energy: -0.291 local terms energy: -352.999619 where: bonds (distance) C4'-P energy: -61.801 bonds (distance) P-C4' energy: -61.360 flat angles C4'-P-C4' energy: -75.706 flat angles P-C4'-P energy: -48.460 tors. eta vs tors. theta energy: -105.673 Dist. restrs. and SS energy: 5.848 (S_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: 85 Temperature: 0.950000 Total energy: -1127.442605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.442605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.637957 (E_RNA) where: Base-Base interactions energy: -802.756 where: short stacking energy: -311.051 Base-Backbone interact. energy: -1.261 local terms energy: -323.621329 where: bonds (distance) C4'-P energy: -55.954 bonds (distance) P-C4' energy: -65.300 flat angles C4'-P-C4' energy: -71.523 flat angles P-C4'-P energy: -41.766 tors. eta vs tors. theta energy: -89.078 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1049.228785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.228785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.755096 (E_RNA) where: Base-Base interactions energy: -724.408 where: short stacking energy: -307.810 Base-Backbone interact. energy: -0.984 local terms energy: -330.362763 where: bonds (distance) C4'-P energy: -50.985 bonds (distance) P-C4' energy: -66.200 flat angles C4'-P-C4' energy: -75.347 flat angles P-C4'-P energy: -49.456 tors. eta vs tors. theta energy: -88.375 Dist. restrs. and SS energy: 6.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -958.512021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.512021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.439454 (E_RNA) where: Base-Base interactions energy: -653.165 where: short stacking energy: -298.137 Base-Backbone interact. energy: -1.473 local terms energy: -308.801042 where: bonds (distance) C4'-P energy: -60.636 bonds (distance) P-C4' energy: -55.670 flat angles C4'-P-C4' energy: -62.104 flat angles P-C4'-P energy: -42.105 tors. eta vs tors. theta energy: -88.285 Dist. restrs. and SS energy: 4.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -917.815301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.815301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.925964 (E_RNA) where: Base-Base interactions energy: -638.149 where: short stacking energy: -282.932 Base-Backbone interact. energy: 0.002 local terms energy: -285.779475 where: bonds (distance) C4'-P energy: -44.240 bonds (distance) P-C4' energy: -56.987 flat angles C4'-P-C4' energy: -57.423 flat angles P-C4'-P energy: -45.871 tors. eta vs tors. theta energy: -81.259 Dist. restrs. and SS energy: 6.111 (S_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: 85 Temperature: 1.150000 Total energy: -961.208324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.208324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.654466 (E_RNA) where: Base-Base interactions energy: -653.796 where: short stacking energy: -280.186 Base-Backbone interact. energy: -2.203 local terms energy: -312.655949 where: bonds (distance) C4'-P energy: -57.808 bonds (distance) P-C4' energy: -67.116 flat angles C4'-P-C4' energy: -62.330 flat angles P-C4'-P energy: -43.177 tors. eta vs tors. theta energy: -82.224 Dist. restrs. and SS energy: 7.446 (S_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: 85 Temperature: 1.200000 Total energy: -879.326752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.326752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.105919 (E_RNA) where: Base-Base interactions energy: -612.545 where: short stacking energy: -255.044 Base-Backbone interact. energy: 0.278 local terms energy: -270.838426 where: bonds (distance) C4'-P energy: -49.147 bonds (distance) P-C4' energy: -48.152 flat angles C4'-P-C4' energy: -63.237 flat angles P-C4'-P energy: -44.629 tors. eta vs tors. theta energy: -65.673 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -863.549020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.549020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.885044 (E_RNA) where: Base-Base interactions energy: -591.465 where: short stacking energy: -236.992 Base-Backbone interact. energy: -1.015 local terms energy: -273.404431 where: bonds (distance) C4'-P energy: -43.962 bonds (distance) P-C4' energy: -62.634 flat angles C4'-P-C4' energy: -61.515 flat angles P-C4'-P energy: -42.935 tors. eta vs tors. theta energy: -62.358 Dist. restrs. and SS energy: 2.336 (S_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: 85 Temperature: 1.300000 Total energy: -774.997711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.997711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.649317 (E_RNA) where: Base-Base interactions energy: -514.696 where: short stacking energy: -213.063 Base-Backbone interact. energy: -0.876 local terms energy: -268.076859 where: bonds (distance) C4'-P energy: -57.562 bonds (distance) P-C4' energy: -53.068 flat angles C4'-P-C4' energy: -62.234 flat angles P-C4'-P energy: -38.654 tors. eta vs tors. theta energy: -56.559 Dist. restrs. and SS energy: 8.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -718.928649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.928649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.980456 (E_RNA) where: Base-Base interactions energy: -490.020 where: short stacking energy: -202.639 Base-Backbone interact. energy: 3.880 local terms energy: -235.840093 where: bonds (distance) C4'-P energy: -47.767 bonds (distance) P-C4' energy: -56.307 flat angles C4'-P-C4' energy: -56.322 flat angles P-C4'-P energy: -37.737 tors. eta vs tors. theta energy: -37.707 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. 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: -1133.211073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.211073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.169452 (E_RNA) where: Base-Base interactions energy: -792.906 where: short stacking energy: -329.788 Base-Backbone interact. energy: 0.291 local terms energy: -346.554360 where: bonds (distance) C4'-P energy: -68.428 bonds (distance) P-C4' energy: -53.182 flat angles C4'-P-C4' energy: -74.764 flat angles P-C4'-P energy: -51.222 tors. eta vs tors. theta energy: -98.959 Dist. restrs. and SS energy: 5.958 (S_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: 86 Temperature: 0.950000 Total energy: -1101.051549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.051549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.236803 (E_RNA) where: Base-Base interactions energy: -766.050 where: short stacking energy: -304.857 Base-Backbone interact. energy: -1.458 local terms energy: -333.729314 where: bonds (distance) C4'-P energy: -55.631 bonds (distance) P-C4' energy: -72.120 flat angles C4'-P-C4' energy: -71.539 flat angles P-C4'-P energy: -43.110 tors. eta vs tors. theta energy: -91.329 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1063.841931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.841931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.453111 (E_RNA) where: Base-Base interactions energy: -731.756 where: short stacking energy: -304.859 Base-Backbone interact. energy: -0.556 local terms energy: -338.141030 where: bonds (distance) C4'-P energy: -61.980 bonds (distance) P-C4' energy: -60.980 flat angles C4'-P-C4' energy: -78.723 flat angles P-C4'-P energy: -47.461 tors. eta vs tors. theta energy: -88.998 Dist. restrs. and SS energy: 6.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -971.931072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.931072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.295484 (E_RNA) where: Base-Base interactions energy: -653.839 where: short stacking energy: -293.728 Base-Backbone interact. energy: -1.037 local terms energy: -322.419732 where: bonds (distance) C4'-P energy: -51.642 bonds (distance) P-C4' energy: -61.371 flat angles C4'-P-C4' energy: -76.631 flat angles P-C4'-P energy: -51.538 tors. eta vs tors. theta energy: -81.237 Dist. restrs. and SS energy: 5.364 (S_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: 86 Temperature: 1.100000 Total energy: -1002.702799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.702799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.110691 (E_RNA) where: Base-Base interactions energy: -681.878 where: short stacking energy: -290.483 Base-Backbone interact. energy: 0.017 local terms energy: -327.248787 where: bonds (distance) C4'-P energy: -58.197 bonds (distance) P-C4' energy: -56.184 flat angles C4'-P-C4' energy: -74.589 flat angles P-C4'-P energy: -51.492 tors. eta vs tors. theta energy: -86.786 Dist. restrs. and SS energy: 6.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -917.850405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.850405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.853453 (E_RNA) where: Base-Base interactions energy: -617.708 where: short stacking energy: -274.850 Base-Backbone interact. energy: -1.041 local terms energy: -307.104460 where: bonds (distance) C4'-P energy: -59.730 bonds (distance) P-C4' energy: -63.540 flat angles C4'-P-C4' energy: -62.096 flat angles P-C4'-P energy: -46.287 tors. eta vs tors. theta energy: -75.450 Dist. restrs. and SS energy: 8.003 (S_DIST_RNA) chem. 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: -895.478869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.478869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.994368 (E_RNA) where: Base-Base interactions energy: -589.783 where: short stacking energy: -245.156 Base-Backbone interact. energy: -0.139 local terms energy: -308.071994 where: bonds (distance) C4'-P energy: -57.319 bonds (distance) P-C4' energy: -65.423 flat angles C4'-P-C4' energy: -69.160 flat angles P-C4'-P energy: -44.871 tors. eta vs tors. theta energy: -71.300 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -802.485105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.485105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.586345 (E_RNA) where: Base-Base interactions energy: -546.705 where: short stacking energy: -234.037 Base-Backbone interact. energy: -0.646 local terms energy: -259.235792 where: bonds (distance) C4'-P energy: -46.427 bonds (distance) P-C4' energy: -54.935 flat angles C4'-P-C4' energy: -59.236 flat angles P-C4'-P energy: -38.251 tors. eta vs tors. theta energy: -60.387 Dist. restrs. and SS energy: 4.101 (S_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: 86 Temperature: 1.300000 Total energy: -743.817879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.817879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.802881 (E_RNA) where: Base-Base interactions energy: -501.910 where: short stacking energy: -204.281 Base-Backbone interact. energy: -0.299 local terms energy: -249.593815 where: bonds (distance) C4'-P energy: -53.340 bonds (distance) P-C4' energy: -55.931 flat angles C4'-P-C4' energy: -56.446 flat angles P-C4'-P energy: -30.966 tors. eta vs tors. theta energy: -52.910 Dist. restrs. and SS energy: 7.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -706.793370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.793370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.074722 (E_RNA) where: Base-Base interactions energy: -462.690 where: short stacking energy: -198.973 Base-Backbone interact. energy: -0.427 local terms energy: -247.957343 where: bonds (distance) C4'-P energy: -51.993 bonds (distance) P-C4' energy: -61.114 flat angles C4'-P-C4' energy: -46.399 flat angles P-C4'-P energy: -37.002 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: 4.281 (S_DIST_RNA) chem. 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: -1129.705880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.705880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.832157 (E_RNA) where: Base-Base interactions energy: -796.206 where: short stacking energy: -329.813 Base-Backbone interact. energy: 0.382 local terms energy: -339.008559 where: bonds (distance) C4'-P energy: -56.761 bonds (distance) P-C4' energy: -59.563 flat angles C4'-P-C4' energy: -75.074 flat angles P-C4'-P energy: -51.361 tors. eta vs tors. theta energy: -96.249 Dist. restrs. and SS energy: 5.126 (S_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: 87 Temperature: 0.950000 Total energy: -1082.531422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.531422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.897794 (E_RNA) where: Base-Base interactions energy: -747.108 where: short stacking energy: -304.229 Base-Backbone interact. energy: -1.395 local terms energy: -334.394788 where: bonds (distance) C4'-P energy: -63.151 bonds (distance) P-C4' energy: -67.262 flat angles C4'-P-C4' energy: -69.794 flat angles P-C4'-P energy: -47.022 tors. eta vs tors. theta energy: -87.166 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1034.852625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.852625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.723808 (E_RNA) where: Base-Base interactions energy: -715.779 where: short stacking energy: -317.112 Base-Backbone interact. energy: -0.123 local terms energy: -325.822276 where: bonds (distance) C4'-P energy: -62.973 bonds (distance) P-C4' energy: -54.840 flat angles C4'-P-C4' energy: -67.315 flat angles P-C4'-P energy: -49.460 tors. eta vs tors. theta energy: -91.234 Dist. restrs. and SS energy: 6.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -983.042662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.042662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.778530 (E_RNA) where: Base-Base interactions energy: -660.268 where: short stacking energy: -299.815 Base-Backbone interact. energy: 0.806 local terms energy: -329.316493 where: bonds (distance) C4'-P energy: -62.604 bonds (distance) P-C4' energy: -63.018 flat angles C4'-P-C4' energy: -64.423 flat angles P-C4'-P energy: -49.472 tors. eta vs tors. theta energy: -89.799 Dist. restrs. and SS energy: 5.736 (S_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: 87 Temperature: 1.100000 Total energy: -1000.027697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.027697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.370644 (E_RNA) where: Base-Base interactions energy: -681.245 where: short stacking energy: -301.475 Base-Backbone interact. energy: 0.579 local terms energy: -324.703894 where: bonds (distance) C4'-P energy: -54.629 bonds (distance) P-C4' energy: -60.039 flat angles C4'-P-C4' energy: -79.535 flat angles P-C4'-P energy: -46.737 tors. eta vs tors. theta energy: -83.765 Dist. restrs. and SS energy: 5.343 (S_DIST_RNA) chem. 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: -902.704232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.704232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.400132 (E_RNA) where: Base-Base interactions energy: -610.070 where: short stacking energy: -252.342 Base-Backbone interact. energy: -1.637 local terms energy: -292.692681 where: bonds (distance) C4'-P energy: -51.104 bonds (distance) P-C4' energy: -64.412 flat angles C4'-P-C4' energy: -67.403 flat angles P-C4'-P energy: -43.837 tors. eta vs tors. theta energy: -65.936 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -898.136251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.136251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.302832 (E_RNA) where: Base-Base interactions energy: -629.623 where: short stacking energy: -271.600 Base-Backbone interact. energy: -2.191 local terms energy: -273.489081 where: bonds (distance) C4'-P energy: -40.830 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -64.647 flat angles P-C4'-P energy: -39.594 tors. eta vs tors. theta energy: -84.527 Dist. restrs. and SS energy: 7.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -780.728943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.728943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.920891 (E_RNA) where: Base-Base interactions energy: -517.489 where: short stacking energy: -239.039 Base-Backbone interact. energy: 0.384 local terms energy: -265.815877 where: bonds (distance) C4'-P energy: -46.699 bonds (distance) P-C4' energy: -61.595 flat angles C4'-P-C4' energy: -57.863 flat angles P-C4'-P energy: -42.274 tors. eta vs tors. theta energy: -57.384 Dist. restrs. and SS energy: 2.192 (S_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: 87 Temperature: 1.300000 Total energy: -794.284737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.284737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.515108 (E_RNA) where: Base-Base interactions energy: -516.967 where: short stacking energy: -217.186 Base-Backbone interact. energy: -1.716 local terms energy: -278.832435 where: bonds (distance) C4'-P energy: -62.263 bonds (distance) P-C4' energy: -59.119 flat angles C4'-P-C4' energy: -61.486 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -61.142 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -759.976265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.976265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.648420 (E_RNA) where: Base-Base interactions energy: -516.459 where: short stacking energy: -213.869 Base-Backbone interact. energy: -1.347 local terms energy: -243.841963 where: bonds (distance) C4'-P energy: -60.923 bonds (distance) P-C4' energy: -54.077 flat angles C4'-P-C4' energy: -56.049 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -40.912 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. 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: -1110.890249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.890249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.331082 (E_RNA) where: Base-Base interactions energy: -776.059 where: short stacking energy: -331.727 Base-Backbone interact. energy: 0.840 local terms energy: -341.112396 where: bonds (distance) C4'-P energy: -64.507 bonds (distance) P-C4' energy: -57.430 flat angles C4'-P-C4' energy: -74.002 flat angles P-C4'-P energy: -43.612 tors. eta vs tors. theta energy: -101.562 Dist. restrs. and SS energy: 5.441 (S_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: 88 Temperature: 0.950000 Total energy: -1095.514761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.514761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.819099 (E_RNA) where: Base-Base interactions energy: -768.053 where: short stacking energy: -318.509 Base-Backbone interact. energy: -2.719 local terms energy: -325.047046 where: bonds (distance) C4'-P energy: -66.373 bonds (distance) P-C4' energy: -64.419 flat angles C4'-P-C4' energy: -68.008 flat angles P-C4'-P energy: -39.244 tors. eta vs tors. theta energy: -87.002 Dist. restrs. and SS energy: 0.304 (S_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: 88 Temperature: 1.000000 Total energy: -1002.757873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.757873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.468281 (E_RNA) where: Base-Base interactions energy: -679.124 where: short stacking energy: -314.881 Base-Backbone interact. energy: -0.982 local terms energy: -330.361932 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -69.702 flat angles C4'-P-C4' energy: -66.584 flat angles P-C4'-P energy: -50.708 tors. eta vs tors. theta energy: -100.779 Dist. restrs. and SS energy: 7.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1018.579315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.579315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.900046 (E_RNA) where: Base-Base interactions energy: -688.282 where: short stacking energy: -288.037 Base-Backbone interact. energy: -0.904 local terms energy: -333.714081 where: bonds (distance) C4'-P energy: -65.462 bonds (distance) P-C4' energy: -68.168 flat angles C4'-P-C4' energy: -69.105 flat angles P-C4'-P energy: -43.926 tors. eta vs tors. theta energy: -87.053 Dist. restrs. and SS energy: 4.321 (S_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: 88 Temperature: 1.100000 Total energy: -989.280810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.280810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.527872 (E_RNA) where: Base-Base interactions energy: -672.119 where: short stacking energy: -288.713 Base-Backbone interact. energy: -1.431 local terms energy: -318.978013 where: bonds (distance) C4'-P energy: -64.579 bonds (distance) P-C4' energy: -65.731 flat angles C4'-P-C4' energy: -68.993 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -86.484 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. 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: -896.048101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.048101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.896873 (E_RNA) where: Base-Base interactions energy: -608.265 where: short stacking energy: -263.981 Base-Backbone interact. energy: 0.057 local terms energy: -292.688862 where: bonds (distance) C4'-P energy: -55.420 bonds (distance) P-C4' energy: -54.827 flat angles C4'-P-C4' energy: -64.929 flat angles P-C4'-P energy: -42.099 tors. eta vs tors. theta energy: -75.415 Dist. restrs. and SS energy: 4.849 (S_DIST_RNA) chem. 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: -898.956064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.956064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.003914 (E_RNA) where: Base-Base interactions energy: -626.925 where: short stacking energy: -249.815 Base-Backbone interact. energy: -0.334 local terms energy: -278.744044 where: bonds (distance) C4'-P energy: -57.449 bonds (distance) P-C4' energy: -52.545 flat angles C4'-P-C4' energy: -51.082 flat angles P-C4'-P energy: -45.427 tors. eta vs tors. theta energy: -72.241 Dist. restrs. and SS energy: 7.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -816.217273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.217273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.854241 (E_RNA) where: Base-Base interactions energy: -553.896 where: short stacking energy: -242.523 Base-Backbone interact. energy: -0.488 local terms energy: -267.470624 where: bonds (distance) C4'-P energy: -47.311 bonds (distance) P-C4' energy: -58.987 flat angles C4'-P-C4' energy: -67.278 flat angles P-C4'-P energy: -35.889 tors. eta vs tors. theta energy: -58.005 Dist. restrs. and SS energy: 5.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -774.116548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.116548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.419517 (E_RNA) where: Base-Base interactions energy: -534.868 where: short stacking energy: -221.196 Base-Backbone interact. energy: -0.739 local terms energy: -239.812000 where: bonds (distance) C4'-P energy: -46.922 bonds (distance) P-C4' energy: -50.642 flat angles C4'-P-C4' energy: -60.034 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -51.997 Dist. restrs. and SS energy: 1.303 (S_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: 88 Temperature: 1.350000 Total energy: -773.188067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.188067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.084977 (E_RNA) where: Base-Base interactions energy: -522.490 where: short stacking energy: -212.325 Base-Backbone interact. energy: -1.426 local terms energy: -252.168363 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -56.255 flat angles C4'-P-C4' energy: -61.981 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -60.564 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. 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: -1128.123892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.123892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.880897 (E_RNA) where: Base-Base interactions energy: -769.435 where: short stacking energy: -341.594 Base-Backbone interact. energy: -0.205 local terms energy: -366.240794 where: bonds (distance) C4'-P energy: -70.349 bonds (distance) P-C4' energy: -62.291 flat angles C4'-P-C4' energy: -70.194 flat angles P-C4'-P energy: -58.018 tors. eta vs tors. theta energy: -105.389 Dist. restrs. and SS energy: 7.757 (S_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: 89 Temperature: 0.950000 Total energy: -1088.571033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.571033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.915427 (E_RNA) where: Base-Base interactions energy: -774.733 where: short stacking energy: -305.663 Base-Backbone interact. energy: -2.767 local terms energy: -311.415012 where: bonds (distance) C4'-P energy: -56.349 bonds (distance) P-C4' energy: -60.326 flat angles C4'-P-C4' energy: -67.375 flat angles P-C4'-P energy: -44.840 tors. eta vs tors. theta energy: -82.525 Dist. restrs. and SS energy: 0.344 (S_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: 89 Temperature: 1.000000 Total energy: -1004.301420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.301420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.314137 (E_RNA) where: Base-Base interactions energy: -679.154 where: short stacking energy: -313.723 Base-Backbone interact. energy: 0.108 local terms energy: -332.268033 where: bonds (distance) C4'-P energy: -64.968 bonds (distance) P-C4' energy: -56.693 flat angles C4'-P-C4' energy: -66.653 flat angles P-C4'-P energy: -50.200 tors. eta vs tors. theta energy: -93.755 Dist. restrs. and SS energy: 7.013 (S_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: 89 Temperature: 1.050000 Total energy: -1051.698759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.698759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.327373 (E_RNA) where: Base-Base interactions energy: -717.355 where: short stacking energy: -295.070 Base-Backbone interact. energy: 0.145 local terms energy: -336.117592 where: bonds (distance) C4'-P energy: -59.787 bonds (distance) P-C4' energy: -66.079 flat angles C4'-P-C4' energy: -72.085 flat angles P-C4'-P energy: -50.008 tors. eta vs tors. theta energy: -88.159 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -991.560199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.560199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.134235 (E_RNA) where: Base-Base interactions energy: -676.733 where: short stacking energy: -271.472 Base-Backbone interact. energy: -1.582 local terms energy: -320.819157 where: bonds (distance) C4'-P energy: -57.243 bonds (distance) P-C4' energy: -60.680 flat angles C4'-P-C4' energy: -70.652 flat angles P-C4'-P energy: -50.090 tors. eta vs tors. theta energy: -82.153 Dist. restrs. and SS energy: 7.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -922.068820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.068820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.586887 (E_RNA) where: Base-Base interactions energy: -645.241 where: short stacking energy: -254.036 Base-Backbone interact. energy: -1.500 local terms energy: -281.845373 where: bonds (distance) C4'-P energy: -62.019 bonds (distance) P-C4' energy: -52.647 flat angles C4'-P-C4' energy: -65.591 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -67.897 Dist. restrs. and SS energy: 6.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -910.572997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.572997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.269367 (E_RNA) where: Base-Base interactions energy: -625.380 where: short stacking energy: -264.781 Base-Backbone interact. energy: 2.183 local terms energy: -291.072546 where: bonds (distance) C4'-P energy: -52.509 bonds (distance) P-C4' energy: -58.364 flat angles C4'-P-C4' energy: -64.161 flat angles P-C4'-P energy: -34.840 tors. eta vs tors. theta energy: -81.198 Dist. restrs. and SS energy: 3.696 (S_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: 89 Temperature: 1.250000 Total energy: -831.339261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.339261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.389329 (E_RNA) where: Base-Base interactions energy: -560.319 where: short stacking energy: -238.005 Base-Backbone interact. energy: -0.056 local terms energy: -274.014270 where: bonds (distance) C4'-P energy: -53.101 bonds (distance) P-C4' energy: -56.309 flat angles C4'-P-C4' energy: -58.581 flat angles P-C4'-P energy: -40.735 tors. eta vs tors. theta energy: -65.288 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -785.213526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.213526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.868554 (E_RNA) where: Base-Base interactions energy: -531.626 where: short stacking energy: -229.969 Base-Backbone interact. energy: -1.112 local terms energy: -255.129805 where: bonds (distance) C4'-P energy: -48.296 bonds (distance) P-C4' energy: -58.654 flat angles C4'-P-C4' energy: -54.252 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: -59.991 Dist. restrs. and SS energy: 2.655 (S_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: 89 Temperature: 1.350000 Total energy: -781.736437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.736437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.259324 (E_RNA) where: Base-Base interactions energy: -536.297 where: short stacking energy: -210.964 Base-Backbone interact. energy: 0.524 local terms energy: -246.486244 where: bonds (distance) C4'-P energy: -41.824 bonds (distance) P-C4' energy: -53.172 flat angles C4'-P-C4' energy: -60.638 flat angles P-C4'-P energy: -44.452 tors. eta vs tors. theta energy: -46.401 Dist. restrs. and SS energy: 0.523 (S_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: 90 Temperature: 0.900000 Total energy: -1123.638719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.638719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.184136 (E_RNA) where: Base-Base interactions energy: -792.350 where: short stacking energy: -317.267 Base-Backbone interact. energy: -1.186 local terms energy: -330.648440 where: bonds (distance) C4'-P energy: -62.443 bonds (distance) P-C4' energy: -70.046 flat angles C4'-P-C4' energy: -69.997 flat angles P-C4'-P energy: -46.887 tors. eta vs tors. theta energy: -81.276 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1100.856940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.856940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.369733 (E_RNA) where: Base-Base interactions energy: -770.126 where: short stacking energy: -342.294 Base-Backbone interact. energy: -0.674 local terms energy: -337.569207 where: bonds (distance) C4'-P energy: -59.060 bonds (distance) P-C4' energy: -58.663 flat angles C4'-P-C4' energy: -64.976 flat angles P-C4'-P energy: -47.004 tors. eta vs tors. theta energy: -107.866 Dist. restrs. and SS energy: 7.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1042.434135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.434135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.790628 (E_RNA) where: Base-Base interactions energy: -700.415 where: short stacking energy: -299.309 Base-Backbone interact. energy: -1.674 local terms energy: -341.702587 where: bonds (distance) C4'-P energy: -66.608 bonds (distance) P-C4' energy: -67.583 flat angles C4'-P-C4' energy: -71.474 flat angles P-C4'-P energy: -46.238 tors. eta vs tors. theta energy: -89.799 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -981.049870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.049870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.407416 (E_RNA) where: Base-Base interactions energy: -667.004 where: short stacking energy: -290.305 Base-Backbone interact. energy: 0.665 local terms energy: -321.069032 where: bonds (distance) C4'-P energy: -59.306 bonds (distance) P-C4' energy: -48.314 flat angles C4'-P-C4' energy: -73.234 flat angles P-C4'-P energy: -51.939 tors. eta vs tors. theta energy: -88.275 Dist. restrs. and SS energy: 6.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -984.537621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.537621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.106173 (E_RNA) where: Base-Base interactions energy: -684.065 where: short stacking energy: -281.414 Base-Backbone interact. energy: -1.724 local terms energy: -305.317649 where: bonds (distance) C4'-P energy: -62.471 bonds (distance) P-C4' energy: -59.411 flat angles C4'-P-C4' energy: -61.411 flat angles P-C4'-P energy: -40.766 tors. eta vs tors. theta energy: -81.258 Dist. restrs. and SS energy: 6.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -951.101467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.101467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.358887 (E_RNA) where: Base-Base interactions energy: -684.144 where: short stacking energy: -290.840 Base-Backbone interact. energy: -0.782 local terms energy: -273.432504 where: bonds (distance) C4'-P energy: -48.006 bonds (distance) P-C4' energy: -46.174 flat angles C4'-P-C4' energy: -66.553 flat angles P-C4'-P energy: -36.619 tors. eta vs tors. theta energy: -76.081 Dist. restrs. and SS energy: 7.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -911.339276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.339276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.428854 (E_RNA) where: Base-Base interactions energy: -623.328 where: short stacking energy: -269.074 Base-Backbone interact. energy: 0.658 local terms energy: -294.759114 where: bonds (distance) C4'-P energy: -55.650 bonds (distance) P-C4' energy: -57.922 flat angles C4'-P-C4' energy: -62.793 flat angles P-C4'-P energy: -38.776 tors. eta vs tors. theta energy: -79.617 Dist. restrs. and SS energy: 6.090 (S_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: 90 Temperature: 1.250000 Total energy: -823.322550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.322550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.769375 (E_RNA) where: Base-Base interactions energy: -567.561 where: short stacking energy: -254.902 Base-Backbone interact. energy: -1.771 local terms energy: -258.437203 where: bonds (distance) C4'-P energy: -47.593 bonds (distance) P-C4' energy: -50.308 flat angles C4'-P-C4' energy: -62.576 flat angles P-C4'-P energy: -36.259 tors. eta vs tors. theta energy: -61.702 Dist. restrs. and SS energy: 4.447 (S_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: 90 Temperature: 1.300000 Total energy: -777.653260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.653260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.431695 (E_RNA) where: Base-Base interactions energy: -538.860 where: short stacking energy: -229.073 Base-Backbone interact. energy: 0.951 local terms energy: -240.522541 where: bonds (distance) C4'-P energy: -43.098 bonds (distance) P-C4' energy: -47.206 flat angles C4'-P-C4' energy: -57.499 flat angles P-C4'-P energy: -38.411 tors. eta vs tors. theta energy: -54.308 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -770.333579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.333579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.437133 (E_RNA) where: Base-Base interactions energy: -528.346 where: short stacking energy: -216.661 Base-Backbone interact. energy: -1.130 local terms energy: -245.960845 where: bonds (distance) C4'-P energy: -47.687 bonds (distance) P-C4' energy: -49.770 flat angles C4'-P-C4' energy: -62.548 flat angles P-C4'-P energy: -38.800 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 5.104 (S_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: 91 Temperature: 0.900000 Total energy: -1158.768039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.768039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.197647 (E_RNA) where: Base-Base interactions energy: -821.864 where: short stacking energy: -329.278 Base-Backbone interact. energy: -1.479 local terms energy: -335.853761 where: bonds (distance) C4'-P energy: -64.870 bonds (distance) P-C4' energy: -72.423 flat angles C4'-P-C4' energy: -71.208 flat angles P-C4'-P energy: -45.914 tors. eta vs tors. theta energy: -81.438 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1100.823886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.823886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.034593 (E_RNA) where: Base-Base interactions energy: -765.903 where: short stacking energy: -338.209 Base-Backbone interact. energy: 2.007 local terms energy: -344.138050 where: bonds (distance) C4'-P energy: -45.702 bonds (distance) P-C4' energy: -68.581 flat angles C4'-P-C4' energy: -73.970 flat angles P-C4'-P energy: -52.722 tors. eta vs tors. theta energy: -103.164 Dist. restrs. and SS energy: 7.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1051.063386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.063386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.432308 (E_RNA) where: Base-Base interactions energy: -706.030 where: short stacking energy: -310.509 Base-Backbone interact. energy: -0.656 local terms energy: -345.746668 where: bonds (distance) C4'-P energy: -60.627 bonds (distance) P-C4' energy: -67.314 flat angles C4'-P-C4' energy: -64.205 flat angles P-C4'-P energy: -54.879 tors. eta vs tors. theta energy: -98.720 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1016.406622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.406622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.555711 (E_RNA) where: Base-Base interactions energy: -705.851 where: short stacking energy: -290.725 Base-Backbone interact. energy: -0.800 local terms energy: -319.905265 where: bonds (distance) C4'-P energy: -60.057 bonds (distance) P-C4' energy: -64.534 flat angles C4'-P-C4' energy: -74.890 flat angles P-C4'-P energy: -34.704 tors. eta vs tors. theta energy: -85.720 Dist. restrs. and SS energy: 10.149 (S_DIST_RNA) chem. 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: -938.519325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.519325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.041755 (E_RNA) where: Base-Base interactions energy: -647.372 where: short stacking energy: -279.845 Base-Backbone interact. energy: -1.226 local terms energy: -294.443787 where: bonds (distance) C4'-P energy: -56.535 bonds (distance) P-C4' energy: -53.943 flat angles C4'-P-C4' energy: -58.615 flat angles P-C4'-P energy: -44.434 tors. eta vs tors. theta energy: -80.916 Dist. restrs. and SS energy: 4.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -937.143254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.143254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.366621 (E_RNA) where: Base-Base interactions energy: -663.687 where: short stacking energy: -277.379 Base-Backbone interact. energy: -0.086 local terms energy: -281.593730 where: bonds (distance) C4'-P energy: -48.260 bonds (distance) P-C4' energy: -55.158 flat angles C4'-P-C4' energy: -63.455 flat angles P-C4'-P energy: -46.053 tors. eta vs tors. theta energy: -68.667 Dist. restrs. and SS energy: 8.223 (S_DIST_RNA) chem. 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: -890.406013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.406013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.764529 (E_RNA) where: Base-Base interactions energy: -609.348 where: short stacking energy: -254.871 Base-Backbone interact. energy: -0.491 local terms energy: -286.925424 where: bonds (distance) C4'-P energy: -61.421 bonds (distance) P-C4' energy: -55.861 flat angles C4'-P-C4' energy: -61.750 flat angles P-C4'-P energy: -41.195 tors. eta vs tors. theta energy: -66.698 Dist. restrs. and SS energy: 6.359 (S_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: 91 Temperature: 1.250000 Total energy: -812.617835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.617835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.505919 (E_RNA) where: Base-Base interactions energy: -541.555 where: short stacking energy: -212.743 Base-Backbone interact. energy: -0.996 local terms energy: -271.955429 where: bonds (distance) C4'-P energy: -47.225 bonds (distance) P-C4' energy: -59.267 flat angles C4'-P-C4' energy: -58.271 flat angles P-C4'-P energy: -41.241 tors. eta vs tors. theta energy: -65.952 Dist. restrs. and SS energy: 1.888 (S_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: 91 Temperature: 1.300000 Total energy: -754.331395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.331395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.780287 (E_RNA) where: Base-Base interactions energy: -502.598 where: short stacking energy: -215.237 Base-Backbone interact. energy: 0.343 local terms energy: -255.524842 where: bonds (distance) C4'-P energy: -44.461 bonds (distance) P-C4' energy: -60.984 flat angles C4'-P-C4' energy: -65.056 flat angles P-C4'-P energy: -33.239 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -776.989291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.989291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.629600 (E_RNA) where: Base-Base interactions energy: -536.004 where: short stacking energy: -211.349 Base-Backbone interact. energy: -0.600 local terms energy: -242.025806 where: bonds (distance) C4'-P energy: -52.475 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -60.796 flat angles P-C4'-P energy: -39.195 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: 1.640 (S_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: 92 Temperature: 0.900000 Total energy: -1139.563100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.563100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.648095 (E_RNA) where: Base-Base interactions energy: -798.904 where: short stacking energy: -314.816 Base-Backbone interact. energy: -1.961 local terms energy: -339.783700 where: bonds (distance) C4'-P energy: -70.357 bonds (distance) P-C4' energy: -64.362 flat angles C4'-P-C4' energy: -67.738 flat angles P-C4'-P energy: -53.162 tors. eta vs tors. theta energy: -84.166 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1099.346237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.346237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.594441 (E_RNA) where: Base-Base interactions energy: -769.305 where: short stacking energy: -326.828 Base-Backbone interact. energy: -0.403 local terms energy: -335.886529 where: bonds (distance) C4'-P energy: -54.257 bonds (distance) P-C4' energy: -54.877 flat angles C4'-P-C4' energy: -73.297 flat angles P-C4'-P energy: -57.230 tors. eta vs tors. theta energy: -96.224 Dist. restrs. and SS energy: 6.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1036.021058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.021058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.565603 (E_RNA) where: Base-Base interactions energy: -722.092 where: short stacking energy: -299.590 Base-Backbone interact. energy: -0.410 local terms energy: -316.063618 where: bonds (distance) C4'-P energy: -58.440 bonds (distance) P-C4' energy: -61.914 flat angles C4'-P-C4' energy: -66.940 flat angles P-C4'-P energy: -44.858 tors. eta vs tors. theta energy: -83.912 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -990.163224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.163224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.217423 (E_RNA) where: Base-Base interactions energy: -695.912 where: short stacking energy: -286.273 Base-Backbone interact. energy: -1.180 local terms energy: -299.125210 where: bonds (distance) C4'-P energy: -52.031 bonds (distance) P-C4' energy: -58.403 flat angles C4'-P-C4' energy: -66.075 flat angles P-C4'-P energy: -39.846 tors. eta vs tors. theta energy: -82.770 Dist. restrs. and SS energy: 6.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -960.827457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.827457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.055593 (E_RNA) where: Base-Base interactions energy: -655.090 where: short stacking energy: -259.666 Base-Backbone interact. energy: -1.690 local terms energy: -311.276147 where: bonds (distance) C4'-P energy: -50.852 bonds (distance) P-C4' energy: -61.410 flat angles C4'-P-C4' energy: -70.205 flat angles P-C4'-P energy: -49.073 tors. eta vs tors. theta energy: -79.736 Dist. restrs. and SS energy: 7.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -930.399090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.399090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.055764 (E_RNA) where: Base-Base interactions energy: -650.179 where: short stacking energy: -286.332 Base-Backbone interact. energy: -1.188 local terms energy: -281.688793 where: bonds (distance) C4'-P energy: -61.109 bonds (distance) P-C4' energy: -44.589 flat angles C4'-P-C4' energy: -63.129 flat angles P-C4'-P energy: -40.491 tors. eta vs tors. theta energy: -72.372 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. 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: -905.787023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.787023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.086534 (E_RNA) where: Base-Base interactions energy: -611.982 where: short stacking energy: -261.702 Base-Backbone interact. energy: 0.241 local terms energy: -300.345525 where: bonds (distance) C4'-P energy: -57.300 bonds (distance) P-C4' energy: -53.053 flat angles C4'-P-C4' energy: -72.707 flat angles P-C4'-P energy: -46.203 tors. eta vs tors. theta energy: -71.083 Dist. restrs. and SS energy: 6.300 (S_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: 92 Temperature: 1.250000 Total energy: -836.660420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.660420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.748808 (E_RNA) where: Base-Base interactions energy: -563.995 where: short stacking energy: -241.032 Base-Backbone interact. energy: -1.674 local terms energy: -272.079115 where: bonds (distance) C4'-P energy: -56.880 bonds (distance) P-C4' energy: -56.579 flat angles C4'-P-C4' energy: -60.294 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -64.859 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -752.258976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.258976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.480263 (E_RNA) where: Base-Base interactions energy: -510.130 where: short stacking energy: -200.289 Base-Backbone interact. energy: 0.185 local terms energy: -245.535208 where: bonds (distance) C4'-P energy: -55.012 bonds (distance) P-C4' energy: -49.137 flat angles C4'-P-C4' energy: -51.104 flat angles P-C4'-P energy: -37.542 tors. eta vs tors. theta energy: -52.739 Dist. restrs. and SS energy: 3.221 (S_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: 92 Temperature: 1.350000 Total energy: -747.700428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.700428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.284008 (E_RNA) where: Base-Base interactions energy: -500.445 where: short stacking energy: -209.088 Base-Backbone interact. energy: -2.295 local terms energy: -245.544370 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -48.396 flat angles C4'-P-C4' energy: -65.200 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -52.948 Dist. restrs. and SS energy: 0.584 (S_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: 93 Temperature: 0.900000 Total energy: -1144.452971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.452971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.582195 (E_RNA) where: Base-Base interactions energy: -800.858 where: short stacking energy: -314.934 Base-Backbone interact. energy: -2.803 local terms energy: -340.920699 where: bonds (distance) C4'-P energy: -65.921 bonds (distance) P-C4' energy: -70.302 flat angles C4'-P-C4' energy: -73.512 flat angles P-C4'-P energy: -47.499 tors. eta vs tors. theta energy: -83.686 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1096.882527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.882527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.260510 (E_RNA) where: Base-Base interactions energy: -760.806 where: short stacking energy: -324.044 Base-Backbone interact. energy: -1.134 local terms energy: -340.320613 where: bonds (distance) C4'-P energy: -52.980 bonds (distance) P-C4' energy: -63.701 flat angles C4'-P-C4' energy: -76.207 flat angles P-C4'-P energy: -49.142 tors. eta vs tors. theta energy: -98.292 Dist. restrs. and SS energy: 5.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1039.429576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.429576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.665226 (E_RNA) where: Base-Base interactions energy: -708.453 where: short stacking energy: -317.780 Base-Backbone interact. energy: 2.512 local terms energy: -334.724026 where: bonds (distance) C4'-P energy: -62.416 bonds (distance) P-C4' energy: -69.582 flat angles C4'-P-C4' energy: -70.472 flat angles P-C4'-P energy: -51.372 tors. eta vs tors. theta energy: -80.882 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1049.367717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.367717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.122764 (E_RNA) where: Base-Base interactions energy: -719.368 where: short stacking energy: -315.561 Base-Backbone interact. energy: 4.890 local terms energy: -341.644310 where: bonds (distance) C4'-P energy: -61.058 bonds (distance) P-C4' energy: -61.717 flat angles C4'-P-C4' energy: -73.346 flat angles P-C4'-P energy: -53.983 tors. eta vs tors. theta energy: -91.540 Dist. restrs. and SS energy: 6.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -950.741681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.741681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.557268 (E_RNA) where: Base-Base interactions energy: -648.467 where: short stacking energy: -290.853 Base-Backbone interact. energy: 5.840 local terms energy: -314.931030 where: bonds (distance) C4'-P energy: -51.949 bonds (distance) P-C4' energy: -62.212 flat angles C4'-P-C4' energy: -75.771 flat angles P-C4'-P energy: -44.555 tors. eta vs tors. theta energy: -80.444 Dist. restrs. and SS energy: 6.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -913.366335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.366335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.935711 (E_RNA) where: Base-Base interactions energy: -610.445 where: short stacking energy: -265.704 Base-Backbone interact. energy: -0.212 local terms energy: -306.278289 where: bonds (distance) C4'-P energy: -53.181 bonds (distance) P-C4' energy: -66.202 flat angles C4'-P-C4' energy: -58.228 flat angles P-C4'-P energy: -47.417 tors. eta vs tors. theta energy: -81.250 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -888.534951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.534951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.784248 (E_RNA) where: Base-Base interactions energy: -607.960 where: short stacking energy: -271.787 Base-Backbone interact. energy: 2.202 local terms energy: -289.026095 where: bonds (distance) C4'-P energy: -52.863 bonds (distance) P-C4' energy: -46.981 flat angles C4'-P-C4' energy: -67.304 flat angles P-C4'-P energy: -47.896 tors. eta vs tors. theta energy: -73.982 Dist. restrs. and SS energy: 6.249 (S_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: 93 Temperature: 1.250000 Total energy: -824.473456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.473456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.099275 (E_RNA) where: Base-Base interactions energy: -573.524 where: short stacking energy: -239.139 Base-Backbone interact. energy: -1.163 local terms energy: -250.411586 where: bonds (distance) C4'-P energy: -51.078 bonds (distance) P-C4' energy: -53.522 flat angles C4'-P-C4' energy: -57.289 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -57.258 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -752.761891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.761891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.250650 (E_RNA) where: Base-Base interactions energy: -499.135 where: short stacking energy: -202.252 Base-Backbone interact. energy: 1.505 local terms energy: -261.621186 where: bonds (distance) C4'-P energy: -55.146 bonds (distance) P-C4' energy: -61.280 flat angles C4'-P-C4' energy: -61.347 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -52.875 Dist. restrs. and SS energy: 6.489 (S_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: 93 Temperature: 1.350000 Total energy: -714.499773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.499773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.294295 (E_RNA) where: Base-Base interactions energy: -498.160 where: short stacking energy: -178.657 Base-Backbone interact. energy: 0.497 local terms energy: -218.631381 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -61.786 flat angles C4'-P-C4' energy: -44.265 flat angles P-C4'-P energy: -35.579 tors. eta vs tors. theta energy: -44.046 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1121.908383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.908383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.375896 (E_RNA) where: Base-Base interactions energy: -777.708 where: short stacking energy: -332.506 Base-Backbone interact. energy: -0.308 local terms energy: -350.360003 where: bonds (distance) C4'-P energy: -59.062 bonds (distance) P-C4' energy: -70.040 flat angles C4'-P-C4' energy: -69.250 flat angles P-C4'-P energy: -53.399 tors. eta vs tors. theta energy: -98.609 Dist. restrs. and SS energy: 6.468 (S_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: 94 Temperature: 0.950000 Total energy: -1106.892117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.892117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.317121 (E_RNA) where: Base-Base interactions energy: -765.603 where: short stacking energy: -305.853 Base-Backbone interact. energy: -1.927 local terms energy: -339.787221 where: bonds (distance) C4'-P energy: -55.227 bonds (distance) P-C4' energy: -70.320 flat angles C4'-P-C4' energy: -74.349 flat angles P-C4'-P energy: -54.623 tors. eta vs tors. theta energy: -85.268 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1062.703828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.703828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.635740 (E_RNA) where: Base-Base interactions energy: -740.205 where: short stacking energy: -295.734 Base-Backbone interact. energy: 0.356 local terms energy: -328.786264 where: bonds (distance) C4'-P energy: -57.251 bonds (distance) P-C4' energy: -66.928 flat angles C4'-P-C4' energy: -71.303 flat angles P-C4'-P energy: -51.566 tors. eta vs tors. theta energy: -81.738 Dist. restrs. and SS energy: 5.932 (S_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: 94 Temperature: 1.050000 Total energy: -1016.715087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.715087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.743848 (E_RNA) where: Base-Base interactions energy: -700.710 where: short stacking energy: -284.764 Base-Backbone interact. energy: -0.425 local terms energy: -317.608869 where: bonds (distance) C4'-P energy: -53.089 bonds (distance) P-C4' energy: -59.076 flat angles C4'-P-C4' energy: -74.506 flat angles P-C4'-P energy: -48.839 tors. eta vs tors. theta energy: -82.098 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -937.256636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.256636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.811995 (E_RNA) where: Base-Base interactions energy: -640.136 where: short stacking energy: -275.421 Base-Backbone interact. energy: -0.752 local terms energy: -301.924138 where: bonds (distance) C4'-P energy: -64.451 bonds (distance) P-C4' energy: -56.737 flat angles C4'-P-C4' energy: -59.652 flat angles P-C4'-P energy: -39.113 tors. eta vs tors. theta energy: -81.971 Dist. restrs. and SS energy: 5.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -905.798787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.798787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.390827 (E_RNA) where: Base-Base interactions energy: -625.700 where: short stacking energy: -265.910 Base-Backbone interact. energy: -0.572 local terms energy: -281.119123 where: bonds (distance) C4'-P energy: -41.924 bonds (distance) P-C4' energy: -57.053 flat angles C4'-P-C4' energy: -67.798 flat angles P-C4'-P energy: -43.062 tors. eta vs tors. theta energy: -71.282 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -881.551693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.551693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.782022 (E_RNA) where: Base-Base interactions energy: -613.950 where: short stacking energy: -271.648 Base-Backbone interact. energy: -0.054 local terms energy: -274.778812 where: bonds (distance) C4'-P energy: -48.148 bonds (distance) P-C4' energy: -54.173 flat angles C4'-P-C4' energy: -60.518 flat angles P-C4'-P energy: -40.950 tors. eta vs tors. theta energy: -70.991 Dist. restrs. and SS energy: 7.230 (S_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: 94 Temperature: 1.250000 Total energy: -870.146148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.146148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.579433 (E_RNA) where: Base-Base interactions energy: -564.241 where: short stacking energy: -238.663 Base-Backbone interact. energy: -2.108 local terms energy: -304.230608 where: bonds (distance) C4'-P energy: -65.186 bonds (distance) P-C4' energy: -62.380 flat angles C4'-P-C4' energy: -59.547 flat angles P-C4'-P energy: -48.659 tors. eta vs tors. theta energy: -68.459 Dist. restrs. and SS energy: 0.433 (S_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: 94 Temperature: 1.300000 Total energy: -753.593184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.593184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.498787 (E_RNA) where: Base-Base interactions energy: -512.817 where: short stacking energy: -210.857 Base-Backbone interact. energy: -0.791 local terms energy: -244.890705 where: bonds (distance) C4'-P energy: -44.620 bonds (distance) P-C4' energy: -48.842 flat angles C4'-P-C4' energy: -60.476 flat angles P-C4'-P energy: -40.181 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 4.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -740.131274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.131274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.891213 (E_RNA) where: Base-Base interactions energy: -487.718 where: short stacking energy: -199.679 Base-Backbone interact. energy: -0.180 local terms energy: -257.992816 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -60.059 flat angles C4'-P-C4' energy: -58.712 flat angles P-C4'-P energy: -38.752 tors. eta vs tors. theta energy: -57.890 Dist. restrs. and SS energy: 5.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1135.186965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.186965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.842978 (E_RNA) where: Base-Base interactions energy: -781.639 where: short stacking energy: -334.548 Base-Backbone interact. energy: -0.810 local terms energy: -359.394187 where: bonds (distance) C4'-P energy: -63.415 bonds (distance) P-C4' energy: -68.263 flat angles C4'-P-C4' energy: -69.434 flat angles P-C4'-P energy: -50.559 tors. eta vs tors. theta energy: -107.723 Dist. restrs. and SS energy: 6.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1089.878806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.878806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.203137 (E_RNA) where: Base-Base interactions energy: -754.462 where: short stacking energy: -313.868 Base-Backbone interact. energy: -1.175 local terms energy: -341.565931 where: bonds (distance) C4'-P energy: -59.553 bonds (distance) P-C4' energy: -70.684 flat angles C4'-P-C4' energy: -67.600 flat angles P-C4'-P energy: -56.268 tors. eta vs tors. theta energy: -87.460 Dist. restrs. and SS energy: 7.324 (S_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: 95 Temperature: 1.000000 Total energy: -1103.543919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.543919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.769274 (E_RNA) where: Base-Base interactions energy: -781.632 where: short stacking energy: -307.000 Base-Backbone interact. energy: -1.881 local terms energy: -320.255951 where: bonds (distance) C4'-P energy: -54.332 bonds (distance) P-C4' energy: -65.520 flat angles C4'-P-C4' energy: -73.542 flat angles P-C4'-P energy: -47.720 tors. eta vs tors. theta energy: -79.142 Dist. restrs. and SS energy: 0.225 (S_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: 95 Temperature: 1.050000 Total energy: -1056.519413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.519413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.315029 (E_RNA) where: Base-Base interactions energy: -719.338 where: short stacking energy: -296.871 Base-Backbone interact. energy: -1.158 local terms energy: -337.819066 where: bonds (distance) C4'-P energy: -68.577 bonds (distance) P-C4' energy: -63.376 flat angles C4'-P-C4' energy: -73.594 flat angles P-C4'-P energy: -42.365 tors. eta vs tors. theta energy: -89.906 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -952.834154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.834154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.908228 (E_RNA) where: Base-Base interactions energy: -655.235 where: short stacking energy: -272.745 Base-Backbone interact. energy: -0.602 local terms energy: -304.071844 where: bonds (distance) C4'-P energy: -47.293 bonds (distance) P-C4' energy: -64.952 flat angles C4'-P-C4' energy: -70.252 flat angles P-C4'-P energy: -43.568 tors. eta vs tors. theta energy: -78.006 Dist. restrs. and SS energy: 7.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -917.085314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.085314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.206337 (E_RNA) where: Base-Base interactions energy: -611.756 where: short stacking energy: -265.720 Base-Backbone interact. energy: -2.712 local terms energy: -304.738751 where: bonds (distance) C4'-P energy: -52.801 bonds (distance) P-C4' energy: -51.100 flat angles C4'-P-C4' energy: -73.722 flat angles P-C4'-P energy: -48.810 tors. eta vs tors. theta energy: -78.306 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -876.818126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.818126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.907876 (E_RNA) where: Base-Base interactions energy: -606.034 where: short stacking energy: -263.306 Base-Backbone interact. energy: -0.721 local terms energy: -275.152436 where: bonds (distance) C4'-P energy: -51.868 bonds (distance) P-C4' energy: -65.189 flat angles C4'-P-C4' energy: -51.411 flat angles P-C4'-P energy: -32.625 tors. eta vs tors. theta energy: -74.060 Dist. restrs. and SS energy: 5.090 (S_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: 95 Temperature: 1.250000 Total energy: -844.686446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.686446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.370904 (E_RNA) where: Base-Base interactions energy: -599.779 where: short stacking energy: -236.084 Base-Backbone interact. energy: 1.257 local terms energy: -246.848900 where: bonds (distance) C4'-P energy: -49.417 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -55.129 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -63.557 Dist. restrs. and SS energy: 0.684 (S_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: 95 Temperature: 1.300000 Total energy: -757.715913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.715913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.336281 (E_RNA) where: Base-Base interactions energy: -504.174 where: short stacking energy: -210.596 Base-Backbone interact. energy: 1.301 local terms energy: -257.463191 where: bonds (distance) C4'-P energy: -61.075 bonds (distance) P-C4' energy: -54.660 flat angles C4'-P-C4' energy: -57.464 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -52.271 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -712.277618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.277618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.596354 (E_RNA) where: Base-Base interactions energy: -489.353 where: short stacking energy: -202.402 Base-Backbone interact. energy: 1.090 local terms energy: -229.334048 where: bonds (distance) C4'-P energy: -50.786 bonds (distance) P-C4' energy: -39.667 flat angles C4'-P-C4' energy: -54.068 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 5.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1130.878172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.878172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.689468 (E_RNA) where: Base-Base interactions energy: -768.694 where: short stacking energy: -330.681 Base-Backbone interact. energy: -1.486 local terms energy: -368.509354 where: bonds (distance) C4'-P energy: -69.185 bonds (distance) P-C4' energy: -69.492 flat angles C4'-P-C4' energy: -75.523 flat angles P-C4'-P energy: -56.024 tors. eta vs tors. theta energy: -98.286 Dist. restrs. and SS energy: 7.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1078.072730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.072730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.356388 (E_RNA) where: Base-Base interactions energy: -743.093 where: short stacking energy: -308.060 Base-Backbone interact. energy: -1.951 local terms energy: -339.312683 where: bonds (distance) C4'-P energy: -69.074 bonds (distance) P-C4' energy: -61.530 flat angles C4'-P-C4' energy: -71.363 flat angles P-C4'-P energy: -54.870 tors. eta vs tors. theta energy: -82.476 Dist. restrs. and SS energy: 6.284 (S_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: 96 Temperature: 1.000000 Total energy: -1084.289807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.289807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.771439 (E_RNA) where: Base-Base interactions energy: -763.700 where: short stacking energy: -306.073 Base-Backbone interact. energy: -1.906 local terms energy: -319.164755 where: bonds (distance) C4'-P energy: -62.630 bonds (distance) P-C4' energy: -65.909 flat angles C4'-P-C4' energy: -61.816 flat angles P-C4'-P energy: -47.864 tors. eta vs tors. theta energy: -80.946 Dist. restrs. and SS energy: 0.482 (S_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: 96 Temperature: 1.050000 Total energy: -1025.522956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.522956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.180384 (E_RNA) where: Base-Base interactions energy: -710.985 where: short stacking energy: -287.955 Base-Backbone interact. energy: -0.665 local terms energy: -316.530245 where: bonds (distance) C4'-P energy: -63.939 bonds (distance) P-C4' energy: -65.654 flat angles C4'-P-C4' energy: -72.052 flat angles P-C4'-P energy: -37.521 tors. eta vs tors. theta energy: -77.364 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -958.705275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.705275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.332859 (E_RNA) where: Base-Base interactions energy: -649.178 where: short stacking energy: -283.163 Base-Backbone interact. energy: 0.144 local terms energy: -315.298950 where: bonds (distance) C4'-P energy: -53.343 bonds (distance) P-C4' energy: -65.187 flat angles C4'-P-C4' energy: -71.986 flat angles P-C4'-P energy: -39.078 tors. eta vs tors. theta energy: -85.704 Dist. restrs. and SS energy: 5.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -908.116020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.116020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.917225 (E_RNA) where: Base-Base interactions energy: -625.333 where: short stacking energy: -260.068 Base-Backbone interact. energy: 0.294 local terms energy: -284.877977 where: bonds (distance) C4'-P energy: -44.252 bonds (distance) P-C4' energy: -58.464 flat angles C4'-P-C4' energy: -59.904 flat angles P-C4'-P energy: -45.092 tors. eta vs tors. theta energy: -77.165 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -899.955101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.955101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.277757 (E_RNA) where: Base-Base interactions energy: -620.475 where: short stacking energy: -266.746 Base-Backbone interact. energy: 1.235 local terms energy: -286.038252 where: bonds (distance) C4'-P energy: -50.304 bonds (distance) P-C4' energy: -53.344 flat angles C4'-P-C4' energy: -59.413 flat angles P-C4'-P energy: -43.769 tors. eta vs tors. theta energy: -79.209 Dist. restrs. and SS energy: 5.323 (S_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: 96 Temperature: 1.250000 Total energy: -849.934238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.934238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.329766 (E_RNA) where: Base-Base interactions energy: -584.531 where: short stacking energy: -263.814 Base-Backbone interact. energy: -0.961 local terms energy: -265.837054 where: bonds (distance) C4'-P energy: -48.532 bonds (distance) P-C4' energy: -48.239 flat angles C4'-P-C4' energy: -55.730 flat angles P-C4'-P energy: -37.567 tors. eta vs tors. theta energy: -75.769 Dist. restrs. and SS energy: 1.396 (S_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: 96 Temperature: 1.300000 Total energy: -792.562317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.562317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.411586 (E_RNA) where: Base-Base interactions energy: -546.575 where: short stacking energy: -220.922 Base-Backbone interact. energy: 1.197 local terms energy: -249.034015 where: bonds (distance) C4'-P energy: -53.747 bonds (distance) P-C4' energy: -50.086 flat angles C4'-P-C4' energy: -54.221 flat angles P-C4'-P energy: -40.598 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -713.037663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.037663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.550283 (E_RNA) where: Base-Base interactions energy: -481.225 where: short stacking energy: -213.098 Base-Backbone interact. energy: -0.283 local terms energy: -235.042140 where: bonds (distance) C4'-P energy: -53.424 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -57.386 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -52.762 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1144.892497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.892497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.870445 (E_RNA) where: Base-Base interactions energy: -785.230 where: short stacking energy: -340.266 Base-Backbone interact. energy: -1.115 local terms energy: -364.525780 where: bonds (distance) C4'-P energy: -65.838 bonds (distance) P-C4' energy: -66.072 flat angles C4'-P-C4' energy: -76.671 flat angles P-C4'-P energy: -54.642 tors. eta vs tors. theta energy: -101.302 Dist. restrs. and SS energy: 5.978 (S_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: 97 Temperature: 0.950000 Total energy: -1102.854977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.854977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.202177 (E_RNA) where: Base-Base interactions energy: -783.106 where: short stacking energy: -311.968 Base-Backbone interact. energy: -2.512 local terms energy: -317.583836 where: bonds (distance) C4'-P energy: -63.387 bonds (distance) P-C4' energy: -57.493 flat angles C4'-P-C4' energy: -68.393 flat angles P-C4'-P energy: -42.933 tors. eta vs tors. theta energy: -85.378 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1057.271042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.271042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.218334 (E_RNA) where: Base-Base interactions energy: -721.247 where: short stacking energy: -307.295 Base-Backbone interact. energy: -0.722 local terms energy: -342.248687 where: bonds (distance) C4'-P energy: -62.218 bonds (distance) P-C4' energy: -67.531 flat angles C4'-P-C4' energy: -73.851 flat angles P-C4'-P energy: -51.037 tors. eta vs tors. theta energy: -87.611 Dist. restrs. and SS energy: 6.947 (S_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: 97 Temperature: 1.050000 Total energy: -1018.989941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.989941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.251609 (E_RNA) where: Base-Base interactions energy: -731.290 where: short stacking energy: -283.382 Base-Backbone interact. energy: 6.310 local terms energy: -295.271701 where: bonds (distance) C4'-P energy: -53.169 bonds (distance) P-C4' energy: -57.978 flat angles C4'-P-C4' energy: -61.275 flat angles P-C4'-P energy: -45.385 tors. eta vs tors. theta energy: -77.464 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -943.891935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.891935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.185027 (E_RNA) where: Base-Base interactions energy: -660.997 where: short stacking energy: -284.122 Base-Backbone interact. energy: -0.884 local terms energy: -288.303993 where: bonds (distance) C4'-P energy: -40.452 bonds (distance) P-C4' energy: -66.529 flat angles C4'-P-C4' energy: -68.841 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -78.226 Dist. restrs. and SS energy: 6.293 (S_DIST_RNA) chem. 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: -905.704506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.704506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.078333 (E_RNA) where: Base-Base interactions energy: -617.904 where: short stacking energy: -268.414 Base-Backbone interact. energy: 0.687 local terms energy: -295.862073 where: bonds (distance) C4'-P energy: -49.077 bonds (distance) P-C4' energy: -63.930 flat angles C4'-P-C4' energy: -66.970 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -82.190 Dist. restrs. and SS energy: 7.374 (S_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: 97 Temperature: 1.200000 Total energy: -876.146194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.146194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.592781 (E_RNA) where: Base-Base interactions energy: -600.127 where: short stacking energy: -256.519 Base-Backbone interact. energy: -1.130 local terms energy: -276.336186 where: bonds (distance) C4'-P energy: -61.144 bonds (distance) P-C4' energy: -40.705 flat angles C4'-P-C4' energy: -65.094 flat angles P-C4'-P energy: -40.854 tors. eta vs tors. theta energy: -68.539 Dist. restrs. and SS energy: 1.447 (S_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: 97 Temperature: 1.250000 Total energy: -796.666690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.666690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.567347 (E_RNA) where: Base-Base interactions energy: -537.825 where: short stacking energy: -226.584 Base-Backbone interact. energy: -2.113 local terms energy: -257.628971 where: bonds (distance) C4'-P energy: -48.227 bonds (distance) P-C4' energy: -55.766 flat angles C4'-P-C4' energy: -57.053 flat angles P-C4'-P energy: -47.243 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.901 (S_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: 97 Temperature: 1.300000 Total energy: -761.538757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.538757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.811342 (E_RNA) where: Base-Base interactions energy: -513.500 where: short stacking energy: -208.567 Base-Backbone interact. energy: -0.758 local terms energy: -251.553028 where: bonds (distance) C4'-P energy: -48.380 bonds (distance) P-C4' energy: -49.720 flat angles C4'-P-C4' energy: -60.728 flat angles P-C4'-P energy: -35.725 tors. eta vs tors. theta energy: -57.001 Dist. restrs. and SS energy: 4.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -743.878357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.878357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.772513 (E_RNA) where: Base-Base interactions energy: -499.582 where: short stacking energy: -197.094 Base-Backbone interact. energy: 3.102 local terms energy: -250.293285 where: bonds (distance) C4'-P energy: -52.336 bonds (distance) P-C4' energy: -57.009 flat angles C4'-P-C4' energy: -56.414 flat angles P-C4'-P energy: -41.912 tors. eta vs tors. theta energy: -42.623 Dist. restrs. and SS energy: 2.894 (S_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: 98 Temperature: 0.900000 Total energy: -1110.963694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.963694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.313520 (E_RNA) where: Base-Base interactions energy: -776.485 where: short stacking energy: -320.516 Base-Backbone interact. energy: -1.222 local terms energy: -333.606719 where: bonds (distance) C4'-P energy: -55.099 bonds (distance) P-C4' energy: -64.868 flat angles C4'-P-C4' energy: -76.051 flat angles P-C4'-P energy: -45.388 tors. eta vs tors. theta energy: -92.201 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1124.023441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.023441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.424692 (E_RNA) where: Base-Base interactions energy: -768.000 where: short stacking energy: -338.333 Base-Backbone interact. energy: -1.322 local terms energy: -360.102881 where: bonds (distance) C4'-P energy: -55.133 bonds (distance) P-C4' energy: -71.004 flat angles C4'-P-C4' energy: -70.668 flat angles P-C4'-P energy: -52.133 tors. eta vs tors. theta energy: -111.165 Dist. restrs. and SS energy: 5.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1045.931805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.931805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.707858 (E_RNA) where: Base-Base interactions energy: -727.588 where: short stacking energy: -298.170 Base-Backbone interact. energy: -0.678 local terms energy: -324.441647 where: bonds (distance) C4'-P energy: -65.363 bonds (distance) P-C4' energy: -60.989 flat angles C4'-P-C4' energy: -70.039 flat angles P-C4'-P energy: -49.784 tors. eta vs tors. theta energy: -78.267 Dist. restrs. and SS energy: 6.776 (S_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: 98 Temperature: 1.050000 Total energy: -998.176141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.176141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.180177 (E_RNA) where: Base-Base interactions energy: -679.164 where: short stacking energy: -298.959 Base-Backbone interact. energy: -0.319 local terms energy: -320.697873 where: bonds (distance) C4'-P energy: -59.590 bonds (distance) P-C4' energy: -67.144 flat angles C4'-P-C4' energy: -55.744 flat angles P-C4'-P energy: -56.246 tors. eta vs tors. theta energy: -81.974 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -960.657230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.657230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.038039 (E_RNA) where: Base-Base interactions energy: -670.618 where: short stacking energy: -277.585 Base-Backbone interact. energy: 0.361 local terms energy: -296.781050 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -63.641 flat angles C4'-P-C4' energy: -68.085 flat angles P-C4'-P energy: -43.742 tors. eta vs tors. theta energy: -75.947 Dist. restrs. and SS energy: 6.381 (S_DIST_RNA) chem. 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: -930.814347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.814347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.546716 (E_RNA) where: Base-Base interactions energy: -646.389 where: short stacking energy: -267.960 Base-Backbone interact. energy: -0.714 local terms energy: -290.443279 where: bonds (distance) C4'-P energy: -51.627 bonds (distance) P-C4' energy: -54.285 flat angles C4'-P-C4' energy: -69.080 flat angles P-C4'-P energy: -40.694 tors. eta vs tors. theta energy: -74.758 Dist. restrs. and SS energy: 6.732 (S_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: 98 Temperature: 1.200000 Total energy: -866.242367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.242367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.980868 (E_RNA) where: Base-Base interactions energy: -595.341 where: short stacking energy: -249.769 Base-Backbone interact. energy: 0.061 local terms energy: -272.700341 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -57.514 flat angles C4'-P-C4' energy: -58.918 flat angles P-C4'-P energy: -46.594 tors. eta vs tors. theta energy: -63.825 Dist. restrs. and SS energy: 1.739 (S_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: 98 Temperature: 1.250000 Total energy: -818.243074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.243074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.979750 (E_RNA) where: Base-Base interactions energy: -534.565 where: short stacking energy: -214.775 Base-Backbone interact. energy: -0.980 local terms energy: -283.434645 where: bonds (distance) C4'-P energy: -64.354 bonds (distance) P-C4' energy: -59.449 flat angles C4'-P-C4' energy: -56.735 flat angles P-C4'-P energy: -46.192 tors. eta vs tors. theta energy: -56.705 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -740.895740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.895740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.808102 (E_RNA) where: Base-Base interactions energy: -505.169 where: short stacking energy: -207.239 Base-Backbone interact. energy: -2.177 local terms energy: -235.461970 where: bonds (distance) C4'-P energy: -42.750 bonds (distance) P-C4' energy: -52.327 flat angles C4'-P-C4' energy: -63.553 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 1.912 (S_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: 98 Temperature: 1.350000 Total energy: -749.716167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.716167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.421010 (E_RNA) where: Base-Base interactions energy: -494.667 where: short stacking energy: -199.259 Base-Backbone interact. energy: -1.488 local terms energy: -255.266263 where: bonds (distance) C4'-P energy: -51.885 bonds (distance) P-C4' energy: -53.518 flat angles C4'-P-C4' energy: -53.461 flat angles P-C4'-P energy: -43.739 tors. eta vs tors. theta energy: -52.663 Dist. restrs. and SS energy: 1.705 (S_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: 99 Temperature: 0.900000 Total energy: -1135.371165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.371165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.044749 (E_RNA) where: Base-Base interactions energy: -800.285 where: short stacking energy: -310.166 Base-Backbone interact. energy: 0.153 local terms energy: -335.912924 where: bonds (distance) C4'-P energy: -63.496 bonds (distance) P-C4' energy: -67.719 flat angles C4'-P-C4' energy: -67.010 flat angles P-C4'-P energy: -46.533 tors. eta vs tors. theta energy: -91.155 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. 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: -1113.539862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.539862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.498803 (E_RNA) where: Base-Base interactions energy: -769.536 where: short stacking energy: -337.168 Base-Backbone interact. energy: 0.145 local terms energy: -350.107669 where: bonds (distance) C4'-P energy: -65.305 bonds (distance) P-C4' energy: -73.803 flat angles C4'-P-C4' energy: -64.807 flat angles P-C4'-P energy: -46.380 tors. eta vs tors. theta energy: -99.813 Dist. restrs. and SS energy: 5.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1056.306605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.306605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.892982 (E_RNA) where: Base-Base interactions energy: -748.683 where: short stacking energy: -313.095 Base-Backbone interact. energy: 3.181 local terms energy: -317.390715 where: bonds (distance) C4'-P energy: -64.081 bonds (distance) P-C4' energy: -49.054 flat angles C4'-P-C4' energy: -76.480 flat angles P-C4'-P energy: -49.253 tors. eta vs tors. theta energy: -78.522 Dist. restrs. and SS energy: 6.586 (S_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: 99 Temperature: 1.050000 Total energy: -996.516276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.516276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.301099 (E_RNA) where: Base-Base interactions energy: -700.196 where: short stacking energy: -281.433 Base-Backbone interact. energy: -1.890 local terms energy: -296.215336 where: bonds (distance) C4'-P energy: -58.574 bonds (distance) P-C4' energy: -67.129 flat angles C4'-P-C4' energy: -67.960 flat angles P-C4'-P energy: -39.669 tors. eta vs tors. theta energy: -62.883 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -955.447695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.447695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.025499 (E_RNA) where: Base-Base interactions energy: -660.742 where: short stacking energy: -281.044 Base-Backbone interact. energy: -1.781 local terms energy: -299.502522 where: bonds (distance) C4'-P energy: -48.910 bonds (distance) P-C4' energy: -63.900 flat angles C4'-P-C4' energy: -65.481 flat angles P-C4'-P energy: -44.060 tors. eta vs tors. theta energy: -77.151 Dist. restrs. and SS energy: 6.578 (S_DIST_RNA) chem. 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: -915.070046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.070046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.385553 (E_RNA) where: Base-Base interactions energy: -629.415 where: short stacking energy: -249.375 Base-Backbone interact. energy: -0.773 local terms energy: -292.197119 where: bonds (distance) C4'-P energy: -58.075 bonds (distance) P-C4' energy: -60.429 flat angles C4'-P-C4' energy: -62.336 flat angles P-C4'-P energy: -41.160 tors. eta vs tors. theta energy: -70.197 Dist. restrs. and SS energy: 7.316 (S_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: 99 Temperature: 1.200000 Total energy: -887.143371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.143371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.398128 (E_RNA) where: Base-Base interactions energy: -588.465 where: short stacking energy: -252.167 Base-Backbone interact. energy: -0.546 local terms energy: -300.386870 where: bonds (distance) C4'-P energy: -62.296 bonds (distance) P-C4' energy: -61.140 flat angles C4'-P-C4' energy: -64.079 flat angles P-C4'-P energy: -48.710 tors. eta vs tors. theta energy: -64.162 Dist. restrs. and SS energy: 2.255 (S_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: 99 Temperature: 1.250000 Total energy: -807.010318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.010318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.595791 (E_RNA) where: Base-Base interactions energy: -554.459 where: short stacking energy: -233.456 Base-Backbone interact. energy: 0.053 local terms energy: -253.189944 where: bonds (distance) C4'-P energy: -46.875 bonds (distance) P-C4' energy: -52.021 flat angles C4'-P-C4' energy: -59.104 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -64.213 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -737.974177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.974177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.076842 (E_RNA) where: Base-Base interactions energy: -517.684 where: short stacking energy: -201.980 Base-Backbone interact. energy: -2.181 local terms energy: -226.211900 where: bonds (distance) C4'-P energy: -43.411 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -57.630 flat angles P-C4'-P energy: -40.243 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: 8.103 (S_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: 99 Temperature: 1.350000 Total energy: -752.000568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.000568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.739448 (E_RNA) where: Base-Base interactions energy: -518.543 where: short stacking energy: -211.018 Base-Backbone interact. energy: 0.196 local terms energy: -234.392988 where: bonds (distance) C4'-P energy: -57.578 bonds (distance) P-C4' energy: -36.613 flat angles C4'-P-C4' energy: -52.495 flat angles P-C4'-P energy: -35.100 tors. eta vs tors. theta energy: -52.607 Dist. restrs. and SS energy: 0.739 (S_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: 100 Temperature: 0.900000 Total energy: -1120.919431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.919431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.685167 (E_RNA) where: Base-Base interactions energy: -774.079 where: short stacking energy: -315.927 Base-Backbone interact. energy: -1.285 local terms energy: -346.320692 where: bonds (distance) C4'-P energy: -73.306 bonds (distance) P-C4' energy: -58.248 flat angles C4'-P-C4' energy: -71.148 flat angles P-C4'-P energy: -55.470 tors. eta vs tors. theta energy: -88.148 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. 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: -1095.780133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.780133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.280628 (E_RNA) where: Base-Base interactions energy: -760.197 where: short stacking energy: -326.497 Base-Backbone interact. energy: -0.964 local terms energy: -341.120041 where: bonds (distance) C4'-P energy: -58.354 bonds (distance) P-C4' energy: -66.055 flat angles C4'-P-C4' energy: -69.524 flat angles P-C4'-P energy: -46.993 tors. eta vs tors. theta energy: -100.194 Dist. restrs. and SS energy: 6.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1071.199357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.199357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.082962 (E_RNA) where: Base-Base interactions energy: -749.803 where: short stacking energy: -303.564 Base-Backbone interact. energy: -1.222 local terms energy: -327.057312 where: bonds (distance) C4'-P energy: -64.621 bonds (distance) P-C4' energy: -65.973 flat angles C4'-P-C4' energy: -70.075 flat angles P-C4'-P energy: -39.501 tors. eta vs tors. theta energy: -86.887 Dist. restrs. and SS energy: 6.884 (S_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: 100 Temperature: 1.050000 Total energy: -984.242876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.242876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.827802 (E_RNA) where: Base-Base interactions energy: -676.315 where: short stacking energy: -292.057 Base-Backbone interact. energy: -1.539 local terms energy: -307.973657 where: bonds (distance) C4'-P energy: -55.270 bonds (distance) P-C4' energy: -57.754 flat angles C4'-P-C4' energy: -69.738 flat angles P-C4'-P energy: -49.541 tors. eta vs tors. theta energy: -75.670 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. 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: -969.978301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.978301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.589316 (E_RNA) where: Base-Base interactions energy: -656.909 where: short stacking energy: -284.280 Base-Backbone interact. energy: -0.119 local terms energy: -319.561376 where: bonds (distance) C4'-P energy: -58.887 bonds (distance) P-C4' energy: -58.980 flat angles C4'-P-C4' energy: -64.544 flat angles P-C4'-P energy: -44.450 tors. eta vs tors. theta energy: -92.700 Dist. restrs. and SS energy: 6.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -920.857637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.857637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.139314 (E_RNA) where: Base-Base interactions energy: -634.068 where: short stacking energy: -270.461 Base-Backbone interact. energy: 0.551 local terms energy: -294.622788 where: bonds (distance) C4'-P energy: -50.358 bonds (distance) P-C4' energy: -57.253 flat angles C4'-P-C4' energy: -73.364 flat angles P-C4'-P energy: -39.608 tors. eta vs tors. theta energy: -74.040 Dist. restrs. and SS energy: 7.282 (S_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: 100 Temperature: 1.200000 Total energy: -902.682484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.682484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.603314 (E_RNA) where: Base-Base interactions energy: -616.713 where: short stacking energy: -249.075 Base-Backbone interact. energy: 5.510 local terms energy: -293.400595 where: bonds (distance) C4'-P energy: -54.108 bonds (distance) P-C4' energy: -58.820 flat angles C4'-P-C4' energy: -70.508 flat angles P-C4'-P energy: -37.391 tors. eta vs tors. theta energy: -72.573 Dist. restrs. and SS energy: 1.921 (S_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: 100 Temperature: 1.250000 Total energy: -826.826675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.826675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.504787 (E_RNA) where: Base-Base interactions energy: -553.732 where: short stacking energy: -233.544 Base-Backbone interact. energy: -0.451 local terms energy: -275.321792 where: bonds (distance) C4'-P energy: -64.399 bonds (distance) P-C4' energy: -52.685 flat angles C4'-P-C4' energy: -64.478 flat angles P-C4'-P energy: -39.505 tors. eta vs tors. theta energy: -54.255 Dist. restrs. and SS energy: 2.678 (S_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: 100 Temperature: 1.300000 Total energy: -777.456425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.456425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.999995 (E_RNA) where: Base-Base interactions energy: -531.317 where: short stacking energy: -216.542 Base-Backbone interact. energy: -0.643 local terms energy: -246.040273 where: bonds (distance) C4'-P energy: -54.614 bonds (distance) P-C4' energy: -51.621 flat angles C4'-P-C4' energy: -56.488 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -53.168 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -721.129926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.129926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.338708 (E_RNA) where: Base-Base interactions energy: -508.569 where: short stacking energy: -207.169 Base-Backbone interact. energy: 2.533 local terms energy: -217.302637 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -58.859 flat angles C4'-P-C4' energy: -53.276 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 2.209 (S_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: 101 Temperature: 0.900000 Total energy: -1121.358142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.358142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.654614 (E_RNA) where: Base-Base interactions energy: -791.212 where: short stacking energy: -319.713 Base-Backbone interact. energy: -0.944 local terms energy: -329.499079 where: bonds (distance) C4'-P energy: -58.384 bonds (distance) P-C4' energy: -64.201 flat angles C4'-P-C4' energy: -76.525 flat angles P-C4'-P energy: -53.539 tors. eta vs tors. theta energy: -76.850 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. 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: -1082.814199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.814199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.882708 (E_RNA) where: Base-Base interactions energy: -752.783 where: short stacking energy: -314.442 Base-Backbone interact. energy: -2.658 local terms energy: -333.441968 where: bonds (distance) C4'-P energy: -57.308 bonds (distance) P-C4' energy: -66.798 flat angles C4'-P-C4' energy: -70.167 flat angles P-C4'-P energy: -47.478 tors. eta vs tors. theta energy: -91.691 Dist. restrs. and SS energy: 6.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1065.641020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.641020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.685583 (E_RNA) where: Base-Base interactions energy: -749.618 where: short stacking energy: -306.638 Base-Backbone interact. energy: -0.654 local terms energy: -322.413299 where: bonds (distance) C4'-P energy: -57.541 bonds (distance) P-C4' energy: -56.318 flat angles C4'-P-C4' energy: -64.806 flat angles P-C4'-P energy: -53.069 tors. eta vs tors. theta energy: -90.680 Dist. restrs. and SS energy: 7.045 (S_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: 101 Temperature: 1.050000 Total energy: -967.083265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.083265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.412431 (E_RNA) where: Base-Base interactions energy: -672.784 where: short stacking energy: -280.555 Base-Backbone interact. energy: 0.278 local terms energy: -296.905801 where: bonds (distance) C4'-P energy: -50.141 bonds (distance) P-C4' energy: -60.901 flat angles C4'-P-C4' energy: -66.215 flat angles P-C4'-P energy: -42.155 tors. eta vs tors. theta energy: -77.493 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. 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: -939.477937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.477937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.794362 (E_RNA) where: Base-Base interactions energy: -656.510 where: short stacking energy: -291.512 Base-Backbone interact. energy: 1.301 local terms energy: -289.584866 where: bonds (distance) C4'-P energy: -52.198 bonds (distance) P-C4' energy: -49.842 flat angles C4'-P-C4' energy: -58.772 flat angles P-C4'-P energy: -45.137 tors. eta vs tors. theta energy: -83.636 Dist. restrs. and SS energy: 5.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -898.287957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.287957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.853703 (E_RNA) where: Base-Base interactions energy: -617.085 where: short stacking energy: -261.730 Base-Backbone interact. energy: 0.138 local terms energy: -288.905807 where: bonds (distance) C4'-P energy: -59.910 bonds (distance) P-C4' energy: -56.598 flat angles C4'-P-C4' energy: -66.311 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -71.968 Dist. restrs. and SS energy: 7.566 (S_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: 101 Temperature: 1.200000 Total energy: -902.058324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.058324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.404089 (E_RNA) where: Base-Base interactions energy: -623.749 where: short stacking energy: -268.193 Base-Backbone interact. energy: 1.190 local terms energy: -280.844773 where: bonds (distance) C4'-P energy: -48.869 bonds (distance) P-C4' energy: -49.931 flat angles C4'-P-C4' energy: -67.139 flat angles P-C4'-P energy: -41.105 tors. eta vs tors. theta energy: -73.802 Dist. restrs. and SS energy: 1.346 (S_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: 101 Temperature: 1.250000 Total energy: -798.359137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.359137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.840435 (E_RNA) where: Base-Base interactions energy: -552.068 where: short stacking energy: -219.910 Base-Backbone interact. energy: -1.394 local terms energy: -245.378734 where: bonds (distance) C4'-P energy: -55.796 bonds (distance) P-C4' energy: -44.974 flat angles C4'-P-C4' energy: -66.313 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.481 (S_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: 101 Temperature: 1.300000 Total energy: -775.803300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.803300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.642904 (E_RNA) where: Base-Base interactions energy: -511.694 where: short stacking energy: -225.053 Base-Backbone interact. energy: -0.481 local terms energy: -265.468379 where: bonds (distance) C4'-P energy: -53.563 bonds (distance) P-C4' energy: -57.346 flat angles C4'-P-C4' energy: -68.739 flat angles P-C4'-P energy: -34.292 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -708.796747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.796747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.525613 (E_RNA) where: Base-Base interactions energy: -487.176 where: short stacking energy: -193.716 Base-Backbone interact. energy: -0.937 local terms energy: -224.412002 where: bonds (distance) C4'-P energy: -34.598 bonds (distance) P-C4' energy: -53.585 flat angles C4'-P-C4' energy: -59.588 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -43.801 Dist. restrs. and SS energy: 3.729 (S_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: 102 Temperature: 0.900000 Total energy: -1138.313706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.313706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.657343 (E_RNA) where: Base-Base interactions energy: -787.724 where: short stacking energy: -309.883 Base-Backbone interact. energy: -1.985 local terms energy: -348.948692 where: bonds (distance) C4'-P energy: -64.829 bonds (distance) P-C4' energy: -71.164 flat angles C4'-P-C4' energy: -73.879 flat angles P-C4'-P energy: -53.283 tors. eta vs tors. theta energy: -85.794 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. 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: -1090.167098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.167098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.002670 (E_RNA) where: Base-Base interactions energy: -750.310 where: short stacking energy: -318.441 Base-Backbone interact. energy: -0.508 local terms energy: -346.184628 where: bonds (distance) C4'-P energy: -61.260 bonds (distance) P-C4' energy: -71.930 flat angles C4'-P-C4' energy: -70.589 flat angles P-C4'-P energy: -47.318 tors. eta vs tors. theta energy: -95.087 Dist. restrs. and SS energy: 6.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1039.671782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.671782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.688792 (E_RNA) where: Base-Base interactions energy: -707.436 where: short stacking energy: -297.111 Base-Backbone interact. energy: 1.022 local terms energy: -339.274035 where: bonds (distance) C4'-P energy: -65.179 bonds (distance) P-C4' energy: -63.993 flat angles C4'-P-C4' energy: -76.923 flat angles P-C4'-P energy: -50.593 tors. eta vs tors. theta energy: -82.585 Dist. restrs. and SS energy: 6.017 (S_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: 102 Temperature: 1.050000 Total energy: -985.143894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.143894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.853491 (E_RNA) where: Base-Base interactions energy: -680.439 where: short stacking energy: -282.751 Base-Backbone interact. energy: -0.489 local terms energy: -305.926244 where: bonds (distance) C4'-P energy: -56.710 bonds (distance) P-C4' energy: -65.640 flat angles C4'-P-C4' energy: -67.596 flat angles P-C4'-P energy: -37.616 tors. eta vs tors. theta energy: -78.364 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -957.315756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.315756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.159182 (E_RNA) where: Base-Base interactions energy: -668.565 where: short stacking energy: -287.709 Base-Backbone interact. energy: -0.594 local terms energy: -296.000093 where: bonds (distance) C4'-P energy: -50.275 bonds (distance) P-C4' energy: -57.804 flat angles C4'-P-C4' energy: -72.927 flat angles P-C4'-P energy: -39.956 tors. eta vs tors. theta energy: -75.039 Dist. restrs. and SS energy: 7.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -922.865800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.865800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.285975 (E_RNA) where: Base-Base interactions energy: -618.666 where: short stacking energy: -288.158 Base-Backbone interact. energy: -1.124 local terms energy: -309.496227 where: bonds (distance) C4'-P energy: -59.521 bonds (distance) P-C4' energy: -61.650 flat angles C4'-P-C4' energy: -65.621 flat angles P-C4'-P energy: -43.164 tors. eta vs tors. theta energy: -79.540 Dist. restrs. and SS energy: 6.420 (S_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: 102 Temperature: 1.200000 Total energy: -920.172704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.172704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.147080 (E_RNA) where: Base-Base interactions energy: -618.176 where: short stacking energy: -258.830 Base-Backbone interact. energy: -0.280 local terms energy: -303.690865 where: bonds (distance) C4'-P energy: -48.671 bonds (distance) P-C4' energy: -67.007 flat angles C4'-P-C4' energy: -67.273 flat angles P-C4'-P energy: -42.043 tors. eta vs tors. theta energy: -78.697 Dist. restrs. and SS energy: 1.974 (S_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: 102 Temperature: 1.250000 Total energy: -773.411054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.411054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.016620 (E_RNA) where: Base-Base interactions energy: -544.140 where: short stacking energy: -222.898 Base-Backbone interact. energy: -0.408 local terms energy: -231.468939 where: bonds (distance) C4'-P energy: -47.370 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -69.041 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -770.517879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.517879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.523889 (E_RNA) where: Base-Base interactions energy: -527.780 where: short stacking energy: -210.316 Base-Backbone interact. energy: 0.654 local terms energy: -245.397940 where: bonds (distance) C4'-P energy: -57.138 bonds (distance) P-C4' energy: -52.336 flat angles C4'-P-C4' energy: -51.262 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -51.946 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -740.691854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.691854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.959595 (E_RNA) where: Base-Base interactions energy: -491.534 where: short stacking energy: -207.211 Base-Backbone interact. energy: -0.086 local terms energy: -251.339365 where: bonds (distance) C4'-P energy: -44.936 bonds (distance) P-C4' energy: -61.101 flat angles C4'-P-C4' energy: -58.504 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 2.268 (S_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: 103 Temperature: 0.900000 Total energy: -1133.112607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.112607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.522031 (E_RNA) where: Base-Base interactions energy: -794.392 where: short stacking energy: -305.748 Base-Backbone interact. energy: -1.634 local terms energy: -337.496409 where: bonds (distance) C4'-P energy: -65.784 bonds (distance) P-C4' energy: -70.590 flat angles C4'-P-C4' energy: -73.841 flat angles P-C4'-P energy: -44.485 tors. eta vs tors. theta energy: -82.796 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1107.832055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.832055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.669736 (E_RNA) where: Base-Base interactions energy: -769.010 where: short stacking energy: -348.349 Base-Backbone interact. energy: -0.507 local terms energy: -344.152323 where: bonds (distance) C4'-P energy: -54.437 bonds (distance) P-C4' energy: -62.588 flat angles C4'-P-C4' energy: -74.992 flat angles P-C4'-P energy: -50.652 tors. eta vs tors. theta energy: -101.483 Dist. restrs. and SS energy: 5.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1024.386696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.386696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.339471 (E_RNA) where: Base-Base interactions energy: -729.579 where: short stacking energy: -288.762 Base-Backbone interact. energy: -0.093 local terms energy: -300.668149 where: bonds (distance) C4'-P energy: -49.565 bonds (distance) P-C4' energy: -58.340 flat angles C4'-P-C4' energy: -74.412 flat angles P-C4'-P energy: -43.944 tors. eta vs tors. theta energy: -74.408 Dist. restrs. and SS energy: 5.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -953.226198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.226198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.897671 (E_RNA) where: Base-Base interactions energy: -655.801 where: short stacking energy: -298.682 Base-Backbone interact. energy: -0.829 local terms energy: -303.267811 where: bonds (distance) C4'-P energy: -56.882 bonds (distance) P-C4' energy: -62.346 flat angles C4'-P-C4' energy: -62.789 flat angles P-C4'-P energy: -44.133 tors. eta vs tors. theta energy: -77.119 Dist. restrs. and SS energy: 6.671 (S_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: 103 Temperature: 1.100000 Total energy: -967.118347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.118347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.485731 (E_RNA) where: Base-Base interactions energy: -677.919 where: short stacking energy: -276.265 Base-Backbone interact. energy: 0.847 local terms energy: -292.413587 where: bonds (distance) C4'-P energy: -60.013 bonds (distance) P-C4' energy: -49.122 flat angles C4'-P-C4' energy: -61.972 flat angles P-C4'-P energy: -40.665 tors. eta vs tors. theta energy: -80.642 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -949.227213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.227213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.067934 (E_RNA) where: Base-Base interactions energy: -649.070 where: short stacking energy: -276.808 Base-Backbone interact. energy: -0.500 local terms energy: -306.498121 where: bonds (distance) C4'-P energy: -56.054 bonds (distance) P-C4' energy: -56.113 flat angles C4'-P-C4' energy: -68.581 flat angles P-C4'-P energy: -47.395 tors. eta vs tors. theta energy: -78.355 Dist. restrs. and SS energy: 6.841 (S_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: 103 Temperature: 1.200000 Total energy: -874.312613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.312613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.270674 (E_RNA) where: Base-Base interactions energy: -599.414 where: short stacking energy: -253.479 Base-Backbone interact. energy: -0.706 local terms energy: -277.150521 where: bonds (distance) C4'-P energy: -52.944 bonds (distance) P-C4' energy: -66.641 flat angles C4'-P-C4' energy: -57.110 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -63.874 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -805.502529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.502529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.291279 (E_RNA) where: Base-Base interactions energy: -537.987 where: short stacking energy: -238.257 Base-Backbone interact. energy: -0.944 local terms energy: -270.360009 where: bonds (distance) C4'-P energy: -54.619 bonds (distance) P-C4' energy: -49.222 flat angles C4'-P-C4' energy: -58.482 flat angles P-C4'-P energy: -41.890 tors. eta vs tors. theta energy: -66.148 Dist. restrs. and SS energy: 3.789 (S_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: 103 Temperature: 1.300000 Total energy: -793.212632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.212632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.093797 (E_RNA) where: Base-Base interactions energy: -546.793 where: short stacking energy: -235.737 Base-Backbone interact. energy: -0.624 local terms energy: -246.676578 where: bonds (distance) C4'-P energy: -51.919 bonds (distance) P-C4' energy: -48.502 flat angles C4'-P-C4' energy: -57.237 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -54.533 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -734.881318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.881318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.418904 (E_RNA) where: Base-Base interactions energy: -490.956 where: short stacking energy: -195.390 Base-Backbone interact. energy: 1.366 local terms energy: -247.829140 where: bonds (distance) C4'-P energy: -61.522 bonds (distance) P-C4' energy: -57.066 flat angles C4'-P-C4' energy: -51.295 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -45.969 Dist. restrs. and SS energy: 2.538 (S_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: 104 Temperature: 0.900000 Total energy: -1121.806393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.806393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.265034 (E_RNA) where: Base-Base interactions energy: -778.440 where: short stacking energy: -312.143 Base-Backbone interact. energy: -2.426 local terms energy: -341.398849 where: bonds (distance) C4'-P energy: -67.624 bonds (distance) P-C4' energy: -63.025 flat angles C4'-P-C4' energy: -75.578 flat angles P-C4'-P energy: -49.626 tors. eta vs tors. theta energy: -85.546 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1096.373320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.373320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.307466 (E_RNA) where: Base-Base interactions energy: -752.974 where: short stacking energy: -329.094 Base-Backbone interact. energy: -0.015 local terms energy: -350.318747 where: bonds (distance) C4'-P energy: -61.581 bonds (distance) P-C4' energy: -66.692 flat angles C4'-P-C4' energy: -69.431 flat angles P-C4'-P energy: -53.505 tors. eta vs tors. theta energy: -99.110 Dist. restrs. and SS energy: 6.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1068.137796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.137796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.262546 (E_RNA) where: Base-Base interactions energy: -741.636 where: short stacking energy: -315.126 Base-Backbone interact. energy: -1.418 local terms energy: -332.208172 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -64.997 flat angles C4'-P-C4' energy: -77.440 flat angles P-C4'-P energy: -52.011 tors. eta vs tors. theta energy: -90.335 Dist. restrs. and SS energy: 7.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -968.616597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.616597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.268120 (E_RNA) where: Base-Base interactions energy: -658.758 where: short stacking energy: -273.523 Base-Backbone interact. energy: -3.049 local terms energy: -313.461043 where: bonds (distance) C4'-P energy: -62.272 bonds (distance) P-C4' energy: -57.817 flat angles C4'-P-C4' energy: -67.991 flat angles P-C4'-P energy: -43.867 tors. eta vs tors. theta energy: -81.514 Dist. restrs. and SS energy: 6.652 (S_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: 104 Temperature: 1.100000 Total energy: -963.962010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.962010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.357933 (E_RNA) where: Base-Base interactions energy: -678.485 where: short stacking energy: -257.110 Base-Backbone interact. energy: -2.083 local terms energy: -285.789917 where: bonds (distance) C4'-P energy: -54.337 bonds (distance) P-C4' energy: -59.042 flat angles C4'-P-C4' energy: -62.799 flat angles P-C4'-P energy: -37.162 tors. eta vs tors. theta energy: -72.450 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -938.464038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.464038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.299737 (E_RNA) where: Base-Base interactions energy: -641.770 where: short stacking energy: -260.473 Base-Backbone interact. energy: -0.399 local terms energy: -302.130176 where: bonds (distance) C4'-P energy: -57.083 bonds (distance) P-C4' energy: -62.368 flat angles C4'-P-C4' energy: -61.174 flat angles P-C4'-P energy: -45.182 tors. eta vs tors. theta energy: -76.324 Dist. restrs. and SS energy: 5.836 (S_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: 104 Temperature: 1.200000 Total energy: -853.497344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.497344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.602084 (E_RNA) where: Base-Base interactions energy: -590.656 where: short stacking energy: -253.673 Base-Backbone interact. energy: -0.076 local terms energy: -264.869506 where: bonds (distance) C4'-P energy: -53.883 bonds (distance) P-C4' energy: -48.430 flat angles C4'-P-C4' energy: -67.464 flat angles P-C4'-P energy: -35.220 tors. eta vs tors. theta energy: -59.872 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -820.527688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.527688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.066825 (E_RNA) where: Base-Base interactions energy: -567.986 where: short stacking energy: -235.863 Base-Backbone interact. energy: 0.839 local terms energy: -253.919719 where: bonds (distance) C4'-P energy: -49.920 bonds (distance) P-C4' energy: -49.760 flat angles C4'-P-C4' energy: -60.350 flat angles P-C4'-P energy: -38.542 tors. eta vs tors. theta energy: -55.348 Dist. restrs. and SS energy: 0.539 (S_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: 104 Temperature: 1.300000 Total energy: -819.781928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.781928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.799263 (E_RNA) where: Base-Base interactions energy: -559.987 where: short stacking energy: -237.935 Base-Backbone interact. energy: -0.199 local terms energy: -261.612822 where: bonds (distance) C4'-P energy: -62.290 bonds (distance) P-C4' energy: -56.040 flat angles C4'-P-C4' energy: -50.428 flat angles P-C4'-P energy: -30.970 tors. eta vs tors. theta energy: -61.884 Dist. restrs. and SS energy: 2.017 (S_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: 104 Temperature: 1.350000 Total energy: -703.170614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.170614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.345314 (E_RNA) where: Base-Base interactions energy: -474.570 where: short stacking energy: -191.586 Base-Backbone interact. energy: -0.977 local terms energy: -233.798283 where: bonds (distance) C4'-P energy: -46.726 bonds (distance) P-C4' energy: -57.242 flat angles C4'-P-C4' energy: -49.319 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 6.175 (S_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: 105 Temperature: 0.900000 Total energy: -1136.659980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.659980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.827677 (E_RNA) where: Base-Base interactions energy: -801.560 where: short stacking energy: -307.656 Base-Backbone interact. energy: -2.106 local terms energy: -333.161864 where: bonds (distance) C4'-P energy: -66.022 bonds (distance) P-C4' energy: -65.406 flat angles C4'-P-C4' energy: -71.113 flat angles P-C4'-P energy: -44.271 tors. eta vs tors. theta energy: -86.351 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1104.617670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.617670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.795697 (E_RNA) where: Base-Base interactions energy: -758.746 where: short stacking energy: -324.643 Base-Backbone interact. energy: -0.762 local terms energy: -351.287214 where: bonds (distance) C4'-P energy: -62.023 bonds (distance) P-C4' energy: -61.069 flat angles C4'-P-C4' energy: -75.161 flat angles P-C4'-P energy: -56.862 tors. eta vs tors. theta energy: -96.173 Dist. restrs. and SS energy: 6.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1041.870875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.870875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.459928 (E_RNA) where: Base-Base interactions energy: -731.845 where: short stacking energy: -306.732 Base-Backbone interact. energy: 0.215 local terms energy: -316.830189 where: bonds (distance) C4'-P energy: -71.975 bonds (distance) P-C4' energy: -49.554 flat angles C4'-P-C4' energy: -68.518 flat angles P-C4'-P energy: -41.317 tors. eta vs tors. theta energy: -85.466 Dist. restrs. and SS energy: 6.589 (S_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: 105 Temperature: 1.050000 Total energy: -974.355250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.355250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.500827 (E_RNA) where: Base-Base interactions energy: -679.134 where: short stacking energy: -272.521 Base-Backbone interact. energy: -1.849 local terms energy: -295.517842 where: bonds (distance) C4'-P energy: -56.203 bonds (distance) P-C4' energy: -69.812 flat angles C4'-P-C4' energy: -64.867 flat angles P-C4'-P energy: -38.597 tors. eta vs tors. theta energy: -66.039 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -932.235389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.235389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.567522 (E_RNA) where: Base-Base interactions energy: -648.829 where: short stacking energy: -287.639 Base-Backbone interact. energy: -1.908 local terms energy: -287.830615 where: bonds (distance) C4'-P energy: -47.552 bonds (distance) P-C4' energy: -57.644 flat angles C4'-P-C4' energy: -54.832 flat angles P-C4'-P energy: -49.675 tors. eta vs tors. theta energy: -78.127 Dist. restrs. and SS energy: 6.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -950.181920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.181920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.070601 (E_RNA) where: Base-Base interactions energy: -660.220 where: short stacking energy: -273.712 Base-Backbone interact. energy: 1.202 local terms energy: -298.053371 where: bonds (distance) C4'-P energy: -49.195 bonds (distance) P-C4' energy: -70.202 flat angles C4'-P-C4' energy: -67.069 flat angles P-C4'-P energy: -37.806 tors. eta vs tors. theta energy: -73.780 Dist. restrs. and SS energy: 6.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -883.246784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.246784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.001552 (E_RNA) where: Base-Base interactions energy: -587.401 where: short stacking energy: -247.696 Base-Backbone interact. energy: -0.013 local terms energy: -297.588257 where: bonds (distance) C4'-P energy: -63.868 bonds (distance) P-C4' energy: -56.878 flat angles C4'-P-C4' energy: -68.984 flat angles P-C4'-P energy: -40.027 tors. eta vs tors. theta energy: -67.831 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -771.718745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.718745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.882156 (E_RNA) where: Base-Base interactions energy: -511.173 where: short stacking energy: -212.813 Base-Backbone interact. energy: -0.587 local terms energy: -264.121691 where: bonds (distance) C4'-P energy: -49.310 bonds (distance) P-C4' energy: -52.780 flat angles C4'-P-C4' energy: -64.366 flat angles P-C4'-P energy: -41.964 tors. eta vs tors. theta energy: -55.702 Dist. restrs. and SS energy: 4.163 (S_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: 105 Temperature: 1.300000 Total energy: -779.100438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.100438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.306045 (E_RNA) where: Base-Base interactions energy: -509.181 where: short stacking energy: -218.619 Base-Backbone interact. energy: -0.994 local terms energy: -270.131317 where: bonds (distance) C4'-P energy: -58.255 bonds (distance) P-C4' energy: -65.127 flat angles C4'-P-C4' energy: -59.777 flat angles P-C4'-P energy: -34.221 tors. eta vs tors. theta energy: -52.751 Dist. restrs. and SS energy: 1.206 (S_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: 105 Temperature: 1.350000 Total energy: -728.825463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.825463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.707008 (E_RNA) where: Base-Base interactions energy: -502.478 where: short stacking energy: -216.470 Base-Backbone interact. energy: -0.708 local terms energy: -228.520744 where: bonds (distance) C4'-P energy: -44.649 bonds (distance) P-C4' energy: -50.288 flat angles C4'-P-C4' energy: -49.267 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -56.431 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1126.876430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.876430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.512827 (E_RNA) where: Base-Base interactions energy: -778.915 where: short stacking energy: -339.558 Base-Backbone interact. energy: 0.102 local terms energy: -354.700115 where: bonds (distance) C4'-P energy: -64.323 bonds (distance) P-C4' energy: -68.654 flat angles C4'-P-C4' energy: -74.229 flat angles P-C4'-P energy: -49.617 tors. eta vs tors. theta energy: -97.877 Dist. restrs. and SS energy: 6.636 (S_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: 106 Temperature: 0.950000 Total energy: -1114.792974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.792974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.110402 (E_RNA) where: Base-Base interactions energy: -796.898 where: short stacking energy: -312.186 Base-Backbone interact. energy: 4.712 local terms energy: -322.924445 where: bonds (distance) C4'-P energy: -58.944 bonds (distance) P-C4' energy: -62.450 flat angles C4'-P-C4' energy: -69.863 flat angles P-C4'-P energy: -47.875 tors. eta vs tors. theta energy: -83.793 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1065.302934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.302934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.580322 (E_RNA) where: Base-Base interactions energy: -733.347 where: short stacking energy: -316.926 Base-Backbone interact. energy: 2.327 local terms energy: -340.560714 where: bonds (distance) C4'-P energy: -64.433 bonds (distance) P-C4' energy: -60.507 flat angles C4'-P-C4' energy: -70.765 flat angles P-C4'-P energy: -57.806 tors. eta vs tors. theta energy: -87.051 Dist. restrs. and SS energy: 6.277 (S_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: 106 Temperature: 1.050000 Total energy: -968.687576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.687576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.071046 (E_RNA) where: Base-Base interactions energy: -664.024 where: short stacking energy: -282.562 Base-Backbone interact. energy: -0.213 local terms energy: -305.834171 where: bonds (distance) C4'-P energy: -60.157 bonds (distance) P-C4' energy: -61.995 flat angles C4'-P-C4' energy: -66.500 flat angles P-C4'-P energy: -36.994 tors. eta vs tors. theta energy: -80.188 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -951.458669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.458669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.985175 (E_RNA) where: Base-Base interactions energy: -658.660 where: short stacking energy: -297.647 Base-Backbone interact. energy: -1.230 local terms energy: -298.095267 where: bonds (distance) C4'-P energy: -62.397 bonds (distance) P-C4' energy: -56.841 flat angles C4'-P-C4' energy: -58.478 flat angles P-C4'-P energy: -41.320 tors. eta vs tors. theta energy: -79.059 Dist. restrs. and SS energy: 6.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -905.443275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.443275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.457247 (E_RNA) where: Base-Base interactions energy: -630.408 where: short stacking energy: -274.202 Base-Backbone interact. energy: -0.180 local terms energy: -280.869416 where: bonds (distance) C4'-P energy: -39.692 bonds (distance) P-C4' energy: -53.942 flat angles C4'-P-C4' energy: -68.293 flat angles P-C4'-P energy: -42.585 tors. eta vs tors. theta energy: -76.358 Dist. restrs. and SS energy: 6.014 (S_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: 106 Temperature: 1.200000 Total energy: -880.925372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.925372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.122252 (E_RNA) where: Base-Base interactions energy: -595.751 where: short stacking energy: -255.328 Base-Backbone interact. energy: -0.813 local terms energy: -284.558832 where: bonds (distance) C4'-P energy: -56.448 bonds (distance) P-C4' energy: -65.598 flat angles C4'-P-C4' energy: -61.812 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -70.172 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -767.450207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.450207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.862479 (E_RNA) where: Base-Base interactions energy: -508.550 where: short stacking energy: -230.878 Base-Backbone interact. energy: -1.022 local terms energy: -265.290828 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -56.225 flat angles C4'-P-C4' energy: -62.126 flat angles P-C4'-P energy: -47.471 tors. eta vs tors. theta energy: -55.347 Dist. restrs. and SS energy: 7.412 (S_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: 106 Temperature: 1.300000 Total energy: -786.883131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.883131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.841277 (E_RNA) where: Base-Base interactions energy: -534.799 where: short stacking energy: -231.028 Base-Backbone interact. energy: 0.150 local terms energy: -256.192178 where: bonds (distance) C4'-P energy: -59.995 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -56.098 flat angles P-C4'-P energy: -39.669 tors. eta vs tors. theta energy: -61.403 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -694.874092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.874092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.201279 (E_RNA) where: Base-Base interactions energy: -477.267 where: short stacking energy: -184.894 Base-Backbone interact. energy: -1.785 local terms energy: -220.148570 where: bonds (distance) C4'-P energy: -48.438 bonds (distance) P-C4' energy: -54.121 flat angles C4'-P-C4' energy: -58.598 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -26.323 Dist. restrs. and SS energy: 4.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1140.501816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.501816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.597462 (E_RNA) where: Base-Base interactions energy: -790.031 where: short stacking energy: -341.844 Base-Backbone interact. energy: -0.690 local terms energy: -355.876931 where: bonds (distance) C4'-P energy: -65.772 bonds (distance) P-C4' energy: -64.190 flat angles C4'-P-C4' energy: -71.782 flat angles P-C4'-P energy: -54.337 tors. eta vs tors. theta energy: -99.796 Dist. restrs. and SS energy: 6.096 (S_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: 107 Temperature: 0.950000 Total energy: -1102.194610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.194610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.611374 (E_RNA) where: Base-Base interactions energy: -769.770 where: short stacking energy: -305.721 Base-Backbone interact. energy: -1.021 local terms energy: -331.820693 where: bonds (distance) C4'-P energy: -54.089 bonds (distance) P-C4' energy: -67.056 flat angles C4'-P-C4' energy: -74.625 flat angles P-C4'-P energy: -50.255 tors. eta vs tors. theta energy: -85.796 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1066.631599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.631599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.524059 (E_RNA) where: Base-Base interactions energy: -751.178 where: short stacking energy: -335.067 Base-Backbone interact. energy: -0.028 local terms energy: -321.318393 where: bonds (distance) C4'-P energy: -56.904 bonds (distance) P-C4' energy: -52.254 flat angles C4'-P-C4' energy: -72.174 flat angles P-C4'-P energy: -47.773 tors. eta vs tors. theta energy: -92.214 Dist. restrs. and SS energy: 5.892 (S_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: 107 Temperature: 1.050000 Total energy: -975.007498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.007498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.740240 (E_RNA) where: Base-Base interactions energy: -664.854 where: short stacking energy: -295.128 Base-Backbone interact. energy: -2.611 local terms energy: -309.275276 where: bonds (distance) C4'-P energy: -56.408 bonds (distance) P-C4' energy: -57.422 flat angles C4'-P-C4' energy: -69.161 flat angles P-C4'-P energy: -48.805 tors. eta vs tors. theta energy: -77.478 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -934.959699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.959699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.866967 (E_RNA) where: Base-Base interactions energy: -658.907 where: short stacking energy: -289.049 Base-Backbone interact. energy: -1.364 local terms energy: -281.595518 where: bonds (distance) C4'-P energy: -56.889 bonds (distance) P-C4' energy: -62.374 flat angles C4'-P-C4' energy: -59.970 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -75.669 Dist. restrs. and SS energy: 6.907 (S_DIST_RNA) chem. 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: -942.088668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.088668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.784501 (E_RNA) where: Base-Base interactions energy: -629.773 where: short stacking energy: -275.471 Base-Backbone interact. energy: -0.124 local terms energy: -312.887445 where: bonds (distance) C4'-P energy: -63.194 bonds (distance) P-C4' energy: -58.118 flat angles C4'-P-C4' energy: -66.185 flat angles P-C4'-P energy: -47.776 tors. eta vs tors. theta energy: -77.614 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -907.962480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.962480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.997123 (E_RNA) where: Base-Base interactions energy: -628.809 where: short stacking energy: -269.739 Base-Backbone interact. energy: -0.194 local terms energy: -284.994301 where: bonds (distance) C4'-P energy: -49.995 bonds (distance) P-C4' energy: -55.978 flat angles C4'-P-C4' energy: -56.992 flat angles P-C4'-P energy: -44.986 tors. eta vs tors. theta energy: -77.044 Dist. restrs. and SS energy: 6.035 (S_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: 107 Temperature: 1.250000 Total energy: -811.182393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.182393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.447333 (E_RNA) where: Base-Base interactions energy: -562.122 where: short stacking energy: -229.618 Base-Backbone interact. energy: -1.021 local terms energy: -251.304246 where: bonds (distance) C4'-P energy: -56.834 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -52.752 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -64.923 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -803.235614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.235614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.759708 (E_RNA) where: Base-Base interactions energy: -545.193 where: short stacking energy: -239.039 Base-Backbone interact. energy: -2.372 local terms energy: -260.195111 where: bonds (distance) C4'-P energy: -59.811 bonds (distance) P-C4' energy: -40.880 flat angles C4'-P-C4' energy: -66.915 flat angles P-C4'-P energy: -36.517 tors. eta vs tors. theta energy: -56.073 Dist. restrs. and SS energy: 4.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -688.366752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.366752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.718787 (E_RNA) where: Base-Base interactions energy: -472.986 where: short stacking energy: -196.514 Base-Backbone interact. energy: -1.799 local terms energy: -223.933852 where: bonds (distance) C4'-P energy: -53.867 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -55.520 flat angles P-C4'-P energy: -36.259 tors. eta vs tors. theta energy: -39.221 Dist. restrs. and SS energy: 10.352 (S_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: 108 Temperature: 0.900000 Total energy: -1148.202849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.202849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.432208 (E_RNA) where: Base-Base interactions energy: -811.649 where: short stacking energy: -320.159 Base-Backbone interact. energy: -0.899 local terms energy: -335.884066 where: bonds (distance) C4'-P energy: -66.864 bonds (distance) P-C4' energy: -69.193 flat angles C4'-P-C4' energy: -73.428 flat angles P-C4'-P energy: -39.760 tors. eta vs tors. theta energy: -86.640 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1106.581494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.581494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.442026 (E_RNA) where: Base-Base interactions energy: -760.683 where: short stacking energy: -319.426 Base-Backbone interact. energy: -0.850 local terms energy: -350.909735 where: bonds (distance) C4'-P energy: -70.474 bonds (distance) P-C4' energy: -71.635 flat angles C4'-P-C4' energy: -63.413 flat angles P-C4'-P energy: -48.613 tors. eta vs tors. theta energy: -96.774 Dist. restrs. and SS energy: 5.861 (S_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: 108 Temperature: 1.000000 Total energy: -1006.083909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.083909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.214171 (E_RNA) where: Base-Base interactions energy: -690.344 where: short stacking energy: -293.465 Base-Backbone interact. energy: -1.104 local terms energy: -316.766647 where: bonds (distance) C4'-P energy: -63.856 bonds (distance) P-C4' energy: -64.431 flat angles C4'-P-C4' energy: -63.773 flat angles P-C4'-P energy: -46.966 tors. eta vs tors. theta energy: -77.742 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1050.742873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.742873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.055633 (E_RNA) where: Base-Base interactions energy: -736.210 where: short stacking energy: -310.105 Base-Backbone interact. energy: 3.537 local terms energy: -324.383134 where: bonds (distance) C4'-P energy: -64.253 bonds (distance) P-C4' energy: -59.696 flat angles C4'-P-C4' energy: -74.035 flat angles P-C4'-P energy: -44.704 tors. eta vs tors. theta energy: -81.696 Dist. restrs. and SS energy: 6.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -954.404520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.404520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.604100 (E_RNA) where: Base-Base interactions energy: -641.212 where: short stacking energy: -272.033 Base-Backbone interact. energy: -0.354 local terms energy: -319.038045 where: bonds (distance) C4'-P energy: -54.877 bonds (distance) P-C4' energy: -66.251 flat angles C4'-P-C4' energy: -69.640 flat angles P-C4'-P energy: -47.677 tors. eta vs tors. theta energy: -80.592 Dist. restrs. and SS energy: 6.200 (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: 108 Temperature: 1.150000 Total energy: -909.079810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.079810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.361176 (E_RNA) where: Base-Base interactions energy: -634.113 where: short stacking energy: -265.490 Base-Backbone interact. energy: -0.948 local terms energy: -274.300446 where: bonds (distance) C4'-P energy: -49.690 bonds (distance) P-C4' energy: -54.917 flat angles C4'-P-C4' energy: -61.801 flat angles P-C4'-P energy: -36.550 tors. eta vs tors. theta energy: -71.342 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -894.999060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.999060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.061342 (E_RNA) where: Base-Base interactions energy: -616.619 where: short stacking energy: -269.295 Base-Backbone interact. energy: -0.405 local terms energy: -284.037372 where: bonds (distance) C4'-P energy: -50.101 bonds (distance) P-C4' energy: -58.551 flat angles C4'-P-C4' energy: -63.807 flat angles P-C4'-P energy: -36.037 tors. eta vs tors. theta energy: -75.541 Dist. restrs. and SS energy: 6.062 (S_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: 108 Temperature: 1.250000 Total energy: -813.964374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.964374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.962880 (E_RNA) where: Base-Base interactions energy: -558.317 where: short stacking energy: -244.889 Base-Backbone interact. energy: 0.615 local terms energy: -258.260563 where: bonds (distance) C4'-P energy: -58.650 bonds (distance) P-C4' energy: -56.688 flat angles C4'-P-C4' energy: -48.635 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -60.261 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -778.941003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.941003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.724478 (E_RNA) where: Base-Base interactions energy: -531.121 where: short stacking energy: -233.965 Base-Backbone interact. energy: -0.619 local terms energy: -247.984544 where: bonds (distance) C4'-P energy: -43.208 bonds (distance) P-C4' energy: -45.736 flat angles C4'-P-C4' energy: -64.733 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -60.194 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -690.941193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.941193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.333026 (E_RNA) where: Base-Base interactions energy: -466.795 where: short stacking energy: -191.645 Base-Backbone interact. energy: 1.708 local terms energy: -236.245744 where: bonds (distance) C4'-P energy: -53.950 bonds (distance) P-C4' energy: -51.443 flat angles C4'-P-C4' energy: -57.835 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -42.633 Dist. restrs. and SS energy: 10.392 (S_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: 109 Temperature: 0.900000 Total energy: -1134.291944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.291944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.564848 (E_RNA) where: Base-Base interactions energy: -808.561 where: short stacking energy: -314.601 Base-Backbone interact. energy: -2.510 local terms energy: -323.493062 where: bonds (distance) C4'-P energy: -56.006 bonds (distance) P-C4' energy: -67.771 flat angles C4'-P-C4' energy: -66.959 flat angles P-C4'-P energy: -46.492 tors. eta vs tors. theta energy: -86.265 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1104.387534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.387534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.207575 (E_RNA) where: Base-Base interactions energy: -772.470 where: short stacking energy: -338.512 Base-Backbone interact. energy: -0.311 local terms energy: -337.426923 where: bonds (distance) C4'-P energy: -56.856 bonds (distance) P-C4' energy: -59.090 flat angles C4'-P-C4' energy: -71.604 flat angles P-C4'-P energy: -52.151 tors. eta vs tors. theta energy: -97.727 Dist. restrs. and SS energy: 5.820 (S_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: 109 Temperature: 1.000000 Total energy: -1004.738295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.738295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.407074 (E_RNA) where: Base-Base interactions energy: -675.861 where: short stacking energy: -267.640 Base-Backbone interact. energy: -2.455 local terms energy: -328.091047 where: bonds (distance) C4'-P energy: -57.341 bonds (distance) P-C4' energy: -53.448 flat angles C4'-P-C4' energy: -74.866 flat angles P-C4'-P energy: -55.520 tors. eta vs tors. theta energy: -86.915 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1047.272939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.272939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.174483 (E_RNA) where: Base-Base interactions energy: -730.161 where: short stacking energy: -314.966 Base-Backbone interact. energy: 0.699 local terms energy: -323.712837 where: bonds (distance) C4'-P energy: -56.065 bonds (distance) P-C4' energy: -62.851 flat angles C4'-P-C4' energy: -70.336 flat angles P-C4'-P energy: -44.428 tors. eta vs tors. theta energy: -90.033 Dist. restrs. and SS energy: 5.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -936.098175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.098175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.791012 (E_RNA) where: Base-Base interactions energy: -650.356 where: short stacking energy: -294.225 Base-Backbone interact. energy: -0.037 local terms energy: -291.398268 where: bonds (distance) C4'-P energy: -44.880 bonds (distance) P-C4' energy: -62.290 flat angles C4'-P-C4' energy: -66.670 flat angles P-C4'-P energy: -47.206 tors. eta vs tors. theta energy: -70.352 Dist. restrs. and SS energy: 5.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -934.065025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.065025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.463388 (E_RNA) where: Base-Base interactions energy: -642.911 where: short stacking energy: -271.770 Base-Backbone interact. energy: 0.881 local terms energy: -299.433345 where: bonds (distance) C4'-P energy: -59.030 bonds (distance) P-C4' energy: -54.712 flat angles C4'-P-C4' energy: -64.365 flat angles P-C4'-P energy: -40.606 tors. eta vs tors. theta energy: -80.720 Dist. restrs. and SS energy: 7.398 (S_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: 109 Temperature: 1.200000 Total energy: -901.237240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.237240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.410055 (E_RNA) where: Base-Base interactions energy: -626.875 where: short stacking energy: -262.554 Base-Backbone interact. energy: -0.433 local terms energy: -275.102399 where: bonds (distance) C4'-P energy: -43.448 bonds (distance) P-C4' energy: -54.883 flat angles C4'-P-C4' energy: -66.162 flat angles P-C4'-P energy: -40.222 tors. eta vs tors. theta energy: -70.387 Dist. restrs. and SS energy: 1.173 (S_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: 109 Temperature: 1.250000 Total energy: -811.748210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.748210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.661524 (E_RNA) where: Base-Base interactions energy: -545.738 where: short stacking energy: -232.639 Base-Backbone interact. energy: 0.208 local terms energy: -268.131907 where: bonds (distance) C4'-P energy: -58.677 bonds (distance) P-C4' energy: -58.861 flat angles C4'-P-C4' energy: -55.089 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -61.700 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -761.506681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.506681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.049378 (E_RNA) where: Base-Base interactions energy: -515.590 where: short stacking energy: -221.019 Base-Backbone interact. energy: -1.058 local terms energy: -247.402215 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -55.925 flat angles C4'-P-C4' energy: -64.077 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -54.373 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -723.926179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.926179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.683324 (E_RNA) where: Base-Base interactions energy: -525.623 where: short stacking energy: -207.244 Base-Backbone interact. energy: -0.111 local terms energy: -200.949601 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -35.067 flat angles C4'-P-C4' energy: -54.986 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -54.170 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1131.148639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.148639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.576920 (E_RNA) where: Base-Base interactions energy: -766.278 where: short stacking energy: -345.588 Base-Backbone interact. energy: -1.403 local terms energy: -369.896388 where: bonds (distance) C4'-P energy: -61.036 bonds (distance) P-C4' energy: -76.538 flat angles C4'-P-C4' energy: -73.267 flat angles P-C4'-P energy: -54.923 tors. eta vs tors. theta energy: -104.133 Dist. restrs. and SS energy: 6.428 (S_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: 110 Temperature: 0.950000 Total energy: -1110.929066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.929066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.041814 (E_RNA) where: Base-Base interactions energy: -791.547 where: short stacking energy: -314.417 Base-Backbone interact. energy: 0.335 local terms energy: -319.830344 where: bonds (distance) C4'-P energy: -53.940 bonds (distance) P-C4' energy: -61.003 flat angles C4'-P-C4' energy: -69.017 flat angles P-C4'-P energy: -51.101 tors. eta vs tors. theta energy: -84.770 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1062.274028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.274028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.073842 (E_RNA) where: Base-Base interactions energy: -743.946 where: short stacking energy: -311.149 Base-Backbone interact. energy: -1.217 local terms energy: -321.911348 where: bonds (distance) C4'-P energy: -54.410 bonds (distance) P-C4' energy: -59.074 flat angles C4'-P-C4' energy: -66.652 flat angles P-C4'-P energy: -50.531 tors. eta vs tors. theta energy: -91.244 Dist. restrs. and SS energy: 4.800 (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: 110 Temperature: 1.050000 Total energy: -998.545633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.545633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.542189 (E_RNA) where: Base-Base interactions energy: -661.431 where: short stacking energy: -283.127 Base-Backbone interact. energy: 0.024 local terms energy: -339.135144 where: bonds (distance) C4'-P energy: -59.535 bonds (distance) P-C4' energy: -67.261 flat angles C4'-P-C4' energy: -69.972 flat angles P-C4'-P energy: -53.369 tors. eta vs tors. theta energy: -88.998 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -951.877202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.877202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.926464 (E_RNA) where: Base-Base interactions energy: -653.719 where: short stacking energy: -284.416 Base-Backbone interact. energy: -0.111 local terms energy: -305.096234 where: bonds (distance) C4'-P energy: -54.593 bonds (distance) P-C4' energy: -54.712 flat angles C4'-P-C4' energy: -64.938 flat angles P-C4'-P energy: -48.149 tors. eta vs tors. theta energy: -82.705 Dist. restrs. and SS energy: 7.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -945.772934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.772934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.233677 (E_RNA) where: Base-Base interactions energy: -654.128 where: short stacking energy: -281.449 Base-Backbone interact. energy: 1.671 local terms energy: -299.776159 where: bonds (distance) C4'-P energy: -61.479 bonds (distance) P-C4' energy: -59.593 flat angles C4'-P-C4' energy: -70.220 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -77.846 Dist. restrs. and SS energy: 6.461 (S_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: 110 Temperature: 1.200000 Total energy: -888.587537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.587537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.031544 (E_RNA) where: Base-Base interactions energy: -600.707 where: short stacking energy: -263.512 Base-Backbone interact. energy: -2.283 local terms energy: -288.041100 where: bonds (distance) C4'-P energy: -58.839 bonds (distance) P-C4' energy: -56.212 flat angles C4'-P-C4' energy: -59.035 flat angles P-C4'-P energy: -40.249 tors. eta vs tors. theta energy: -73.706 Dist. restrs. and SS energy: 2.444 (S_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: 110 Temperature: 1.250000 Total energy: -835.693103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.693103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.395540 (E_RNA) where: Base-Base interactions energy: -578.757 where: short stacking energy: -240.066 Base-Backbone interact. energy: 3.754 local terms energy: -261.392113 where: bonds (distance) C4'-P energy: -49.939 bonds (distance) P-C4' energy: -54.410 flat angles C4'-P-C4' energy: -67.099 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -57.092 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -805.518085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.518085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.541011 (E_RNA) where: Base-Base interactions energy: -540.553 where: short stacking energy: -202.637 Base-Backbone interact. energy: -2.109 local terms energy: -263.878128 where: bonds (distance) C4'-P energy: -55.663 bonds (distance) P-C4' energy: -49.923 flat angles C4'-P-C4' energy: -57.190 flat angles P-C4'-P energy: -40.260 tors. eta vs tors. theta energy: -60.841 Dist. restrs. and SS energy: 1.023 (S_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: 110 Temperature: 1.350000 Total energy: -715.292977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.292977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.530161 (E_RNA) where: Base-Base interactions energy: -504.990 where: short stacking energy: -199.020 Base-Backbone interact. energy: 0.921 local terms energy: -215.460919 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -49.706 flat angles C4'-P-C4' energy: -50.297 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 4.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1109.500159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.500159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.603822 (E_RNA) where: Base-Base interactions energy: -770.068 where: short stacking energy: -332.796 Base-Backbone interact. energy: -0.916 local terms energy: -344.618986 where: bonds (distance) C4'-P energy: -55.467 bonds (distance) P-C4' energy: -62.420 flat angles C4'-P-C4' energy: -76.769 flat angles P-C4'-P energy: -48.996 tors. eta vs tors. theta energy: -100.967 Dist. restrs. and SS energy: 6.104 (S_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: 111 Temperature: 0.950000 Total energy: -1093.678385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.678385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.301756 (E_RNA) where: Base-Base interactions energy: -755.288 where: short stacking energy: -302.012 Base-Backbone interact. energy: -0.237 local terms energy: -338.775979 where: bonds (distance) C4'-P energy: -69.113 bonds (distance) P-C4' energy: -59.991 flat angles C4'-P-C4' energy: -71.497 flat angles P-C4'-P energy: -50.222 tors. eta vs tors. theta energy: -87.953 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1021.967808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.967808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.226585 (E_RNA) where: Base-Base interactions energy: -703.251 where: short stacking energy: -292.799 Base-Backbone interact. energy: -0.876 local terms energy: -324.099897 where: bonds (distance) C4'-P energy: -54.949 bonds (distance) P-C4' energy: -64.620 flat angles C4'-P-C4' energy: -72.893 flat angles P-C4'-P energy: -46.558 tors. eta vs tors. theta energy: -85.080 Dist. restrs. and SS energy: 6.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -997.950720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.950720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.286261 (E_RNA) where: Base-Base interactions energy: -689.248 where: short stacking energy: -287.886 Base-Backbone interact. energy: -2.121 local terms energy: -312.917370 where: bonds (distance) C4'-P energy: -58.960 bonds (distance) P-C4' energy: -63.069 flat angles C4'-P-C4' energy: -61.754 flat angles P-C4'-P energy: -43.877 tors. eta vs tors. theta energy: -85.258 Dist. restrs. and SS energy: 6.336 (S_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: 111 Temperature: 1.100000 Total energy: -964.744886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.744886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.585038 (E_RNA) where: Base-Base interactions energy: -676.526 where: short stacking energy: -281.160 Base-Backbone interact. energy: -1.365 local terms energy: -288.693553 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -58.739 flat angles C4'-P-C4' energy: -61.849 flat angles P-C4'-P energy: -46.969 tors. eta vs tors. theta energy: -74.824 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -951.148375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.148375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.647240 (E_RNA) where: Base-Base interactions energy: -648.402 where: short stacking energy: -298.266 Base-Backbone interact. energy: 0.445 local terms energy: -308.690316 where: bonds (distance) C4'-P energy: -54.500 bonds (distance) P-C4' energy: -54.482 flat angles C4'-P-C4' energy: -66.785 flat angles P-C4'-P energy: -49.188 tors. eta vs tors. theta energy: -83.736 Dist. restrs. and SS energy: 5.499 (S_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: 111 Temperature: 1.200000 Total energy: -878.147880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.147880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.923709 (E_RNA) where: Base-Base interactions energy: -598.323 where: short stacking energy: -242.571 Base-Backbone interact. energy: 4.299 local terms energy: -285.899982 where: bonds (distance) C4'-P energy: -59.789 bonds (distance) P-C4' energy: -55.212 flat angles C4'-P-C4' energy: -63.923 flat angles P-C4'-P energy: -37.636 tors. eta vs tors. theta energy: -69.339 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -837.963719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.963719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.721243 (E_RNA) where: Base-Base interactions energy: -577.549 where: short stacking energy: -245.187 Base-Backbone interact. energy: -0.524 local terms energy: -260.648061 where: bonds (distance) C4'-P energy: -53.696 bonds (distance) P-C4' energy: -54.495 flat angles C4'-P-C4' energy: -62.256 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -62.195 Dist. restrs. and SS energy: 0.758 (S_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: 111 Temperature: 1.300000 Total energy: -778.232639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.232639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.044997 (E_RNA) where: Base-Base interactions energy: -523.472 where: short stacking energy: -224.270 Base-Backbone interact. energy: -0.001 local terms energy: -255.571250 where: bonds (distance) C4'-P energy: -57.152 bonds (distance) P-C4' energy: -63.045 flat angles C4'-P-C4' energy: -53.799 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -57.452 Dist. restrs. and SS energy: 0.812 (S_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: 111 Temperature: 1.350000 Total energy: -750.926695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.926695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.953487 (E_RNA) where: Base-Base interactions energy: -517.816 where: short stacking energy: -200.184 Base-Backbone interact. energy: 1.302 local terms energy: -236.439808 where: bonds (distance) C4'-P energy: -48.636 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -60.875 flat angles P-C4'-P energy: -33.127 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1124.453979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.453979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.781933 (E_RNA) where: Base-Base interactions energy: -772.501 where: short stacking energy: -324.112 Base-Backbone interact. energy: 0.562 local terms energy: -358.842819 where: bonds (distance) C4'-P energy: -59.266 bonds (distance) P-C4' energy: -74.818 flat angles C4'-P-C4' energy: -69.701 flat angles P-C4'-P energy: -56.872 tors. eta vs tors. theta energy: -98.185 Dist. restrs. and SS energy: 6.328 (S_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: 112 Temperature: 0.950000 Total energy: -1063.912241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.912241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.236755 (E_RNA) where: Base-Base interactions energy: -744.785 where: short stacking energy: -305.245 Base-Backbone interact. energy: -1.280 local terms energy: -318.171566 where: bonds (distance) C4'-P energy: -56.367 bonds (distance) P-C4' energy: -59.410 flat angles C4'-P-C4' energy: -69.551 flat angles P-C4'-P energy: -49.428 tors. eta vs tors. theta energy: -83.415 Dist. restrs. and SS energy: 0.325 (S_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: 112 Temperature: 1.000000 Total energy: -1030.926127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.926127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.920334 (E_RNA) where: Base-Base interactions energy: -719.779 where: short stacking energy: -306.179 Base-Backbone interact. energy: -0.474 local terms energy: -316.666482 where: bonds (distance) C4'-P energy: -59.601 bonds (distance) P-C4' energy: -58.621 flat angles C4'-P-C4' energy: -70.496 flat angles P-C4'-P energy: -40.541 tors. eta vs tors. theta energy: -87.408 Dist. restrs. and SS energy: 5.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1003.323885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.323885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.966964 (E_RNA) where: Base-Base interactions energy: -678.994 where: short stacking energy: -296.800 Base-Backbone interact. energy: -0.443 local terms energy: -330.529578 where: bonds (distance) C4'-P energy: -54.491 bonds (distance) P-C4' energy: -68.809 flat angles C4'-P-C4' energy: -76.814 flat angles P-C4'-P energy: -49.405 tors. eta vs tors. theta energy: -81.010 Dist. restrs. and SS energy: 6.643 (S_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: 112 Temperature: 1.100000 Total energy: -950.983943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.983943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.630907 (E_RNA) where: Base-Base interactions energy: -638.909 where: short stacking energy: -280.804 Base-Backbone interact. energy: -1.961 local terms energy: -311.761057 where: bonds (distance) C4'-P energy: -60.841 bonds (distance) P-C4' energy: -56.438 flat angles C4'-P-C4' energy: -61.785 flat angles P-C4'-P energy: -49.718 tors. eta vs tors. theta energy: -82.979 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -917.988240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.988240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.300258 (E_RNA) where: Base-Base interactions energy: -629.112 where: short stacking energy: -251.137 Base-Backbone interact. energy: -0.942 local terms energy: -295.245987 where: bonds (distance) C4'-P energy: -59.903 bonds (distance) P-C4' energy: -57.202 flat angles C4'-P-C4' energy: -73.776 flat angles P-C4'-P energy: -48.830 tors. eta vs tors. theta energy: -55.535 Dist. restrs. and SS energy: 7.312 (S_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: 112 Temperature: 1.200000 Total energy: -892.779262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.779262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.117865 (E_RNA) where: Base-Base interactions energy: -610.959 where: short stacking energy: -267.031 Base-Backbone interact. energy: -0.563 local terms energy: -283.595395 where: bonds (distance) C4'-P energy: -54.749 bonds (distance) P-C4' energy: -64.837 flat angles C4'-P-C4' energy: -56.335 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -74.558 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -819.611506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.611506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.081913 (E_RNA) where: Base-Base interactions energy: -544.918 where: short stacking energy: -238.915 Base-Backbone interact. energy: 0.379 local terms energy: -280.542825 where: bonds (distance) C4'-P energy: -59.554 bonds (distance) P-C4' energy: -55.702 flat angles C4'-P-C4' energy: -53.068 flat angles P-C4'-P energy: -36.708 tors. eta vs tors. theta energy: -75.510 Dist. restrs. and SS energy: 5.470 (S_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: 112 Temperature: 1.300000 Total energy: -821.692957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.692957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.790010 (E_RNA) where: Base-Base interactions energy: -553.121 where: short stacking energy: -250.247 Base-Backbone interact. energy: -0.798 local terms energy: -268.870997 where: bonds (distance) C4'-P energy: -57.414 bonds (distance) P-C4' energy: -49.776 flat angles C4'-P-C4' energy: -62.576 flat angles P-C4'-P energy: -40.425 tors. eta vs tors. theta energy: -58.679 Dist. restrs. and SS energy: 1.097 (S_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: 112 Temperature: 1.350000 Total energy: -681.344267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.344267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.755695 (E_RNA) where: Base-Base interactions energy: -453.053 where: short stacking energy: -189.793 Base-Backbone interact. energy: -1.322 local terms energy: -229.381165 where: bonds (distance) C4'-P energy: -51.781 bonds (distance) P-C4' energy: -61.091 flat angles C4'-P-C4' energy: -58.136 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -34.841 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1132.951165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.951165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.959999 (E_RNA) where: Base-Base interactions energy: -780.368 where: short stacking energy: -336.936 Base-Backbone interact. energy: 0.726 local terms energy: -359.317883 where: bonds (distance) C4'-P energy: -61.159 bonds (distance) P-C4' energy: -63.411 flat angles C4'-P-C4' energy: -76.645 flat angles P-C4'-P energy: -61.941 tors. eta vs tors. theta energy: -96.162 Dist. restrs. and SS energy: 6.009 (S_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: 113 Temperature: 0.950000 Total energy: -1076.617695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.617695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.113975 (E_RNA) where: Base-Base interactions energy: -735.846 where: short stacking energy: -315.312 Base-Backbone interact. energy: -1.924 local terms energy: -339.344878 where: bonds (distance) C4'-P energy: -64.690 bonds (distance) P-C4' energy: -62.391 flat angles C4'-P-C4' energy: -76.721 flat angles P-C4'-P energy: -53.460 tors. eta vs tors. theta energy: -82.083 Dist. restrs. and SS energy: 0.496 (S_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: 113 Temperature: 1.000000 Total energy: -1027.769721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.769721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.006928 (E_RNA) where: Base-Base interactions energy: -700.301 where: short stacking energy: -293.210 Base-Backbone interact. energy: -1.400 local terms energy: -331.306304 where: bonds (distance) C4'-P energy: -67.324 bonds (distance) P-C4' energy: -63.380 flat angles C4'-P-C4' energy: -68.997 flat angles P-C4'-P energy: -47.080 tors. eta vs tors. theta energy: -84.525 Dist. restrs. and SS energy: 5.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -977.482325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.482325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.549416 (E_RNA) where: Base-Base interactions energy: -672.331 where: short stacking energy: -282.162 Base-Backbone interact. energy: 0.178 local terms energy: -312.395756 where: bonds (distance) C4'-P energy: -64.789 bonds (distance) P-C4' energy: -68.124 flat angles C4'-P-C4' energy: -63.221 flat angles P-C4'-P energy: -42.783 tors. eta vs tors. theta energy: -73.479 Dist. restrs. and SS energy: 7.067 (S_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: 113 Temperature: 1.100000 Total energy: -934.676356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.676356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.873542 (E_RNA) where: Base-Base interactions energy: -647.984 where: short stacking energy: -269.744 Base-Backbone interact. energy: 1.841 local terms energy: -290.730334 where: bonds (distance) C4'-P energy: -49.077 bonds (distance) P-C4' energy: -62.864 flat angles C4'-P-C4' energy: -70.803 flat angles P-C4'-P energy: -39.506 tors. eta vs tors. theta energy: -68.481 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -931.246753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.246753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.829077 (E_RNA) where: Base-Base interactions energy: -638.403 where: short stacking energy: -265.518 Base-Backbone interact. energy: -0.490 local terms energy: -299.936789 where: bonds (distance) C4'-P energy: -55.867 bonds (distance) P-C4' energy: -68.504 flat angles C4'-P-C4' energy: -66.470 flat angles P-C4'-P energy: -45.682 tors. eta vs tors. theta energy: -63.413 Dist. restrs. and SS energy: 7.582 (S_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: 113 Temperature: 1.200000 Total energy: -908.358681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.358681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.380285 (E_RNA) where: Base-Base interactions energy: -601.867 where: short stacking energy: -261.922 Base-Backbone interact. energy: -1.201 local terms energy: -308.312309 where: bonds (distance) C4'-P energy: -54.605 bonds (distance) P-C4' energy: -62.071 flat angles C4'-P-C4' energy: -64.712 flat angles P-C4'-P energy: -46.513 tors. eta vs tors. theta energy: -80.411 Dist. restrs. and SS energy: 3.022 (S_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: 113 Temperature: 1.250000 Total energy: -829.964707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.964707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.735103 (E_RNA) where: Base-Base interactions energy: -566.622 where: short stacking energy: -232.479 Base-Backbone interact. energy: -0.857 local terms energy: -263.256125 where: bonds (distance) C4'-P energy: -57.477 bonds (distance) P-C4' energy: -52.734 flat angles C4'-P-C4' energy: -63.927 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -65.217 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -785.682493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.682493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.534203 (E_RNA) where: Base-Base interactions energy: -537.905 where: short stacking energy: -217.942 Base-Backbone interact. energy: -0.247 local terms energy: -252.382057 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -63.510 flat angles C4'-P-C4' energy: -66.677 flat angles P-C4'-P energy: -40.787 tors. eta vs tors. theta energy: -53.606 Dist. restrs. and SS energy: 4.852 (S_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: 113 Temperature: 1.350000 Total energy: -711.402234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.402234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.966661 (E_RNA) where: Base-Base interactions energy: -467.226 where: short stacking energy: -203.329 Base-Backbone interact. energy: -0.217 local terms energy: -247.523509 where: bonds (distance) C4'-P energy: -51.838 bonds (distance) P-C4' energy: -61.882 flat angles C4'-P-C4' energy: -65.183 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -44.913 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1104.857376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.857376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.072438 (E_RNA) where: Base-Base interactions energy: -769.590 where: short stacking energy: -327.165 Base-Backbone interact. energy: 0.232 local terms energy: -341.714002 where: bonds (distance) C4'-P energy: -58.643 bonds (distance) P-C4' energy: -63.300 flat angles C4'-P-C4' energy: -73.995 flat angles P-C4'-P energy: -54.799 tors. eta vs tors. theta energy: -90.977 Dist. restrs. and SS energy: 6.215 (S_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: 114 Temperature: 0.950000 Total energy: -1082.773439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.773439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.316635 (E_RNA) where: Base-Base interactions energy: -759.511 where: short stacking energy: -315.574 Base-Backbone interact. energy: -0.310 local terms energy: -323.495772 where: bonds (distance) C4'-P energy: -63.486 bonds (distance) P-C4' energy: -58.807 flat angles C4'-P-C4' energy: -71.330 flat angles P-C4'-P energy: -48.125 tors. eta vs tors. theta energy: -81.747 Dist. restrs. and SS energy: 0.543 (S_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: 114 Temperature: 1.000000 Total energy: -1022.118964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.118964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.597626 (E_RNA) where: Base-Base interactions energy: -699.463 where: short stacking energy: -309.969 Base-Backbone interact. energy: -0.183 local terms energy: -328.951726 where: bonds (distance) C4'-P energy: -63.362 bonds (distance) P-C4' energy: -63.365 flat angles C4'-P-C4' energy: -65.872 flat angles P-C4'-P energy: -51.148 tors. eta vs tors. theta energy: -85.204 Dist. restrs. and SS energy: 6.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1007.646058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.646058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.091088 (E_RNA) where: Base-Base interactions energy: -687.821 where: short stacking energy: -279.257 Base-Backbone interact. energy: -1.162 local terms energy: -324.107509 where: bonds (distance) C4'-P energy: -55.708 bonds (distance) P-C4' energy: -67.453 flat angles C4'-P-C4' energy: -65.272 flat angles P-C4'-P energy: -54.931 tors. eta vs tors. theta energy: -80.743 Dist. restrs. and SS energy: 5.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -960.784623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.784623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.753232 (E_RNA) where: Base-Base interactions energy: -653.566 where: short stacking energy: -297.034 Base-Backbone interact. energy: 0.186 local terms energy: -314.373229 where: bonds (distance) C4'-P energy: -60.293 bonds (distance) P-C4' energy: -55.499 flat angles C4'-P-C4' energy: -79.357 flat angles P-C4'-P energy: -40.777 tors. eta vs tors. theta energy: -78.448 Dist. restrs. and SS energy: 6.969 (S_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: 114 Temperature: 1.150000 Total energy: -902.890878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.890878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.766545 (E_RNA) where: Base-Base interactions energy: -643.601 where: short stacking energy: -274.565 Base-Backbone interact. energy: 3.129 local terms energy: -264.295085 where: bonds (distance) C4'-P energy: -59.293 bonds (distance) P-C4' energy: -49.448 flat angles C4'-P-C4' energy: -62.263 flat angles P-C4'-P energy: -34.427 tors. eta vs tors. theta energy: -58.864 Dist. restrs. and SS energy: 1.876 (S_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: 114 Temperature: 1.200000 Total energy: -866.983450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.983450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.847048 (E_RNA) where: Base-Base interactions energy: -575.926 where: short stacking energy: -235.774 Base-Backbone interact. energy: 1.467 local terms energy: -294.388375 where: bonds (distance) C4'-P energy: -54.843 bonds (distance) P-C4' energy: -65.170 flat angles C4'-P-C4' energy: -70.829 flat angles P-C4'-P energy: -42.509 tors. eta vs tors. theta energy: -61.037 Dist. restrs. and SS energy: 1.864 (S_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: 114 Temperature: 1.250000 Total energy: -830.219073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.219073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.311819 (E_RNA) where: Base-Base interactions energy: -553.996 where: short stacking energy: -244.862 Base-Backbone interact. energy: -1.228 local terms energy: -276.088324 where: bonds (distance) C4'-P energy: -49.544 bonds (distance) P-C4' energy: -61.924 flat angles C4'-P-C4' energy: -61.202 flat angles P-C4'-P energy: -47.881 tors. eta vs tors. theta energy: -55.537 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -787.407080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.407080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.941731 (E_RNA) where: Base-Base interactions energy: -554.195 where: short stacking energy: -230.527 Base-Backbone interact. energy: 0.605 local terms energy: -234.351905 where: bonds (distance) C4'-P energy: -47.786 bonds (distance) P-C4' energy: -41.076 flat angles C4'-P-C4' energy: -59.561 flat angles P-C4'-P energy: -34.296 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -753.339562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.339562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.114837 (E_RNA) where: Base-Base interactions energy: -519.327 where: short stacking energy: -223.871 Base-Backbone interact. energy: -1.166 local terms energy: -240.622431 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -35.138 flat angles C4'-P-C4' energy: -59.919 flat angles P-C4'-P energy: -42.364 tors. eta vs tors. theta energy: -63.654 Dist. restrs. and SS energy: 7.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1135.927022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.927022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.948800 (E_RNA) where: Base-Base interactions energy: -784.187 where: short stacking energy: -338.344 Base-Backbone interact. energy: -0.445 local terms energy: -358.316205 where: bonds (distance) C4'-P energy: -70.011 bonds (distance) P-C4' energy: -63.451 flat angles C4'-P-C4' energy: -77.073 flat angles P-C4'-P energy: -53.854 tors. eta vs tors. theta energy: -93.927 Dist. restrs. and SS energy: 7.022 (S_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: 115 Temperature: 0.950000 Total energy: -1085.531824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.531824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.679520 (E_RNA) where: Base-Base interactions energy: -761.247 where: short stacking energy: -293.577 Base-Backbone interact. energy: -2.266 local terms energy: -322.167149 where: bonds (distance) C4'-P energy: -57.047 bonds (distance) P-C4' energy: -59.806 flat angles C4'-P-C4' energy: -74.074 flat angles P-C4'-P energy: -46.957 tors. eta vs tors. theta energy: -84.283 Dist. restrs. and SS energy: 0.148 (S_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: 115 Temperature: 1.000000 Total energy: -1049.409564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.409564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.982357 (E_RNA) where: Base-Base interactions energy: -711.802 where: short stacking energy: -314.033 Base-Backbone interact. energy: -0.248 local terms energy: -342.932942 where: bonds (distance) C4'-P energy: -59.430 bonds (distance) P-C4' energy: -70.834 flat angles C4'-P-C4' energy: -68.509 flat angles P-C4'-P energy: -45.488 tors. eta vs tors. theta energy: -98.672 Dist. restrs. and SS energy: 5.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1013.480931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.480931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.840106 (E_RNA) where: Base-Base interactions energy: -713.711 where: short stacking energy: -293.144 Base-Backbone interact. energy: -0.743 local terms energy: -305.385259 where: bonds (distance) C4'-P energy: -65.104 bonds (distance) P-C4' energy: -59.017 flat angles C4'-P-C4' energy: -62.362 flat angles P-C4'-P energy: -36.137 tors. eta vs tors. theta energy: -82.766 Dist. restrs. and SS energy: 6.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -967.205677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.205677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.223143 (E_RNA) where: Base-Base interactions energy: -664.632 where: short stacking energy: -289.664 Base-Backbone interact. energy: -0.333 local terms energy: -307.258482 where: bonds (distance) C4'-P energy: -53.164 bonds (distance) P-C4' energy: -58.205 flat angles C4'-P-C4' energy: -65.833 flat angles P-C4'-P energy: -53.366 tors. eta vs tors. theta energy: -76.690 Dist. restrs. and SS energy: 5.017 (S_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: 115 Temperature: 1.150000 Total energy: -922.085288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.085288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.536723 (E_RNA) where: Base-Base interactions energy: -636.218 where: short stacking energy: -258.029 Base-Backbone interact. energy: -0.602 local terms energy: -286.716735 where: bonds (distance) C4'-P energy: -53.670 bonds (distance) P-C4' energy: -51.658 flat angles C4'-P-C4' energy: -68.180 flat angles P-C4'-P energy: -42.932 tors. eta vs tors. theta energy: -70.276 Dist. restrs. and SS energy: 1.451 (S_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: 115 Temperature: 1.200000 Total energy: -894.172858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.172858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.728198 (E_RNA) where: Base-Base interactions energy: -605.234 where: short stacking energy: -257.620 Base-Backbone interact. energy: -0.879 local terms energy: -289.615533 where: bonds (distance) C4'-P energy: -58.991 bonds (distance) P-C4' energy: -60.216 flat angles C4'-P-C4' energy: -58.670 flat angles P-C4'-P energy: -44.218 tors. eta vs tors. theta energy: -67.520 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -821.624665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.624665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.424051 (E_RNA) where: Base-Base interactions energy: -536.493 where: short stacking energy: -232.392 Base-Backbone interact. energy: -0.134 local terms energy: -289.797236 where: bonds (distance) C4'-P energy: -56.656 bonds (distance) P-C4' energy: -59.248 flat angles C4'-P-C4' energy: -63.821 flat angles P-C4'-P energy: -43.381 tors. eta vs tors. theta energy: -66.692 Dist. restrs. and SS energy: 4.799 (S_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: 115 Temperature: 1.300000 Total energy: -833.602168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.602168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.752974 (E_RNA) where: Base-Base interactions energy: -562.602 where: short stacking energy: -242.710 Base-Backbone interact. energy: 1.746 local terms energy: -273.896977 where: bonds (distance) C4'-P energy: -56.067 bonds (distance) P-C4' energy: -54.136 flat angles C4'-P-C4' energy: -55.362 flat angles P-C4'-P energy: -39.523 tors. eta vs tors. theta energy: -68.809 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -782.696380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.696380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.066826 (E_RNA) where: Base-Base interactions energy: -502.587 where: short stacking energy: -216.490 Base-Backbone interact. energy: 0.049 local terms energy: -284.528167 where: bonds (distance) C4'-P energy: -55.183 bonds (distance) P-C4' energy: -67.934 flat angles C4'-P-C4' energy: -68.745 flat angles P-C4'-P energy: -42.728 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 4.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1131.576145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.576145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.250143 (E_RNA) where: Base-Base interactions energy: -786.169 where: short stacking energy: -327.653 Base-Backbone interact. energy: -2.217 local terms energy: -350.864373 where: bonds (distance) C4'-P energy: -69.368 bonds (distance) P-C4' energy: -67.237 flat angles C4'-P-C4' energy: -74.125 flat angles P-C4'-P energy: -45.460 tors. eta vs tors. theta energy: -94.674 Dist. restrs. and SS energy: 7.674 (S_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: 116 Temperature: 0.950000 Total energy: -1095.658838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.658838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.525864 (E_RNA) where: Base-Base interactions energy: -769.808 where: short stacking energy: -298.747 Base-Backbone interact. energy: -2.504 local terms energy: -324.213897 where: bonds (distance) C4'-P energy: -60.050 bonds (distance) P-C4' energy: -70.344 flat angles C4'-P-C4' energy: -63.300 flat angles P-C4'-P energy: -50.831 tors. eta vs tors. theta energy: -79.690 Dist. restrs. and SS energy: 0.867 (S_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: 116 Temperature: 1.000000 Total energy: -1032.063891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.063891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.409810 (E_RNA) where: Base-Base interactions energy: -713.357 where: short stacking energy: -319.247 Base-Backbone interact. energy: -0.559 local terms energy: -324.494172 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -67.720 flat angles C4'-P-C4' energy: -69.752 flat angles P-C4'-P energy: -48.072 tors. eta vs tors. theta energy: -96.575 Dist. restrs. and SS energy: 6.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1000.884548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.884548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.974520 (E_RNA) where: Base-Base interactions energy: -704.187 where: short stacking energy: -273.465 Base-Backbone interact. energy: 0.902 local terms energy: -304.689155 where: bonds (distance) C4'-P energy: -55.418 bonds (distance) P-C4' energy: -64.007 flat angles C4'-P-C4' energy: -72.581 flat angles P-C4'-P energy: -40.336 tors. eta vs tors. theta energy: -72.347 Dist. restrs. and SS energy: 7.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -941.279684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.279684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.302552 (E_RNA) where: Base-Base interactions energy: -636.905 where: short stacking energy: -283.552 Base-Backbone interact. energy: -0.777 local terms energy: -310.621165 where: bonds (distance) C4'-P energy: -57.175 bonds (distance) P-C4' energy: -55.296 flat angles C4'-P-C4' energy: -71.320 flat angles P-C4'-P energy: -45.998 tors. eta vs tors. theta energy: -80.832 Dist. restrs. and SS energy: 7.023 (S_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: 116 Temperature: 1.150000 Total energy: -942.030540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.030540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.083547 (E_RNA) where: Base-Base interactions energy: -642.954 where: short stacking energy: -265.879 Base-Backbone interact. energy: -0.862 local terms energy: -300.267591 where: bonds (distance) C4'-P energy: -50.459 bonds (distance) P-C4' energy: -71.240 flat angles C4'-P-C4' energy: -56.589 flat angles P-C4'-P energy: -47.186 tors. eta vs tors. theta energy: -74.793 Dist. restrs. and SS energy: 2.053 (S_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: 116 Temperature: 1.200000 Total energy: -908.511742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.511742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.401746 (E_RNA) where: Base-Base interactions energy: -617.157 where: short stacking energy: -258.927 Base-Backbone interact. energy: -0.111 local terms energy: -293.133737 where: bonds (distance) C4'-P energy: -64.296 bonds (distance) P-C4' energy: -66.605 flat angles C4'-P-C4' energy: -53.449 flat angles P-C4'-P energy: -35.774 tors. eta vs tors. theta energy: -73.010 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -839.295342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.295342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.139574 (E_RNA) where: Base-Base interactions energy: -556.918 where: short stacking energy: -254.538 Base-Backbone interact. energy: -1.816 local terms energy: -281.406324 where: bonds (distance) C4'-P energy: -61.804 bonds (distance) P-C4' energy: -57.409 flat angles C4'-P-C4' energy: -52.926 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -75.922 Dist. restrs. and SS energy: 0.844 (S_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: 116 Temperature: 1.300000 Total energy: -832.643051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.643051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.352867 (E_RNA) where: Base-Base interactions energy: -564.857 where: short stacking energy: -222.989 Base-Backbone interact. energy: -0.637 local terms energy: -267.858106 where: bonds (distance) C4'-P energy: -42.965 bonds (distance) P-C4' energy: -62.241 flat angles C4'-P-C4' energy: -57.077 flat angles P-C4'-P energy: -43.998 tors. eta vs tors. theta energy: -61.577 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -775.837883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.837883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.253793 (E_RNA) where: Base-Base interactions energy: -524.465 where: short stacking energy: -209.193 Base-Backbone interact. energy: 1.132 local terms energy: -252.920790 where: bonds (distance) C4'-P energy: -57.855 bonds (distance) P-C4' energy: -58.490 flat angles C4'-P-C4' energy: -50.429 flat angles P-C4'-P energy: -40.802 tors. eta vs tors. theta energy: -45.344 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1128.162090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.162090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.669499 (E_RNA) where: Base-Base interactions energy: -784.422 where: short stacking energy: -338.324 Base-Backbone interact. energy: -1.358 local terms energy: -349.889309 where: bonds (distance) C4'-P energy: -63.054 bonds (distance) P-C4' energy: -62.955 flat angles C4'-P-C4' energy: -77.522 flat angles P-C4'-P energy: -48.576 tors. eta vs tors. theta energy: -97.782 Dist. restrs. and SS energy: 7.507 (S_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: 117 Temperature: 0.950000 Total energy: -1086.237597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.237597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.878631 (E_RNA) where: Base-Base interactions energy: -757.168 where: short stacking energy: -316.623 Base-Backbone interact. energy: -0.313 local terms energy: -329.397585 where: bonds (distance) C4'-P energy: -56.092 bonds (distance) P-C4' energy: -61.048 flat angles C4'-P-C4' energy: -75.642 flat angles P-C4'-P energy: -44.536 tors. eta vs tors. theta energy: -92.079 Dist. restrs. and SS energy: 0.641 (S_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: 117 Temperature: 1.000000 Total energy: -1019.656804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.656804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.046883 (E_RNA) where: Base-Base interactions energy: -695.916 where: short stacking energy: -307.441 Base-Backbone interact. energy: -0.747 local terms energy: -329.383058 where: bonds (distance) C4'-P energy: -56.900 bonds (distance) P-C4' energy: -62.520 flat angles C4'-P-C4' energy: -72.854 flat angles P-C4'-P energy: -44.381 tors. eta vs tors. theta energy: -92.727 Dist. restrs. and SS energy: 6.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -981.862699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.862699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.242851 (E_RNA) where: Base-Base interactions energy: -690.800 where: short stacking energy: -281.400 Base-Backbone interact. energy: 0.047 local terms energy: -297.490400 where: bonds (distance) C4'-P energy: -56.942 bonds (distance) P-C4' energy: -61.752 flat angles C4'-P-C4' energy: -62.416 flat angles P-C4'-P energy: -44.822 tors. eta vs tors. theta energy: -71.558 Dist. restrs. and SS energy: 6.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -946.264449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.264449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.830233 (E_RNA) where: Base-Base interactions energy: -650.203 where: short stacking energy: -281.506 Base-Backbone interact. energy: -0.616 local terms energy: -302.011580 where: bonds (distance) C4'-P energy: -52.226 bonds (distance) P-C4' energy: -51.128 flat angles C4'-P-C4' energy: -65.131 flat angles P-C4'-P energy: -50.251 tors. eta vs tors. theta energy: -83.276 Dist. restrs. and SS energy: 6.566 (S_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: 117 Temperature: 1.150000 Total energy: -914.758545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.758545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.275856 (E_RNA) where: Base-Base interactions energy: -615.867 where: short stacking energy: -259.870 Base-Backbone interact. energy: 0.132 local terms energy: -301.540762 where: bonds (distance) C4'-P energy: -57.687 bonds (distance) P-C4' energy: -61.918 flat angles C4'-P-C4' energy: -59.475 flat angles P-C4'-P energy: -41.434 tors. eta vs tors. theta energy: -81.026 Dist. restrs. and SS energy: 2.517 (S_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: 117 Temperature: 1.200000 Total energy: -908.183246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.183246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.445458 (E_RNA) where: Base-Base interactions energy: -611.074 where: short stacking energy: -267.448 Base-Backbone interact. energy: -0.456 local terms energy: -297.915927 where: bonds (distance) C4'-P energy: -55.616 bonds (distance) P-C4' energy: -58.667 flat angles C4'-P-C4' energy: -65.437 flat angles P-C4'-P energy: -35.582 tors. eta vs tors. theta energy: -82.614 Dist. restrs. and SS energy: 1.262 (S_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: 117 Temperature: 1.250000 Total energy: -853.763596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.763596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.634651 (E_RNA) where: Base-Base interactions energy: -570.329 where: short stacking energy: -238.685 Base-Backbone interact. energy: -0.344 local terms energy: -283.961633 where: bonds (distance) C4'-P energy: -57.156 bonds (distance) P-C4' energy: -53.435 flat angles C4'-P-C4' energy: -61.124 flat angles P-C4'-P energy: -45.328 tors. eta vs tors. theta energy: -66.918 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -787.484237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.484237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.933284 (E_RNA) where: Base-Base interactions energy: -541.728 where: short stacking energy: -239.446 Base-Backbone interact. energy: -0.619 local terms energy: -245.585687 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -53.007 flat angles C4'-P-C4' energy: -56.389 flat angles P-C4'-P energy: -47.880 tors. eta vs tors. theta energy: -58.876 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -732.476360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.476360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.739180 (E_RNA) where: Base-Base interactions energy: -506.283 where: short stacking energy: -210.248 Base-Backbone interact. energy: 0.969 local terms energy: -235.425813 where: bonds (distance) C4'-P energy: -49.907 bonds (distance) P-C4' energy: -48.399 flat angles C4'-P-C4' energy: -44.360 flat angles P-C4'-P energy: -44.318 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 8.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1129.094250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.094250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.038785 (E_RNA) where: Base-Base interactions energy: -771.180 where: short stacking energy: -332.111 Base-Backbone interact. energy: -0.472 local terms energy: -363.386878 where: bonds (distance) C4'-P energy: -67.287 bonds (distance) P-C4' energy: -64.832 flat angles C4'-P-C4' energy: -73.201 flat angles P-C4'-P energy: -56.247 tors. eta vs tors. theta energy: -101.820 Dist. restrs. and SS energy: 5.945 (S_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: 118 Temperature: 0.950000 Total energy: -1068.935255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.935255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.247617 (E_RNA) where: Base-Base interactions energy: -726.889 where: short stacking energy: -306.438 Base-Backbone interact. energy: -1.499 local terms energy: -340.859854 where: bonds (distance) C4'-P energy: -65.001 bonds (distance) P-C4' energy: -65.920 flat angles C4'-P-C4' energy: -75.642 flat angles P-C4'-P energy: -47.970 tors. eta vs tors. theta energy: -86.327 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1001.780072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.780072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.964367 (E_RNA) where: Base-Base interactions energy: -689.380 where: short stacking energy: -290.996 Base-Backbone interact. energy: 0.709 local terms energy: -319.293578 where: bonds (distance) C4'-P energy: -60.618 bonds (distance) P-C4' energy: -61.634 flat angles C4'-P-C4' energy: -63.778 flat angles P-C4'-P energy: -49.441 tors. eta vs tors. theta energy: -83.823 Dist. restrs. and SS energy: 6.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -957.256682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.256682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.055122 (E_RNA) where: Base-Base interactions energy: -650.249 where: short stacking energy: -275.155 Base-Backbone interact. energy: -1.158 local terms energy: -312.647783 where: bonds (distance) C4'-P energy: -60.211 bonds (distance) P-C4' energy: -63.925 flat angles C4'-P-C4' energy: -62.838 flat angles P-C4'-P energy: -49.711 tors. eta vs tors. theta energy: -75.963 Dist. restrs. and SS energy: 6.798 (S_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: 118 Temperature: 1.100000 Total energy: -925.401439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.401439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.210279 (E_RNA) where: Base-Base interactions energy: -645.493 where: short stacking energy: -276.624 Base-Backbone interact. energy: 1.195 local terms energy: -282.912224 where: bonds (distance) C4'-P energy: -51.392 bonds (distance) P-C4' energy: -61.118 flat angles C4'-P-C4' energy: -65.384 flat angles P-C4'-P energy: -41.552 tors. eta vs tors. theta energy: -63.466 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -927.119676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.119676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.807015 (E_RNA) where: Base-Base interactions energy: -622.539 where: short stacking energy: -257.264 Base-Backbone interact. energy: -0.117 local terms energy: -311.150795 where: bonds (distance) C4'-P energy: -59.646 bonds (distance) P-C4' energy: -65.412 flat angles C4'-P-C4' energy: -72.605 flat angles P-C4'-P energy: -47.624 tors. eta vs tors. theta energy: -65.863 Dist. restrs. and SS energy: 6.687 (S_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: 118 Temperature: 1.200000 Total energy: -881.780876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.780876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.313403 (E_RNA) where: Base-Base interactions energy: -596.778 where: short stacking energy: -255.862 Base-Backbone interact. energy: -1.115 local terms energy: -286.420579 where: bonds (distance) C4'-P energy: -49.806 bonds (distance) P-C4' energy: -60.013 flat angles C4'-P-C4' energy: -68.813 flat angles P-C4'-P energy: -35.138 tors. eta vs tors. theta energy: -72.651 Dist. restrs. and SS energy: 2.533 (S_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: 118 Temperature: 1.250000 Total energy: -831.609376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.609376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.863801 (E_RNA) where: Base-Base interactions energy: -564.529 where: short stacking energy: -243.928 Base-Backbone interact. energy: -0.667 local terms energy: -267.667955 where: bonds (distance) C4'-P energy: -49.190 bonds (distance) P-C4' energy: -60.342 flat angles C4'-P-C4' energy: -55.551 flat angles P-C4'-P energy: -42.682 tors. eta vs tors. theta energy: -59.903 Dist. restrs. and SS energy: 1.254 (S_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: 118 Temperature: 1.300000 Total energy: -725.419475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.419475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.861094 (E_RNA) where: Base-Base interactions energy: -507.534 where: short stacking energy: -205.601 Base-Backbone interact. energy: -1.154 local terms energy: -222.172489 where: bonds (distance) C4'-P energy: -35.218 bonds (distance) P-C4' energy: -48.312 flat angles C4'-P-C4' energy: -69.889 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -40.886 Dist. restrs. and SS energy: 5.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -737.982446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.982446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.059989 (E_RNA) where: Base-Base interactions energy: -487.692 where: short stacking energy: -188.654 Base-Backbone interact. energy: -3.160 local terms energy: -249.207680 where: bonds (distance) C4'-P energy: -65.439 bonds (distance) P-C4' energy: -57.126 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1119.450541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.450541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.199587 (E_RNA) where: Base-Base interactions energy: -779.236 where: short stacking energy: -343.299 Base-Backbone interact. energy: -0.779 local terms energy: -348.183955 where: bonds (distance) C4'-P energy: -63.778 bonds (distance) P-C4' energy: -61.363 flat angles C4'-P-C4' energy: -77.417 flat angles P-C4'-P energy: -39.660 tors. eta vs tors. theta energy: -105.966 Dist. restrs. and SS energy: 8.749 (S_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: 119 Temperature: 0.950000 Total energy: -1063.448351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.448351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.839663 (E_RNA) where: Base-Base interactions energy: -740.526 where: short stacking energy: -281.393 Base-Backbone interact. energy: -2.368 local terms energy: -320.946280 where: bonds (distance) C4'-P energy: -56.773 bonds (distance) P-C4' energy: -66.334 flat angles C4'-P-C4' energy: -70.823 flat angles P-C4'-P energy: -46.806 tors. eta vs tors. theta energy: -80.210 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1023.422339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.422339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.738575 (E_RNA) where: Base-Base interactions energy: -706.075 where: short stacking energy: -306.769 Base-Backbone interact. energy: -1.239 local terms energy: -322.424763 where: bonds (distance) C4'-P energy: -48.558 bonds (distance) P-C4' energy: -63.523 flat angles C4'-P-C4' energy: -66.826 flat angles P-C4'-P energy: -57.009 tors. eta vs tors. theta energy: -86.509 Dist. restrs. and SS energy: 6.316 (S_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: 119 Temperature: 1.050000 Total energy: -970.030600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.030600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.919109 (E_RNA) where: Base-Base interactions energy: -664.249 where: short stacking energy: -279.060 Base-Backbone interact. energy: -0.500 local terms energy: -307.170124 where: bonds (distance) C4'-P energy: -64.603 bonds (distance) P-C4' energy: -53.434 flat angles C4'-P-C4' energy: -72.498 flat angles P-C4'-P energy: -39.997 tors. eta vs tors. theta energy: -76.638 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -924.788845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.788845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.559552 (E_RNA) where: Base-Base interactions energy: -634.145 where: short stacking energy: -264.743 Base-Backbone interact. energy: -1.209 local terms energy: -295.206081 where: bonds (distance) C4'-P energy: -59.392 bonds (distance) P-C4' energy: -61.178 flat angles C4'-P-C4' energy: -58.539 flat angles P-C4'-P energy: -44.958 tors. eta vs tors. theta energy: -71.139 Dist. restrs. and SS energy: 5.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -916.651471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.651471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.826500 (E_RNA) where: Base-Base interactions energy: -606.237 where: short stacking energy: -250.500 Base-Backbone interact. energy: -1.059 local terms energy: -311.530611 where: bonds (distance) C4'-P energy: -59.290 bonds (distance) P-C4' energy: -67.043 flat angles C4'-P-C4' energy: -63.667 flat angles P-C4'-P energy: -47.810 tors. eta vs tors. theta energy: -73.720 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -879.048766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.048766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.278432 (E_RNA) where: Base-Base interactions energy: -618.529 where: short stacking energy: -270.276 Base-Backbone interact. energy: -0.035 local terms energy: -265.714586 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -60.015 flat angles C4'-P-C4' energy: -59.208 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -74.793 Dist. restrs. and SS energy: 5.230 (S_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: 119 Temperature: 1.250000 Total energy: -827.898565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.898565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.475821 (E_RNA) where: Base-Base interactions energy: -556.422 where: short stacking energy: -234.176 Base-Backbone interact. energy: -0.406 local terms energy: -273.648025 where: bonds (distance) C4'-P energy: -53.334 bonds (distance) P-C4' energy: -58.582 flat angles C4'-P-C4' energy: -51.215 flat angles P-C4'-P energy: -40.943 tors. eta vs tors. theta energy: -69.574 Dist. restrs. and SS energy: 2.577 (S_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: 119 Temperature: 1.300000 Total energy: -731.287594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.287594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.409900 (E_RNA) where: Base-Base interactions energy: -501.216 where: short stacking energy: -194.051 Base-Backbone interact. energy: 0.185 local terms energy: -231.379611 where: bonds (distance) C4'-P energy: -48.776 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -59.642 flat angles P-C4'-P energy: -44.992 tors. eta vs tors. theta energy: -33.755 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -703.124198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.124198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.211786 (E_RNA) where: Base-Base interactions energy: -484.250 where: short stacking energy: -211.389 Base-Backbone interact. energy: -1.055 local terms energy: -223.906481 where: bonds (distance) C4'-P energy: -37.008 bonds (distance) P-C4' energy: -39.912 flat angles C4'-P-C4' energy: -59.375 flat angles P-C4'-P energy: -35.820 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: 6.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1141.985547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.985547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.555883 (E_RNA) where: Base-Base interactions energy: -780.000 where: short stacking energy: -337.884 Base-Backbone interact. energy: -1.136 local terms energy: -366.420186 where: bonds (distance) C4'-P energy: -74.406 bonds (distance) P-C4' energy: -71.306 flat angles C4'-P-C4' energy: -67.959 flat angles P-C4'-P energy: -56.450 tors. eta vs tors. theta energy: -96.298 Dist. restrs. and SS energy: 5.570 (S_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: 120 Temperature: 0.950000 Total energy: -1070.980162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.980162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.416696 (E_RNA) where: Base-Base interactions energy: -728.836 where: short stacking energy: -304.762 Base-Backbone interact. energy: -3.159 local terms energy: -340.421555 where: bonds (distance) C4'-P energy: -65.471 bonds (distance) P-C4' energy: -72.492 flat angles C4'-P-C4' energy: -75.329 flat angles P-C4'-P energy: -44.087 tors. eta vs tors. theta energy: -83.042 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1007.340003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.340003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.681628 (E_RNA) where: Base-Base interactions energy: -680.278 where: short stacking energy: -305.524 Base-Backbone interact. energy: -0.557 local terms energy: -333.845686 where: bonds (distance) C4'-P energy: -59.494 bonds (distance) P-C4' energy: -66.736 flat angles C4'-P-C4' energy: -73.427 flat angles P-C4'-P energy: -51.287 tors. eta vs tors. theta energy: -82.902 Dist. restrs. and SS energy: 7.342 (S_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: 120 Temperature: 1.050000 Total energy: -971.915916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.915916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.227951 (E_RNA) where: Base-Base interactions energy: -667.350 where: short stacking energy: -261.254 Base-Backbone interact. energy: 0.181 local terms energy: -307.058798 where: bonds (distance) C4'-P energy: -63.143 bonds (distance) P-C4' energy: -67.455 flat angles C4'-P-C4' energy: -61.663 flat angles P-C4'-P energy: -41.049 tors. eta vs tors. theta energy: -73.749 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -949.498584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.498584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.716442 (E_RNA) where: Base-Base interactions energy: -648.144 where: short stacking energy: -265.655 Base-Backbone interact. energy: -0.555 local terms energy: -303.017204 where: bonds (distance) C4'-P energy: -62.946 bonds (distance) P-C4' energy: -59.147 flat angles C4'-P-C4' energy: -61.763 flat angles P-C4'-P energy: -47.365 tors. eta vs tors. theta energy: -71.796 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -912.015205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.015205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.088718 (E_RNA) where: Base-Base interactions energy: -612.705 where: short stacking energy: -263.962 Base-Backbone interact. energy: -0.447 local terms energy: -305.936050 where: bonds (distance) C4'-P energy: -44.964 bonds (distance) P-C4' energy: -71.181 flat angles C4'-P-C4' energy: -70.682 flat angles P-C4'-P energy: -48.001 tors. eta vs tors. theta energy: -71.108 Dist. restrs. and SS energy: 7.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -896.774514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.774514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.341916 (E_RNA) where: Base-Base interactions energy: -622.478 where: short stacking energy: -254.848 Base-Backbone interact. energy: -0.219 local terms energy: -280.644723 where: bonds (distance) C4'-P energy: -48.728 bonds (distance) P-C4' energy: -49.957 flat angles C4'-P-C4' energy: -65.401 flat angles P-C4'-P energy: -44.715 tors. eta vs tors. theta energy: -71.843 Dist. restrs. and SS energy: 6.567 (S_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: 120 Temperature: 1.250000 Total energy: -773.518552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.518552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.156374 (E_RNA) where: Base-Base interactions energy: -521.999 where: short stacking energy: -219.842 Base-Backbone interact. energy: -0.427 local terms energy: -256.730463 where: bonds (distance) C4'-P energy: -59.001 bonds (distance) P-C4' energy: -57.874 flat angles C4'-P-C4' energy: -54.280 flat angles P-C4'-P energy: -33.027 tors. eta vs tors. theta energy: -52.549 Dist. restrs. and SS energy: 5.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -773.760533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.760533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.083067 (E_RNA) where: Base-Base interactions energy: -510.294 where: short stacking energy: -208.101 Base-Backbone interact. energy: 1.287 local terms energy: -269.076161 where: bonds (distance) C4'-P energy: -61.751 bonds (distance) P-C4' energy: -63.331 flat angles C4'-P-C4' energy: -57.181 flat angles P-C4'-P energy: -40.467 tors. eta vs tors. theta energy: -46.346 Dist. restrs. and SS energy: 4.323 (S_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: 120 Temperature: 1.350000 Total energy: -684.797185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.797185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.255100 (E_RNA) where: Base-Base interactions energy: -469.268 where: short stacking energy: -186.206 Base-Backbone interact. energy: -1.747 local terms energy: -220.240844 where: bonds (distance) C4'-P energy: -52.122 bonds (distance) P-C4' energy: -42.262 flat angles C4'-P-C4' energy: -51.732 flat angles P-C4'-P energy: -36.724 tors. eta vs tors. theta energy: -37.400 Dist. restrs. and SS energy: 6.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1143.014471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.014471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.221147 (E_RNA) where: Base-Base interactions energy: -790.308 where: short stacking energy: -344.029 Base-Backbone interact. energy: -0.731 local terms energy: -357.181940 where: bonds (distance) C4'-P energy: -65.343 bonds (distance) P-C4' energy: -62.764 flat angles C4'-P-C4' energy: -76.758 flat angles P-C4'-P energy: -47.280 tors. eta vs tors. theta energy: -105.037 Dist. restrs. and SS energy: 5.207 (S_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: 121 Temperature: 0.950000 Total energy: -1067.546349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.546349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.718897 (E_RNA) where: Base-Base interactions energy: -748.120 where: short stacking energy: -306.615 Base-Backbone interact. energy: -1.493 local terms energy: -318.105753 where: bonds (distance) C4'-P energy: -52.581 bonds (distance) P-C4' energy: -59.791 flat angles C4'-P-C4' energy: -72.569 flat angles P-C4'-P energy: -49.286 tors. eta vs tors. theta energy: -83.878 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -999.645843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.645843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.900977 (E_RNA) where: Base-Base interactions energy: -689.012 where: short stacking energy: -298.161 Base-Backbone interact. energy: -1.402 local terms energy: -315.486946 where: bonds (distance) C4'-P energy: -58.113 bonds (distance) P-C4' energy: -59.021 flat angles C4'-P-C4' energy: -69.414 flat angles P-C4'-P energy: -42.923 tors. eta vs tors. theta energy: -86.016 Dist. restrs. and SS energy: 6.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -956.952184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.952184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.283184 (E_RNA) where: Base-Base interactions energy: -644.672 where: short stacking energy: -286.802 Base-Backbone interact. energy: -0.845 local terms energy: -313.765959 where: bonds (distance) C4'-P energy: -53.241 bonds (distance) P-C4' energy: -67.217 flat angles C4'-P-C4' energy: -64.813 flat angles P-C4'-P energy: -46.774 tors. eta vs tors. theta energy: -81.721 Dist. restrs. and SS energy: 2.331 (S_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: 121 Temperature: 1.100000 Total energy: -944.433261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.433261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.160208 (E_RNA) where: Base-Base interactions energy: -638.376 where: short stacking energy: -269.543 Base-Backbone interact. energy: -0.549 local terms energy: -307.235161 where: bonds (distance) C4'-P energy: -55.315 bonds (distance) P-C4' energy: -55.936 flat angles C4'-P-C4' energy: -75.881 flat angles P-C4'-P energy: -44.477 tors. eta vs tors. theta energy: -75.626 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -939.237262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.237262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.894835 (E_RNA) where: Base-Base interactions energy: -634.720 where: short stacking energy: -291.301 Base-Backbone interact. energy: -0.839 local terms energy: -310.335649 where: bonds (distance) C4'-P energy: -62.081 bonds (distance) P-C4' energy: -55.458 flat angles C4'-P-C4' energy: -70.101 flat angles P-C4'-P energy: -31.238 tors. eta vs tors. theta energy: -91.458 Dist. restrs. and SS energy: 6.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -890.161107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.161107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.369546 (E_RNA) where: Base-Base interactions energy: -616.362 where: short stacking energy: -276.137 Base-Backbone interact. energy: -0.764 local terms energy: -279.244011 where: bonds (distance) C4'-P energy: -58.441 bonds (distance) P-C4' energy: -56.701 flat angles C4'-P-C4' energy: -50.518 flat angles P-C4'-P energy: -37.935 tors. eta vs tors. theta energy: -75.649 Dist. restrs. and SS energy: 6.208 (S_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: 121 Temperature: 1.250000 Total energy: -803.359524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.359524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.157804 (E_RNA) where: Base-Base interactions energy: -552.485 where: short stacking energy: -237.597 Base-Backbone interact. energy: 0.197 local terms energy: -256.869911 where: bonds (distance) C4'-P energy: -43.427 bonds (distance) P-C4' energy: -48.062 flat angles C4'-P-C4' energy: -61.121 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -71.030 Dist. restrs. and SS energy: 5.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -767.054434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.054434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.623842 (E_RNA) where: Base-Base interactions energy: -517.812 where: short stacking energy: -207.318 Base-Backbone interact. energy: 2.475 local terms energy: -252.286223 where: bonds (distance) C4'-P energy: -48.444 bonds (distance) P-C4' energy: -53.682 flat angles C4'-P-C4' energy: -62.633 flat angles P-C4'-P energy: -43.169 tors. eta vs tors. theta energy: -44.359 Dist. restrs. and SS energy: 0.569 (S_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: 121 Temperature: 1.350000 Total energy: -663.434167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.434167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.370972 (E_RNA) where: Base-Base interactions energy: -455.986 where: short stacking energy: -183.196 Base-Backbone interact. energy: -1.648 local terms energy: -223.736993 where: bonds (distance) C4'-P energy: -47.360 bonds (distance) P-C4' energy: -52.389 flat angles C4'-P-C4' energy: -49.642 flat angles P-C4'-P energy: -40.734 tors. eta vs tors. theta energy: -33.612 Dist. restrs. and SS energy: 17.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1121.276803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.276803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.225064 (E_RNA) where: Base-Base interactions energy: -766.303 where: short stacking energy: -340.294 Base-Backbone interact. energy: -1.125 local terms energy: -360.797044 where: bonds (distance) C4'-P energy: -57.628 bonds (distance) P-C4' energy: -66.987 flat angles C4'-P-C4' energy: -74.787 flat angles P-C4'-P energy: -57.963 tors. eta vs tors. theta energy: -103.431 Dist. restrs. and SS energy: 6.948 (S_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: 122 Temperature: 0.950000 Total energy: -1060.137749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.137749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.693188 (E_RNA) where: Base-Base interactions energy: -734.702 where: short stacking energy: -306.082 Base-Backbone interact. energy: -1.387 local terms energy: -324.604026 where: bonds (distance) C4'-P energy: -61.969 bonds (distance) P-C4' energy: -53.166 flat angles C4'-P-C4' energy: -71.102 flat angles P-C4'-P energy: -56.489 tors. eta vs tors. theta energy: -81.878 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1046.072831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.072831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.769351 (E_RNA) where: Base-Base interactions energy: -726.145 where: short stacking energy: -310.891 Base-Backbone interact. energy: -1.389 local terms energy: -325.235800 where: bonds (distance) C4'-P energy: -62.493 bonds (distance) P-C4' energy: -64.287 flat angles C4'-P-C4' energy: -63.983 flat angles P-C4'-P energy: -52.239 tors. eta vs tors. theta energy: -82.234 Dist. restrs. and SS energy: 6.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -965.458434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.458434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.256919 (E_RNA) where: Base-Base interactions energy: -661.599 where: short stacking energy: -290.694 Base-Backbone interact. energy: 0.414 local terms energy: -306.071142 where: bonds (distance) C4'-P energy: -56.596 bonds (distance) P-C4' energy: -60.878 flat angles C4'-P-C4' energy: -69.674 flat angles P-C4'-P energy: -40.945 tors. eta vs tors. theta energy: -77.978 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -943.890637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.890637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.670267 (E_RNA) where: Base-Base interactions energy: -651.716 where: short stacking energy: -279.422 Base-Backbone interact. energy: -0.735 local terms energy: -298.219527 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -48.178 flat angles C4'-P-C4' energy: -67.216 flat angles P-C4'-P energy: -50.710 tors. eta vs tors. theta energy: -87.250 Dist. restrs. and SS energy: 6.780 (S_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: 122 Temperature: 1.150000 Total energy: -948.016885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.016885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.839240 (E_RNA) where: Base-Base interactions energy: -643.919 where: short stacking energy: -294.102 Base-Backbone interact. energy: 0.199 local terms energy: -311.118986 where: bonds (distance) C4'-P energy: -50.862 bonds (distance) P-C4' energy: -54.353 flat angles C4'-P-C4' energy: -70.019 flat angles P-C4'-P energy: -45.035 tors. eta vs tors. theta energy: -90.850 Dist. restrs. and SS energy: 6.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -902.393103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.393103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.630869 (E_RNA) where: Base-Base interactions energy: -608.404 where: short stacking energy: -255.188 Base-Backbone interact. energy: -0.491 local terms energy: -298.735733 where: bonds (distance) C4'-P energy: -50.648 bonds (distance) P-C4' energy: -53.669 flat angles C4'-P-C4' energy: -69.736 flat angles P-C4'-P energy: -42.532 tors. eta vs tors. theta energy: -82.151 Dist. restrs. and SS energy: 5.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -756.216477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.216477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.122463 (E_RNA) where: Base-Base interactions energy: -519.825 where: short stacking energy: -232.076 Base-Backbone interact. energy: -0.293 local terms energy: -242.004325 where: bonds (distance) C4'-P energy: -45.237 bonds (distance) P-C4' energy: -48.483 flat angles C4'-P-C4' energy: -53.774 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -59.535 Dist. restrs. and SS energy: 5.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -767.136761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.136761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.034077 (E_RNA) where: Base-Base interactions energy: -529.350 where: short stacking energy: -217.206 Base-Backbone interact. energy: -1.201 local terms energy: -241.482834 where: bonds (distance) C4'-P energy: -48.583 bonds (distance) P-C4' energy: -60.337 flat angles C4'-P-C4' energy: -46.302 flat angles P-C4'-P energy: -30.798 tors. eta vs tors. theta energy: -55.463 Dist. restrs. and SS energy: 4.897 (S_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: 122 Temperature: 1.350000 Total energy: -704.963584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.963584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.901442 (E_RNA) where: Base-Base interactions energy: -494.474 where: short stacking energy: -197.824 Base-Backbone interact. energy: 4.955 local terms energy: -224.382747 where: bonds (distance) C4'-P energy: -50.445 bonds (distance) P-C4' energy: -49.424 flat angles C4'-P-C4' energy: -57.894 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: 8.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1129.823011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.823011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.231124 (E_RNA) where: Base-Base interactions energy: -774.257 where: short stacking energy: -336.676 Base-Backbone interact. energy: -0.939 local terms energy: -361.034592 where: bonds (distance) C4'-P energy: -63.523 bonds (distance) P-C4' energy: -64.281 flat angles C4'-P-C4' energy: -73.358 flat angles P-C4'-P energy: -55.622 tors. eta vs tors. theta energy: -104.250 Dist. restrs. and SS energy: 6.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1066.557395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.557395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.210278 (E_RNA) where: Base-Base interactions energy: -729.834 where: short stacking energy: -303.118 Base-Backbone interact. energy: -0.884 local terms energy: -341.491711 where: bonds (distance) C4'-P energy: -66.492 bonds (distance) P-C4' energy: -70.860 flat angles C4'-P-C4' energy: -65.938 flat angles P-C4'-P energy: -47.081 tors. eta vs tors. theta energy: -91.120 Dist. restrs. and SS energy: 5.653 (S_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: 123 Temperature: 1.000000 Total energy: -1063.247740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.247740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.129296 (E_RNA) where: Base-Base interactions energy: -747.173 where: short stacking energy: -294.254 Base-Backbone interact. energy: -3.762 local terms energy: -313.194484 where: bonds (distance) C4'-P energy: -60.110 bonds (distance) P-C4' energy: -52.884 flat angles C4'-P-C4' energy: -65.140 flat angles P-C4'-P energy: -52.109 tors. eta vs tors. theta energy: -82.951 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -982.610841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.610841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.249857 (E_RNA) where: Base-Base interactions energy: -667.721 where: short stacking energy: -288.673 Base-Backbone interact. energy: 1.540 local terms energy: -322.069173 where: bonds (distance) C4'-P energy: -66.818 bonds (distance) P-C4' energy: -67.466 flat angles C4'-P-C4' energy: -58.724 flat angles P-C4'-P energy: -47.106 tors. eta vs tors. theta energy: -81.956 Dist. restrs. and SS energy: 5.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -942.056410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.056410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.699709 (E_RNA) where: Base-Base interactions energy: -653.906 where: short stacking energy: -281.793 Base-Backbone interact. energy: -1.967 local terms energy: -287.826525 where: bonds (distance) C4'-P energy: -53.550 bonds (distance) P-C4' energy: -60.809 flat angles C4'-P-C4' energy: -65.096 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -79.133 Dist. restrs. and SS energy: 1.643 (S_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: 123 Temperature: 1.150000 Total energy: -934.104876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.104876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.556174 (E_RNA) where: Base-Base interactions energy: -641.451 where: short stacking energy: -294.007 Base-Backbone interact. energy: -1.112 local terms energy: -297.993767 where: bonds (distance) C4'-P energy: -50.708 bonds (distance) P-C4' energy: -56.447 flat angles C4'-P-C4' energy: -65.352 flat angles P-C4'-P energy: -41.504 tors. eta vs tors. theta energy: -83.984 Dist. restrs. and SS energy: 6.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -897.796544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.796544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.036445 (E_RNA) where: Base-Base interactions energy: -609.483 where: short stacking energy: -252.518 Base-Backbone interact. energy: -1.698 local terms energy: -292.855603 where: bonds (distance) C4'-P energy: -47.634 bonds (distance) P-C4' energy: -61.197 flat angles C4'-P-C4' energy: -61.121 flat angles P-C4'-P energy: -46.070 tors. eta vs tors. theta energy: -76.833 Dist. restrs. and SS energy: 6.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -796.801196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.801196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.503760 (E_RNA) where: Base-Base interactions energy: -556.199 where: short stacking energy: -230.253 Base-Backbone interact. energy: -0.613 local terms energy: -242.692401 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -58.619 flat angles C4'-P-C4' energy: -46.354 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -63.257 Dist. restrs. and SS energy: 2.703 (S_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: 123 Temperature: 1.300000 Total energy: -761.779029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.779029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.256835 (E_RNA) where: Base-Base interactions energy: -519.089 where: short stacking energy: -220.984 Base-Backbone interact. energy: -0.739 local terms energy: -242.428814 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -45.661 flat angles C4'-P-C4' energy: -58.795 flat angles P-C4'-P energy: -36.816 tors. eta vs tors. theta energy: -59.202 Dist. restrs. and SS energy: 0.478 (S_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: 123 Temperature: 1.350000 Total energy: -716.729141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.729141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.583064 (E_RNA) where: Base-Base interactions energy: -515.650 where: short stacking energy: -189.517 Base-Backbone interact. energy: 0.505 local terms energy: -203.438840 where: bonds (distance) C4'-P energy: -52.343 bonds (distance) P-C4' energy: -34.633 flat angles C4'-P-C4' energy: -47.709 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -34.923 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1129.974365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.974365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.369619 (E_RNA) where: Base-Base interactions energy: -775.324 where: short stacking energy: -343.143 Base-Backbone interact. energy: -0.297 local terms energy: -359.748117 where: bonds (distance) C4'-P energy: -64.399 bonds (distance) P-C4' energy: -62.589 flat angles C4'-P-C4' energy: -76.013 flat angles P-C4'-P energy: -55.455 tors. eta vs tors. theta energy: -101.291 Dist. restrs. and SS energy: 5.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1089.617291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.617291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.704364 (E_RNA) where: Base-Base interactions energy: -768.524 where: short stacking energy: -321.228 Base-Backbone interact. energy: 0.339 local terms energy: -327.519946 where: bonds (distance) C4'-P energy: -61.807 bonds (distance) P-C4' energy: -52.341 flat angles C4'-P-C4' energy: -76.137 flat angles P-C4'-P energy: -48.458 tors. eta vs tors. theta energy: -88.778 Dist. restrs. and SS energy: 6.087 (S_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: 124 Temperature: 1.000000 Total energy: -1088.520409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.520409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.172645 (E_RNA) where: Base-Base interactions energy: -744.446 where: short stacking energy: -304.158 Base-Backbone interact. energy: 0.871 local terms energy: -345.597965 where: bonds (distance) C4'-P energy: -68.386 bonds (distance) P-C4' energy: -68.814 flat angles C4'-P-C4' energy: -67.382 flat angles P-C4'-P energy: -52.086 tors. eta vs tors. theta energy: -88.930 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -979.193509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.193509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.329434 (E_RNA) where: Base-Base interactions energy: -657.011 where: short stacking energy: -286.227 Base-Backbone interact. energy: -1.199 local terms energy: -328.120103 where: bonds (distance) C4'-P energy: -61.049 bonds (distance) P-C4' energy: -68.906 flat angles C4'-P-C4' energy: -71.586 flat angles P-C4'-P energy: -47.314 tors. eta vs tors. theta energy: -79.266 Dist. restrs. and SS energy: 7.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -927.893031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.893031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.417023 (E_RNA) where: Base-Base interactions energy: -609.404 where: short stacking energy: -260.070 Base-Backbone interact. energy: -0.792 local terms energy: -318.220962 where: bonds (distance) C4'-P energy: -72.849 bonds (distance) P-C4' energy: -67.765 flat angles C4'-P-C4' energy: -57.015 flat angles P-C4'-P energy: -50.266 tors. eta vs tors. theta energy: -70.326 Dist. restrs. and SS energy: 0.524 (S_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: 124 Temperature: 1.150000 Total energy: -913.339798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.339798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.663083 (E_RNA) where: Base-Base interactions energy: -617.705 where: short stacking energy: -270.790 Base-Backbone interact. energy: 1.064 local terms energy: -301.022519 where: bonds (distance) C4'-P energy: -55.869 bonds (distance) P-C4' energy: -51.967 flat angles C4'-P-C4' energy: -68.915 flat angles P-C4'-P energy: -44.494 tors. eta vs tors. theta energy: -79.779 Dist. restrs. and SS energy: 4.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -826.786670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.786670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.344631 (E_RNA) where: Base-Base interactions energy: -551.709 where: short stacking energy: -229.351 Base-Backbone interact. energy: -0.051 local terms energy: -276.584420 where: bonds (distance) C4'-P energy: -55.943 bonds (distance) P-C4' energy: -57.855 flat angles C4'-P-C4' energy: -66.069 flat angles P-C4'-P energy: -35.447 tors. eta vs tors. theta energy: -61.270 Dist. restrs. and SS energy: 1.558 (S_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: 124 Temperature: 1.250000 Total energy: -861.953549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.953549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.290264 (E_RNA) where: Base-Base interactions energy: -591.999 where: short stacking energy: -251.253 Base-Backbone interact. energy: 1.298 local terms energy: -277.588972 where: bonds (distance) C4'-P energy: -50.452 bonds (distance) P-C4' energy: -50.237 flat angles C4'-P-C4' energy: -56.607 flat angles P-C4'-P energy: -40.949 tors. eta vs tors. theta energy: -79.343 Dist. restrs. and SS energy: 6.337 (S_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: 124 Temperature: 1.300000 Total energy: -784.221384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.221384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.360009 (E_RNA) where: Base-Base interactions energy: -532.483 where: short stacking energy: -232.298 Base-Backbone interact. energy: -0.892 local terms energy: -252.985005 where: bonds (distance) C4'-P energy: -50.855 bonds (distance) P-C4' energy: -49.483 flat angles C4'-P-C4' energy: -65.488 flat angles P-C4'-P energy: -32.634 tors. eta vs tors. theta energy: -54.525 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -780.470737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.470737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.124531 (E_RNA) where: Base-Base interactions energy: -551.141 where: short stacking energy: -237.144 Base-Backbone interact. energy: -1.594 local terms energy: -229.389647 where: bonds (distance) C4'-P energy: -45.407 bonds (distance) P-C4' energy: -38.410 flat angles C4'-P-C4' energy: -46.600 flat angles P-C4'-P energy: -38.633 tors. eta vs tors. theta energy: -60.340 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1166.518939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.518939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.309723 (E_RNA) where: Base-Base interactions energy: -819.414 where: short stacking energy: -345.968 Base-Backbone interact. energy: -1.145 local terms energy: -352.751155 where: bonds (distance) C4'-P energy: -64.918 bonds (distance) P-C4' energy: -67.232 flat angles C4'-P-C4' energy: -75.364 flat angles P-C4'-P energy: -48.858 tors. eta vs tors. theta energy: -96.379 Dist. restrs. and SS energy: 6.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1060.827126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.827126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.902421 (E_RNA) where: Base-Base interactions energy: -737.134 where: short stacking energy: -305.948 Base-Backbone interact. energy: -0.810 local terms energy: -328.958377 where: bonds (distance) C4'-P energy: -58.764 bonds (distance) P-C4' energy: -57.970 flat angles C4'-P-C4' energy: -78.438 flat angles P-C4'-P energy: -48.128 tors. eta vs tors. theta energy: -85.658 Dist. restrs. and SS energy: 6.075 (S_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: 125 Temperature: 1.000000 Total energy: -1060.872617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.872617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.442621 (E_RNA) where: Base-Base interactions energy: -734.282 where: short stacking energy: -300.724 Base-Backbone interact. energy: -2.075 local terms energy: -328.085376 where: bonds (distance) C4'-P energy: -53.871 bonds (distance) P-C4' energy: -72.049 flat angles C4'-P-C4' energy: -72.570 flat angles P-C4'-P energy: -39.509 tors. eta vs tors. theta energy: -90.087 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -946.447487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.447487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.627885 (E_RNA) where: Base-Base interactions energy: -644.433 where: short stacking energy: -273.561 Base-Backbone interact. energy: 0.659 local terms energy: -302.853848 where: bonds (distance) C4'-P energy: -58.529 bonds (distance) P-C4' energy: -59.134 flat angles C4'-P-C4' energy: -61.536 flat angles P-C4'-P energy: -44.103 tors. eta vs tors. theta energy: -79.552 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -957.037955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.037955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.412422 (E_RNA) where: Base-Base interactions energy: -648.917 where: short stacking energy: -266.769 Base-Backbone interact. energy: -1.033 local terms energy: -313.462377 where: bonds (distance) C4'-P energy: -61.109 bonds (distance) P-C4' energy: -67.672 flat angles C4'-P-C4' energy: -59.667 flat angles P-C4'-P energy: -43.688 tors. eta vs tors. theta energy: -81.326 Dist. restrs. and SS energy: 6.374 (S_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: 125 Temperature: 1.150000 Total energy: -961.165146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.165146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.583181 (E_RNA) where: Base-Base interactions energy: -670.731 where: short stacking energy: -275.736 Base-Backbone interact. energy: -1.081 local terms energy: -295.770503 where: bonds (distance) C4'-P energy: -48.610 bonds (distance) P-C4' energy: -59.214 flat angles C4'-P-C4' energy: -64.578 flat angles P-C4'-P energy: -40.055 tors. eta vs tors. theta energy: -83.314 Dist. restrs. and SS energy: 6.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -840.560505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.560505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.139843 (E_RNA) where: Base-Base interactions energy: -544.606 where: short stacking energy: -227.936 Base-Backbone interact. energy: -1.179 local terms energy: -296.354979 where: bonds (distance) C4'-P energy: -63.274 bonds (distance) P-C4' energy: -64.143 flat angles C4'-P-C4' energy: -59.126 flat angles P-C4'-P energy: -45.171 tors. eta vs tors. theta energy: -64.641 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -833.753191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.753191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.085927 (E_RNA) where: Base-Base interactions energy: -553.813 where: short stacking energy: -224.144 Base-Backbone interact. energy: -0.187 local terms energy: -282.086061 where: bonds (distance) C4'-P energy: -67.136 bonds (distance) P-C4' energy: -59.776 flat angles C4'-P-C4' energy: -55.947 flat angles P-C4'-P energy: -38.327 tors. eta vs tors. theta energy: -60.901 Dist. restrs. and SS energy: 2.333 (S_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: 125 Temperature: 1.300000 Total energy: -855.692131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.692131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.098214 (E_RNA) where: Base-Base interactions energy: -584.670 where: short stacking energy: -259.843 Base-Backbone interact. energy: -1.371 local terms energy: -276.056484 where: bonds (distance) C4'-P energy: -48.216 bonds (distance) P-C4' energy: -53.183 flat angles C4'-P-C4' energy: -67.772 flat angles P-C4'-P energy: -34.840 tors. eta vs tors. theta energy: -72.046 Dist. restrs. and SS energy: 6.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -779.431938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.431938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.053590 (E_RNA) where: Base-Base interactions energy: -520.761 where: short stacking energy: -235.718 Base-Backbone interact. energy: -1.481 local terms energy: -258.811005 where: bonds (distance) C4'-P energy: -55.577 bonds (distance) P-C4' energy: -40.038 flat angles C4'-P-C4' energy: -58.675 flat angles P-C4'-P energy: -38.074 tors. eta vs tors. theta energy: -66.446 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1146.615429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.615429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.264794 (E_RNA) where: Base-Base interactions energy: -782.797 where: short stacking energy: -335.091 Base-Backbone interact. energy: -2.124 local terms energy: -368.344286 where: bonds (distance) C4'-P energy: -69.075 bonds (distance) P-C4' energy: -67.886 flat angles C4'-P-C4' energy: -76.727 flat angles P-C4'-P energy: -54.103 tors. eta vs tors. theta energy: -100.553 Dist. restrs. and SS energy: 6.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1069.193708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.193708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.257470 (E_RNA) where: Base-Base interactions energy: -730.928 where: short stacking energy: -326.494 Base-Backbone interact. energy: -0.452 local terms energy: -342.877596 where: bonds (distance) C4'-P energy: -65.172 bonds (distance) P-C4' energy: -62.129 flat angles C4'-P-C4' energy: -75.491 flat angles P-C4'-P energy: -46.870 tors. eta vs tors. theta energy: -93.216 Dist. restrs. and SS energy: 5.064 (S_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: 126 Temperature: 1.000000 Total energy: -1080.205072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.205072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.058487 (E_RNA) where: Base-Base interactions energy: -748.363 where: short stacking energy: -306.617 Base-Backbone interact. energy: 2.526 local terms energy: -335.220999 where: bonds (distance) C4'-P energy: -52.282 bonds (distance) P-C4' energy: -63.097 flat angles C4'-P-C4' energy: -70.349 flat angles P-C4'-P energy: -53.124 tors. eta vs tors. theta energy: -96.369 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. 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: -956.713998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.713998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.923319 (E_RNA) where: Base-Base interactions energy: -648.431 where: short stacking energy: -284.910 Base-Backbone interact. energy: -0.761 local terms energy: -307.732041 where: bonds (distance) C4'-P energy: -57.344 bonds (distance) P-C4' energy: -65.639 flat angles C4'-P-C4' energy: -71.281 flat angles P-C4'-P energy: -35.151 tors. eta vs tors. theta energy: -78.317 Dist. restrs. and SS energy: 0.209 (S_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: 126 Temperature: 1.100000 Total energy: -963.066975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.066975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.161328 (E_RNA) where: Base-Base interactions energy: -657.093 where: short stacking energy: -260.749 Base-Backbone interact. energy: 0.375 local terms energy: -312.442817 where: bonds (distance) C4'-P energy: -56.410 bonds (distance) P-C4' energy: -65.988 flat angles C4'-P-C4' energy: -58.681 flat angles P-C4'-P energy: -51.327 tors. eta vs tors. theta energy: -80.038 Dist. restrs. and SS energy: 6.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -940.867732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.867732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.340813 (E_RNA) where: Base-Base interactions energy: -647.958 where: short stacking energy: -281.387 Base-Backbone interact. energy: -1.520 local terms energy: -296.862586 where: bonds (distance) C4'-P energy: -51.926 bonds (distance) P-C4' energy: -64.400 flat angles C4'-P-C4' energy: -65.321 flat angles P-C4'-P energy: -38.288 tors. eta vs tors. theta energy: -76.929 Dist. restrs. and SS energy: 5.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -820.286196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.286196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.757092 (E_RNA) where: Base-Base interactions energy: -560.797 where: short stacking energy: -240.735 Base-Backbone interact. energy: 1.422 local terms energy: -266.382312 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -51.913 flat angles C4'-P-C4' energy: -69.274 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -72.215 Dist. restrs. and SS energy: 5.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -793.547378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.547378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.810282 (E_RNA) where: Base-Base interactions energy: -539.295 where: short stacking energy: -225.045 Base-Backbone interact. energy: -1.145 local terms energy: -254.370639 where: bonds (distance) C4'-P energy: -44.686 bonds (distance) P-C4' energy: -49.098 flat angles C4'-P-C4' energy: -60.716 flat angles P-C4'-P energy: -43.051 tors. eta vs tors. theta energy: -56.820 Dist. restrs. and SS energy: 1.263 (S_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: -865.196980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.196980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.322126 (E_RNA) where: Base-Base interactions energy: -600.415 where: short stacking energy: -247.088 Base-Backbone interact. energy: 1.412 local terms energy: -272.319284 where: bonds (distance) C4'-P energy: -55.232 bonds (distance) P-C4' energy: -52.553 flat angles C4'-P-C4' energy: -60.730 flat angles P-C4'-P energy: -40.358 tors. eta vs tors. theta energy: -63.446 Dist. restrs. and SS energy: 6.125 (S_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: 126 Temperature: 1.350000 Total energy: -733.143332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.143332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.187193 (E_RNA) where: Base-Base interactions energy: -503.381 where: short stacking energy: -207.382 Base-Backbone interact. energy: -0.213 local terms energy: -231.592707 where: bonds (distance) C4'-P energy: -48.657 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -57.626 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -43.436 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1128.554783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.554783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.839678 (E_RNA) where: Base-Base interactions energy: -782.932 where: short stacking energy: -331.168 Base-Backbone interact. energy: -1.318 local terms energy: -350.589892 where: bonds (distance) C4'-P energy: -61.009 bonds (distance) P-C4' energy: -63.461 flat angles C4'-P-C4' energy: -72.324 flat angles P-C4'-P energy: -51.850 tors. eta vs tors. theta energy: -101.945 Dist. restrs. and SS energy: 6.285 (S_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: 127 Temperature: 0.950000 Total energy: -1064.730935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.730935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.052620 (E_RNA) where: Base-Base interactions energy: -734.382 where: short stacking energy: -287.876 Base-Backbone interact. energy: 1.001 local terms energy: -331.671642 where: bonds (distance) C4'-P energy: -73.077 bonds (distance) P-C4' energy: -54.232 flat angles C4'-P-C4' energy: -69.049 flat angles P-C4'-P energy: -51.407 tors. eta vs tors. theta energy: -83.907 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1045.117305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.117305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.904604 (E_RNA) where: Base-Base interactions energy: -737.713 where: short stacking energy: -311.089 Base-Backbone interact. energy: 0.930 local terms energy: -315.121541 where: bonds (distance) C4'-P energy: -53.226 bonds (distance) P-C4' energy: -64.177 flat angles C4'-P-C4' energy: -68.094 flat angles P-C4'-P energy: -40.841 tors. eta vs tors. theta energy: -88.784 Dist. restrs. and SS energy: 6.787 (S_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: 127 Temperature: 1.050000 Total energy: -995.942211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.942211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.429628 (E_RNA) where: Base-Base interactions energy: -676.202 where: short stacking energy: -292.815 Base-Backbone interact. energy: 3.457 local terms energy: -328.684451 where: bonds (distance) C4'-P energy: -73.020 bonds (distance) P-C4' energy: -64.648 flat angles C4'-P-C4' energy: -63.639 flat angles P-C4'-P energy: -41.853 tors. eta vs tors. theta energy: -85.524 Dist. restrs. and SS energy: 5.487 (S_DIST_RNA) chem. 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: -945.258667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.258667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.601773 (E_RNA) where: Base-Base interactions energy: -619.251 where: short stacking energy: -266.634 Base-Backbone interact. energy: -1.515 local terms energy: -324.835758 where: bonds (distance) C4'-P energy: -55.570 bonds (distance) P-C4' energy: -67.226 flat angles C4'-P-C4' energy: -74.431 flat angles P-C4'-P energy: -47.251 tors. eta vs tors. theta energy: -80.357 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -925.395631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.395631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.057324 (E_RNA) where: Base-Base interactions energy: -619.049 where: short stacking energy: -269.759 Base-Backbone interact. energy: -0.315 local terms energy: -313.693149 where: bonds (distance) C4'-P energy: -61.710 bonds (distance) P-C4' energy: -63.642 flat angles C4'-P-C4' energy: -72.800 flat angles P-C4'-P energy: -39.269 tors. eta vs tors. theta energy: -76.272 Dist. restrs. and SS energy: 7.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -866.452125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.452125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.719688 (E_RNA) where: Base-Base interactions energy: -612.058 where: short stacking energy: -265.047 Base-Backbone interact. energy: 0.620 local terms energy: -256.281220 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -67.967 flat angles P-C4'-P energy: -42.449 tors. eta vs tors. theta energy: -71.445 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -803.771607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.771607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.295533 (E_RNA) where: Base-Base interactions energy: -547.873 where: short stacking energy: -246.419 Base-Backbone interact. energy: 3.039 local terms energy: -264.462228 where: bonds (distance) C4'-P energy: -55.625 bonds (distance) P-C4' energy: -59.209 flat angles C4'-P-C4' energy: -51.074 flat angles P-C4'-P energy: -38.152 tors. eta vs tors. theta energy: -60.401 Dist. restrs. and SS energy: 5.524 (S_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: 127 Temperature: 1.300000 Total energy: -808.888144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.888144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.397443 (E_RNA) where: Base-Base interactions energy: -562.189 where: short stacking energy: -238.972 Base-Backbone interact. energy: -4.019 local terms energy: -244.190078 where: bonds (distance) C4'-P energy: -46.619 bonds (distance) P-C4' energy: -40.522 flat angles C4'-P-C4' energy: -62.540 flat angles P-C4'-P energy: -37.144 tors. eta vs tors. theta energy: -57.366 Dist. restrs. and SS energy: 1.509 (S_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: 127 Temperature: 1.350000 Total energy: -723.100490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.100490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.818237 (E_RNA) where: Base-Base interactions energy: -493.934 where: short stacking energy: -191.597 Base-Backbone interact. energy: -0.478 local terms energy: -232.405939 where: bonds (distance) C4'-P energy: -44.517 bonds (distance) P-C4' energy: -51.992 flat angles C4'-P-C4' energy: -52.091 flat angles P-C4'-P energy: -40.365 tors. eta vs tors. theta energy: -43.440 Dist. restrs. and SS energy: 3.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1136.615207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.615207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.948576 (E_RNA) where: Base-Base interactions energy: -774.445 where: short stacking energy: -346.596 Base-Backbone interact. energy: -0.883 local terms energy: -367.620767 where: bonds (distance) C4'-P energy: -66.872 bonds (distance) P-C4' energy: -67.778 flat angles C4'-P-C4' energy: -77.370 flat angles P-C4'-P energy: -57.327 tors. eta vs tors. theta energy: -98.274 Dist. restrs. and SS energy: 6.333 (S_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: 128 Temperature: 0.950000 Total energy: -1099.282681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.282681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.547929 (E_RNA) where: Base-Base interactions energy: -760.767 where: short stacking energy: -304.328 Base-Backbone interact. energy: 0.114 local terms energy: -338.895508 where: bonds (distance) C4'-P energy: -72.800 bonds (distance) P-C4' energy: -64.216 flat angles C4'-P-C4' energy: -71.539 flat angles P-C4'-P energy: -48.134 tors. eta vs tors. theta energy: -82.206 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1055.142617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.142617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.263995 (E_RNA) where: Base-Base interactions energy: -729.009 where: short stacking energy: -304.565 Base-Backbone interact. energy: -0.910 local terms energy: -332.344422 where: bonds (distance) C4'-P energy: -66.747 bonds (distance) P-C4' energy: -63.308 flat angles C4'-P-C4' energy: -71.925 flat angles P-C4'-P energy: -38.677 tors. eta vs tors. theta energy: -91.688 Dist. restrs. and SS energy: 7.121 (S_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: 128 Temperature: 1.050000 Total energy: -1001.904257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.904257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.193693 (E_RNA) where: Base-Base interactions energy: -693.470 where: short stacking energy: -290.995 Base-Backbone interact. energy: -2.069 local terms energy: -312.654227 where: bonds (distance) C4'-P energy: -59.443 bonds (distance) P-C4' energy: -54.652 flat angles C4'-P-C4' energy: -72.855 flat angles P-C4'-P energy: -51.067 tors. eta vs tors. theta energy: -74.637 Dist. restrs. and SS energy: 6.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -954.111313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.111313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.147443 (E_RNA) where: Base-Base interactions energy: -643.095 where: short stacking energy: -283.137 Base-Backbone interact. energy: -1.183 local terms energy: -314.869599 where: bonds (distance) C4'-P energy: -59.692 bonds (distance) P-C4' energy: -58.079 flat angles C4'-P-C4' energy: -76.241 flat angles P-C4'-P energy: -54.233 tors. eta vs tors. theta energy: -66.625 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -912.974386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.974386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.611422 (E_RNA) where: Base-Base interactions energy: -615.485 where: short stacking energy: -266.073 Base-Backbone interact. energy: -1.023 local terms energy: -297.103930 where: bonds (distance) C4'-P energy: -54.720 bonds (distance) P-C4' energy: -54.302 flat angles C4'-P-C4' energy: -68.641 flat angles P-C4'-P energy: -45.330 tors. eta vs tors. theta energy: -74.112 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -865.566152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.566152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.803967 (E_RNA) where: Base-Base interactions energy: -589.756 where: short stacking energy: -257.487 Base-Backbone interact. energy: 2.060 local terms energy: -280.107867 where: bonds (distance) C4'-P energy: -50.268 bonds (distance) P-C4' energy: -60.934 flat angles C4'-P-C4' energy: -64.988 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -69.317 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -823.513225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.513225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.079232 (E_RNA) where: Base-Base interactions energy: -538.953 where: short stacking energy: -227.172 Base-Backbone interact. energy: -0.093 local terms energy: -285.033013 where: bonds (distance) C4'-P energy: -58.207 bonds (distance) P-C4' energy: -56.211 flat angles C4'-P-C4' energy: -55.460 flat angles P-C4'-P energy: -49.815 tors. eta vs tors. theta energy: -65.340 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -766.949634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.949634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.805106 (E_RNA) where: Base-Base interactions energy: -528.734 where: short stacking energy: -223.407 Base-Backbone interact. energy: -0.916 local terms energy: -242.154633 where: bonds (distance) C4'-P energy: -52.454 bonds (distance) P-C4' energy: -58.244 flat angles C4'-P-C4' energy: -57.073 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -46.396 Dist. restrs. and SS energy: 4.855 (S_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: 128 Temperature: 1.350000 Total energy: -761.628206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.628206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.529160 (E_RNA) where: Base-Base interactions energy: -508.435 where: short stacking energy: -204.318 Base-Backbone interact. energy: -0.257 local terms energy: -254.836838 where: bonds (distance) C4'-P energy: -60.607 bonds (distance) P-C4' energy: -49.066 flat angles C4'-P-C4' energy: -60.896 flat angles P-C4'-P energy: -35.144 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1138.572259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.572259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.409222 (E_RNA) where: Base-Base interactions energy: -789.850 where: short stacking energy: -345.043 Base-Backbone interact. energy: -0.667 local terms energy: -353.891812 where: bonds (distance) C4'-P energy: -62.340 bonds (distance) P-C4' energy: -63.817 flat angles C4'-P-C4' energy: -77.697 flat angles P-C4'-P energy: -45.549 tors. eta vs tors. theta energy: -104.490 Dist. restrs. and SS energy: 5.837 (S_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: 129 Temperature: 0.950000 Total energy: -1072.735347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.735347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.994453 (E_RNA) where: Base-Base interactions energy: -756.477 where: short stacking energy: -306.510 Base-Backbone interact. energy: 1.785 local terms energy: -319.302333 where: bonds (distance) C4'-P energy: -49.531 bonds (distance) P-C4' energy: -70.493 flat angles C4'-P-C4' energy: -69.209 flat angles P-C4'-P energy: -47.396 tors. eta vs tors. theta energy: -82.674 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1044.328648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.328648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.634551 (E_RNA) where: Base-Base interactions energy: -717.863 where: short stacking energy: -295.229 Base-Backbone interact. energy: -0.964 local terms energy: -331.807916 where: bonds (distance) C4'-P energy: -59.636 bonds (distance) P-C4' energy: -67.156 flat angles C4'-P-C4' energy: -71.181 flat angles P-C4'-P energy: -48.764 tors. eta vs tors. theta energy: -85.071 Dist. restrs. and SS energy: 6.306 (S_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: 129 Temperature: 1.050000 Total energy: -980.371067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.371067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.005121 (E_RNA) where: Base-Base interactions energy: -671.084 where: short stacking energy: -290.726 Base-Backbone interact. energy: -1.478 local terms energy: -313.442805 where: bonds (distance) C4'-P energy: -45.777 bonds (distance) P-C4' energy: -65.825 flat angles C4'-P-C4' energy: -69.524 flat angles P-C4'-P energy: -50.470 tors. eta vs tors. theta energy: -81.847 Dist. restrs. and SS energy: 5.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -945.473063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.473063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.701476 (E_RNA) where: Base-Base interactions energy: -639.409 where: short stacking energy: -274.943 Base-Backbone interact. energy: -0.911 local terms energy: -311.380858 where: bonds (distance) C4'-P energy: -63.712 bonds (distance) P-C4' energy: -57.849 flat angles C4'-P-C4' energy: -71.418 flat angles P-C4'-P energy: -43.236 tors. eta vs tors. theta energy: -75.166 Dist. restrs. and SS energy: 6.228 (S_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: 129 Temperature: 1.150000 Total energy: -876.068241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.068241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.662568 (E_RNA) where: Base-Base interactions energy: -585.536 where: short stacking energy: -247.957 Base-Backbone interact. energy: -1.151 local terms energy: -289.975829 where: bonds (distance) C4'-P energy: -55.660 bonds (distance) P-C4' energy: -60.995 flat angles C4'-P-C4' energy: -69.401 flat angles P-C4'-P energy: -47.096 tors. eta vs tors. theta energy: -56.823 Dist. restrs. and SS energy: 0.594 (S_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: 129 Temperature: 1.200000 Total energy: -857.643457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.643457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.844671 (E_RNA) where: Base-Base interactions energy: -585.815 where: short stacking energy: -245.903 Base-Backbone interact. energy: -1.910 local terms energy: -270.119710 where: bonds (distance) C4'-P energy: -49.473 bonds (distance) P-C4' energy: -51.065 flat angles C4'-P-C4' energy: -63.773 flat angles P-C4'-P energy: -42.698 tors. eta vs tors. theta energy: -63.111 Dist. restrs. and SS energy: 0.201 (S_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: 129 Temperature: 1.250000 Total energy: -759.305986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.305986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.471293 (E_RNA) where: Base-Base interactions energy: -519.014 where: short stacking energy: -220.065 Base-Backbone interact. energy: -2.041 local terms energy: -244.416865 where: bonds (distance) C4'-P energy: -53.858 bonds (distance) P-C4' energy: -55.642 flat angles C4'-P-C4' energy: -50.023 flat angles P-C4'-P energy: -35.603 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 6.165 (S_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: 129 Temperature: 1.300000 Total energy: -821.407565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.407565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.582714 (E_RNA) where: Base-Base interactions energy: -549.527 where: short stacking energy: -235.801 Base-Backbone interact. energy: -0.784 local terms energy: -272.270937 where: bonds (distance) C4'-P energy: -49.927 bonds (distance) P-C4' energy: -55.513 flat angles C4'-P-C4' energy: -60.843 flat angles P-C4'-P energy: -44.489 tors. eta vs tors. theta energy: -61.499 Dist. restrs. and SS energy: 1.175 (S_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: 129 Temperature: 1.350000 Total energy: -745.659646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.659646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.207527 (E_RNA) where: Base-Base interactions energy: -483.523 where: short stacking energy: -208.354 Base-Backbone interact. energy: -1.239 local terms energy: -264.445274 where: bonds (distance) C4'-P energy: -53.898 bonds (distance) P-C4' energy: -61.736 flat angles C4'-P-C4' energy: -58.171 flat angles P-C4'-P energy: -40.791 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 3.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1135.571471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.571471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.948467 (E_RNA) where: Base-Base interactions energy: -792.039 where: short stacking energy: -349.832 Base-Backbone interact. energy: 0.658 local terms energy: -350.567612 where: bonds (distance) C4'-P energy: -60.067 bonds (distance) P-C4' energy: -56.545 flat angles C4'-P-C4' energy: -78.365 flat angles P-C4'-P energy: -54.815 tors. eta vs tors. theta energy: -100.776 Dist. restrs. and SS energy: 6.377 (S_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: 130 Temperature: 0.950000 Total energy: -1073.249549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.249549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.501165 (E_RNA) where: Base-Base interactions energy: -732.629 where: short stacking energy: -293.970 Base-Backbone interact. energy: -1.475 local terms energy: -339.397859 where: bonds (distance) C4'-P energy: -61.930 bonds (distance) P-C4' energy: -64.943 flat angles C4'-P-C4' energy: -73.752 flat angles P-C4'-P energy: -53.644 tors. eta vs tors. theta energy: -85.129 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1040.282713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.282713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.425598 (E_RNA) where: Base-Base interactions energy: -712.237 where: short stacking energy: -311.615 Base-Backbone interact. energy: -0.944 local terms energy: -335.243855 where: bonds (distance) C4'-P energy: -64.007 bonds (distance) P-C4' energy: -55.901 flat angles C4'-P-C4' energy: -74.498 flat angles P-C4'-P energy: -52.897 tors. eta vs tors. theta energy: -87.942 Dist. restrs. and SS energy: 8.143 (S_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: 130 Temperature: 1.050000 Total energy: -973.149345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.149345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.198615 (E_RNA) where: Base-Base interactions energy: -666.154 where: short stacking energy: -284.064 Base-Backbone interact. energy: -0.857 local terms energy: -312.187965 where: bonds (distance) C4'-P energy: -61.826 bonds (distance) P-C4' energy: -58.349 flat angles C4'-P-C4' energy: -66.000 flat angles P-C4'-P energy: -44.931 tors. eta vs tors. theta energy: -81.082 Dist. restrs. and SS energy: 6.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -951.361941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.361941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.279994 (E_RNA) where: Base-Base interactions energy: -654.639 where: short stacking energy: -293.407 Base-Backbone interact. energy: 0.312 local terms energy: -302.952459 where: bonds (distance) C4'-P energy: -55.155 bonds (distance) P-C4' energy: -59.395 flat angles C4'-P-C4' energy: -66.398 flat angles P-C4'-P energy: -37.905 tors. eta vs tors. theta energy: -84.100 Dist. restrs. and SS energy: 5.918 (S_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: 130 Temperature: 1.150000 Total energy: -900.375636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.375636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.923569 (E_RNA) where: Base-Base interactions energy: -613.626 where: short stacking energy: -278.891 Base-Backbone interact. energy: 2.948 local terms energy: -290.245121 where: bonds (distance) C4'-P energy: -51.468 bonds (distance) P-C4' energy: -57.236 flat angles C4'-P-C4' energy: -65.965 flat angles P-C4'-P energy: -40.530 tors. eta vs tors. theta energy: -75.046 Dist. restrs. and SS energy: 0.548 (S_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: 130 Temperature: 1.200000 Total energy: -838.316968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.316968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.249212 (E_RNA) where: Base-Base interactions energy: -575.017 where: short stacking energy: -242.440 Base-Backbone interact. energy: -1.077 local terms energy: -263.155706 where: bonds (distance) C4'-P energy: -45.234 bonds (distance) P-C4' energy: -64.514 flat angles C4'-P-C4' energy: -53.400 flat angles P-C4'-P energy: -43.519 tors. eta vs tors. theta energy: -56.489 Dist. restrs. and SS energy: 0.932 (S_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: 130 Temperature: 1.250000 Total energy: -797.255840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.255840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.987789 (E_RNA) where: Base-Base interactions energy: -539.048 where: short stacking energy: -214.932 Base-Backbone interact. energy: 0.313 local terms energy: -263.252470 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -54.828 flat angles C4'-P-C4' energy: -69.241 flat angles P-C4'-P energy: -44.329 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 4.732 (S_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: -736.204328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.204328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.412715 (E_RNA) where: Base-Base interactions energy: -500.240 where: short stacking energy: -210.681 Base-Backbone interact. energy: -1.574 local terms energy: -242.598683 where: bonds (distance) C4'-P energy: -47.668 bonds (distance) P-C4' energy: -50.102 flat angles C4'-P-C4' energy: -61.080 flat angles P-C4'-P energy: -32.645 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 8.208 (S_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: -735.166161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.166161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.736650 (E_RNA) where: Base-Base interactions energy: -497.578 where: short stacking energy: -219.884 Base-Backbone interact. energy: -1.448 local terms energy: -238.711483 where: bonds (distance) C4'-P energy: -56.242 bonds (distance) P-C4' energy: -53.672 flat angles C4'-P-C4' energy: -43.064 flat angles P-C4'-P energy: -35.747 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1131.130618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.130618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.456335 (E_RNA) where: Base-Base interactions energy: -768.848 where: short stacking energy: -339.018 Base-Backbone interact. energy: -2.339 local terms energy: -365.269276 where: bonds (distance) C4'-P energy: -70.186 bonds (distance) P-C4' energy: -64.314 flat angles C4'-P-C4' energy: -71.584 flat angles P-C4'-P energy: -54.929 tors. eta vs tors. theta energy: -104.256 Dist. restrs. and SS energy: 5.326 (S_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: 131 Temperature: 0.950000 Total energy: -1061.402587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.402587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.599906 (E_RNA) where: Base-Base interactions energy: -728.301 where: short stacking energy: -298.160 Base-Backbone interact. energy: -1.120 local terms energy: -332.178640 where: bonds (distance) C4'-P energy: -68.843 bonds (distance) P-C4' energy: -64.638 flat angles C4'-P-C4' energy: -72.744 flat angles P-C4'-P energy: -40.468 tors. eta vs tors. theta energy: -85.485 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1037.593661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.593661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.920939 (E_RNA) where: Base-Base interactions energy: -719.189 where: short stacking energy: -306.714 Base-Backbone interact. energy: -0.937 local terms energy: -325.795120 where: bonds (distance) C4'-P energy: -60.055 bonds (distance) P-C4' energy: -60.130 flat angles C4'-P-C4' energy: -69.546 flat angles P-C4'-P energy: -44.153 tors. eta vs tors. theta energy: -91.910 Dist. restrs. and SS energy: 8.327 (S_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: 131 Temperature: 1.050000 Total energy: -990.783558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.783558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.232614 (E_RNA) where: Base-Base interactions energy: -667.707 where: short stacking energy: -302.596 Base-Backbone interact. energy: 1.637 local terms energy: -330.163263 where: bonds (distance) C4'-P energy: -62.722 bonds (distance) P-C4' energy: -56.392 flat angles C4'-P-C4' energy: -76.299 flat angles P-C4'-P energy: -45.810 tors. eta vs tors. theta energy: -88.940 Dist. restrs. and SS energy: 5.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -937.549637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.549637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.433477 (E_RNA) where: Base-Base interactions energy: -634.691 where: short stacking energy: -271.730 Base-Backbone interact. energy: -1.115 local terms energy: -308.627476 where: bonds (distance) C4'-P energy: -64.693 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -72.518 flat angles P-C4'-P energy: -48.029 tors. eta vs tors. theta energy: -76.904 Dist. restrs. and SS energy: 6.884 (S_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: 131 Temperature: 1.150000 Total energy: -903.814097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.814097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.314781 (E_RNA) where: Base-Base interactions energy: -635.414 where: short stacking energy: -265.528 Base-Backbone interact. energy: -0.896 local terms energy: -268.004555 where: bonds (distance) C4'-P energy: -56.313 bonds (distance) P-C4' energy: -50.765 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -36.745 tors. eta vs tors. theta energy: -68.380 Dist. restrs. and SS energy: 0.501 (S_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: 131 Temperature: 1.200000 Total energy: -830.222471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.222471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.905483 (E_RNA) where: Base-Base interactions energy: -569.808 where: short stacking energy: -221.850 Base-Backbone interact. energy: -0.464 local terms energy: -260.633337 where: bonds (distance) C4'-P energy: -54.933 bonds (distance) P-C4' energy: -51.498 flat angles C4'-P-C4' energy: -59.834 flat angles P-C4'-P energy: -40.511 tors. eta vs tors. theta energy: -53.858 Dist. restrs. and SS energy: 0.683 (S_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: -829.980695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.980695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.422942 (E_RNA) where: Base-Base interactions energy: -583.231 where: short stacking energy: -239.431 Base-Backbone interact. energy: 4.996 local terms energy: -252.188065 where: bonds (distance) C4'-P energy: -41.879 bonds (distance) P-C4' energy: -54.367 flat angles C4'-P-C4' energy: -60.755 flat angles P-C4'-P energy: -38.915 tors. eta vs tors. theta energy: -56.272 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -736.958288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.958288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.688831 (E_RNA) where: Base-Base interactions energy: -497.126 where: short stacking energy: -211.152 Base-Backbone interact. energy: -0.741 local terms energy: -243.821939 where: bonds (distance) C4'-P energy: -48.690 bonds (distance) P-C4' energy: -49.932 flat angles C4'-P-C4' energy: -56.269 flat angles P-C4'-P energy: -42.226 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: 4.731 (S_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: -730.628847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.628847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.790157 (E_RNA) where: Base-Base interactions energy: -491.214 where: short stacking energy: -200.429 Base-Backbone interact. energy: -0.912 local terms energy: -245.663579 where: bonds (distance) C4'-P energy: -59.819 bonds (distance) P-C4' energy: -50.118 flat angles C4'-P-C4' energy: -53.536 flat angles P-C4'-P energy: -34.940 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 7.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1150.038255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.038255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.899992 (E_RNA) where: Base-Base interactions energy: -789.408 where: short stacking energy: -334.314 Base-Backbone interact. energy: -2.157 local terms energy: -365.335436 where: bonds (distance) C4'-P energy: -75.667 bonds (distance) P-C4' energy: -64.569 flat angles C4'-P-C4' energy: -72.126 flat angles P-C4'-P energy: -51.116 tors. eta vs tors. theta energy: -101.858 Dist. restrs. and SS energy: 6.862 (S_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: 132 Temperature: 0.950000 Total energy: -1073.329335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.329335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.790318 (E_RNA) where: Base-Base interactions energy: -760.403 where: short stacking energy: -311.658 Base-Backbone interact. energy: -0.902 local terms energy: -312.485678 where: bonds (distance) C4'-P energy: -58.443 bonds (distance) P-C4' energy: -52.883 flat angles C4'-P-C4' energy: -72.357 flat angles P-C4'-P energy: -42.968 tors. eta vs tors. theta energy: -85.834 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1033.996702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.996702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.247452 (E_RNA) where: Base-Base interactions energy: -708.361 where: short stacking energy: -318.418 Base-Backbone interact. energy: -0.352 local terms energy: -333.533788 where: bonds (distance) C4'-P energy: -56.969 bonds (distance) P-C4' energy: -62.851 flat angles C4'-P-C4' energy: -72.336 flat angles P-C4'-P energy: -47.795 tors. eta vs tors. theta energy: -93.583 Dist. restrs. and SS energy: 8.251 (S_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: 132 Temperature: 1.050000 Total energy: -969.292645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.292645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.484676 (E_RNA) where: Base-Base interactions energy: -662.216 where: short stacking energy: -282.181 Base-Backbone interact. energy: -0.549 local terms energy: -312.720023 where: bonds (distance) C4'-P energy: -54.290 bonds (distance) P-C4' energy: -58.075 flat angles C4'-P-C4' energy: -82.037 flat angles P-C4'-P energy: -38.395 tors. eta vs tors. theta energy: -79.924 Dist. restrs. and SS energy: 6.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -939.904944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.904944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.925474 (E_RNA) where: Base-Base interactions energy: -634.095 where: short stacking energy: -282.079 Base-Backbone interact. energy: 0.680 local terms energy: -313.509686 where: bonds (distance) C4'-P energy: -65.706 bonds (distance) P-C4' energy: -58.621 flat angles C4'-P-C4' energy: -61.376 flat angles P-C4'-P energy: -45.342 tors. eta vs tors. theta energy: -82.465 Dist. restrs. and SS energy: 7.021 (S_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: 132 Temperature: 1.150000 Total energy: -914.302965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.302965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.615617 (E_RNA) where: Base-Base interactions energy: -621.587 where: short stacking energy: -287.537 Base-Backbone interact. energy: -0.439 local terms energy: -292.589554 where: bonds (distance) C4'-P energy: -51.579 bonds (distance) P-C4' energy: -59.141 flat angles C4'-P-C4' energy: -63.688 flat angles P-C4'-P energy: -38.441 tors. eta vs tors. theta energy: -79.740 Dist. restrs. and SS energy: 0.313 (S_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: 132 Temperature: 1.200000 Total energy: -838.785621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.785621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.826320 (E_RNA) where: Base-Base interactions energy: -577.914 where: short stacking energy: -239.550 Base-Backbone interact. energy: -0.792 local terms energy: -264.120695 where: bonds (distance) C4'-P energy: -57.613 bonds (distance) P-C4' energy: -53.405 flat angles C4'-P-C4' energy: -57.972 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -63.163 Dist. restrs. and SS energy: 4.041 (S_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: -840.985656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.985656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.508432 (E_RNA) where: Base-Base interactions energy: -567.658 where: short stacking energy: -242.981 Base-Backbone interact. energy: -1.010 local terms energy: -272.840588 where: bonds (distance) C4'-P energy: -51.880 bonds (distance) P-C4' energy: -50.050 flat angles C4'-P-C4' energy: -60.880 flat angles P-C4'-P energy: -41.362 tors. eta vs tors. theta energy: -68.669 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -791.821034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.821034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.360813 (E_RNA) where: Base-Base interactions energy: -529.746 where: short stacking energy: -224.126 Base-Backbone interact. energy: -2.073 local terms energy: -261.541652 where: bonds (distance) C4'-P energy: -46.880 bonds (distance) P-C4' energy: -43.166 flat angles C4'-P-C4' energy: -62.723 flat angles P-C4'-P energy: -47.569 tors. eta vs tors. theta energy: -61.203 Dist. restrs. and SS energy: 1.540 (S_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: -706.463243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.463243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.959631 (E_RNA) where: Base-Base interactions energy: -471.220 where: short stacking energy: -193.533 Base-Backbone interact. energy: -0.207 local terms energy: -241.532477 where: bonds (distance) C4'-P energy: -58.326 bonds (distance) P-C4' energy: -53.529 flat angles C4'-P-C4' energy: -57.116 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 6.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1126.168192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.168192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.840385 (E_RNA) where: Base-Base interactions energy: -792.338 where: short stacking energy: -349.242 Base-Backbone interact. energy: -0.615 local terms energy: -339.887523 where: bonds (distance) C4'-P energy: -60.100 bonds (distance) P-C4' energy: -65.079 flat angles C4'-P-C4' energy: -71.219 flat angles P-C4'-P energy: -41.713 tors. eta vs tors. theta energy: -101.777 Dist. restrs. and SS energy: 6.672 (S_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: 133 Temperature: 0.950000 Total energy: -1071.668762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.668762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.103832 (E_RNA) where: Base-Base interactions energy: -745.496 where: short stacking energy: -295.592 Base-Backbone interact. energy: -2.020 local terms energy: -324.587526 where: bonds (distance) C4'-P energy: -61.946 bonds (distance) P-C4' energy: -64.002 flat angles C4'-P-C4' energy: -71.828 flat angles P-C4'-P energy: -48.620 tors. eta vs tors. theta energy: -78.191 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1055.473439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.473439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.196878 (E_RNA) where: Base-Base interactions energy: -718.111 where: short stacking energy: -302.572 Base-Backbone interact. energy: 0.165 local terms energy: -347.250542 where: bonds (distance) C4'-P energy: -62.134 bonds (distance) P-C4' energy: -70.523 flat angles C4'-P-C4' energy: -71.865 flat angles P-C4'-P energy: -48.488 tors. eta vs tors. theta energy: -94.240 Dist. restrs. and SS energy: 9.723 (S_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: 133 Temperature: 1.050000 Total energy: -1005.291315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.291315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.577623 (E_RNA) where: Base-Base interactions energy: -687.155 where: short stacking energy: -313.044 Base-Backbone interact. energy: -0.796 local terms energy: -323.626582 where: bonds (distance) C4'-P energy: -51.228 bonds (distance) P-C4' energy: -56.281 flat angles C4'-P-C4' energy: -70.152 flat angles P-C4'-P energy: -53.835 tors. eta vs tors. theta energy: -92.132 Dist. restrs. and SS energy: 6.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -940.475526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.475526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.277941 (E_RNA) where: Base-Base interactions energy: -622.035 where: short stacking energy: -267.712 Base-Backbone interact. energy: 0.501 local terms energy: -325.743466 where: bonds (distance) C4'-P energy: -55.504 bonds (distance) P-C4' energy: -62.382 flat angles C4'-P-C4' energy: -75.291 flat angles P-C4'-P energy: -49.459 tors. eta vs tors. theta energy: -83.108 Dist. restrs. and SS energy: 6.802 (S_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: 133 Temperature: 1.150000 Total energy: -913.110256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.110256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.485168 (E_RNA) where: Base-Base interactions energy: -601.405 where: short stacking energy: -247.511 Base-Backbone interact. energy: -0.320 local terms energy: -311.759531 where: bonds (distance) C4'-P energy: -57.311 bonds (distance) P-C4' energy: -56.265 flat angles C4'-P-C4' energy: -73.512 flat angles P-C4'-P energy: -48.860 tors. eta vs tors. theta energy: -75.812 Dist. restrs. and SS energy: 0.375 (S_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: 133 Temperature: 1.200000 Total energy: -889.827393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.827393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.108601 (E_RNA) where: Base-Base interactions energy: -602.465 where: short stacking energy: -242.878 Base-Backbone interact. energy: -0.602 local terms energy: -288.041199 where: bonds (distance) C4'-P energy: -60.616 bonds (distance) P-C4' energy: -57.237 flat angles C4'-P-C4' energy: -59.042 flat angles P-C4'-P energy: -42.947 tors. eta vs tors. theta energy: -68.199 Dist. restrs. and SS energy: 1.281 (S_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: -829.188320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.188320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.498203 (E_RNA) where: Base-Base interactions energy: -574.437 where: short stacking energy: -249.010 Base-Backbone interact. energy: -1.139 local terms energy: -253.921929 where: bonds (distance) C4'-P energy: -52.068 bonds (distance) P-C4' energy: -41.663 flat angles C4'-P-C4' energy: -54.794 flat angles P-C4'-P energy: -37.378 tors. eta vs tors. theta energy: -68.019 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -784.757047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.757047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.494133 (E_RNA) where: Base-Base interactions energy: -525.422 where: short stacking energy: -204.864 Base-Backbone interact. energy: 0.625 local terms energy: -260.696403 where: bonds (distance) C4'-P energy: -53.435 bonds (distance) P-C4' energy: -55.266 flat angles C4'-P-C4' energy: -59.435 flat angles P-C4'-P energy: -42.817 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.737 (S_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: -712.493589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.493589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.221798 (E_RNA) where: Base-Base interactions energy: -475.094 where: short stacking energy: -183.142 Base-Backbone interact. energy: -0.424 local terms energy: -242.703804 where: bonds (distance) C4'-P energy: -47.073 bonds (distance) P-C4' energy: -60.735 flat angles C4'-P-C4' energy: -62.065 flat angles P-C4'-P energy: -33.108 tors. eta vs tors. theta energy: -39.723 Dist. restrs. and SS energy: 5.728 (S_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: 134 Temperature: 0.900000 Total energy: -1101.756139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.756139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.266997 (E_RNA) where: Base-Base interactions energy: -777.044 where: short stacking energy: -333.051 Base-Backbone interact. energy: -0.676 local terms energy: -324.547865 where: bonds (distance) C4'-P energy: -65.057 bonds (distance) P-C4' energy: -61.350 flat angles C4'-P-C4' energy: -63.411 flat angles P-C4'-P energy: -45.039 tors. eta vs tors. theta energy: -89.691 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1099.117168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.117168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.510456 (E_RNA) where: Base-Base interactions energy: -775.709 where: short stacking energy: -327.581 Base-Backbone interact. energy: 2.593 local terms energy: -333.394016 where: bonds (distance) C4'-P energy: -66.566 bonds (distance) P-C4' energy: -55.658 flat angles C4'-P-C4' energy: -67.037 flat angles P-C4'-P energy: -51.347 tors. eta vs tors. theta energy: -92.786 Dist. restrs. and SS energy: 7.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1034.612780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.612780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.999217 (E_RNA) where: Base-Base interactions energy: -705.149 where: short stacking energy: -302.416 Base-Backbone interact. energy: 0.587 local terms energy: -338.437689 where: bonds (distance) C4'-P energy: -60.165 bonds (distance) P-C4' energy: -63.539 flat angles C4'-P-C4' energy: -74.692 flat angles P-C4'-P energy: -50.199 tors. eta vs tors. theta energy: -89.842 Dist. restrs. and SS energy: 8.386 (S_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: 134 Temperature: 1.050000 Total energy: -994.158503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.158503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.476134 (E_RNA) where: Base-Base interactions energy: -677.884 where: short stacking energy: -290.263 Base-Backbone interact. energy: -0.968 local terms energy: -321.624183 where: bonds (distance) C4'-P energy: -58.061 bonds (distance) P-C4' energy: -62.363 flat angles C4'-P-C4' energy: -72.858 flat angles P-C4'-P energy: -43.600 tors. eta vs tors. theta energy: -84.742 Dist. restrs. and SS energy: 6.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -966.165160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.165160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.316972 (E_RNA) where: Base-Base interactions energy: -656.885 where: short stacking energy: -300.412 Base-Backbone interact. energy: -1.830 local terms energy: -312.602090 where: bonds (distance) C4'-P energy: -69.893 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -65.951 flat angles P-C4'-P energy: -42.873 tors. eta vs tors. theta energy: -87.076 Dist. restrs. and SS energy: 5.152 (S_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: 134 Temperature: 1.150000 Total energy: -907.662830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.662830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.601826 (E_RNA) where: Base-Base interactions energy: -620.225 where: short stacking energy: -272.535 Base-Backbone interact. energy: -0.696 local terms energy: -287.680859 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -58.131 flat angles C4'-P-C4' energy: -59.238 flat angles P-C4'-P energy: -42.539 tors. eta vs tors. theta energy: -83.812 Dist. restrs. and SS energy: 0.939 (S_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: 134 Temperature: 1.200000 Total energy: -893.763995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.763995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.417322 (E_RNA) where: Base-Base interactions energy: -611.069 where: short stacking energy: -248.308 Base-Backbone interact. energy: -0.353 local terms energy: -282.995518 where: bonds (distance) C4'-P energy: -61.297 bonds (distance) P-C4' energy: -69.749 flat angles C4'-P-C4' energy: -54.775 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -66.965 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -813.581772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.581772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.428442 (E_RNA) where: Base-Base interactions energy: -564.784 where: short stacking energy: -246.170 Base-Backbone interact. energy: -0.479 local terms energy: -253.165435 where: bonds (distance) C4'-P energy: -37.415 bonds (distance) P-C4' energy: -57.009 flat angles C4'-P-C4' energy: -60.590 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -66.125 Dist. restrs. and SS energy: 4.847 (S_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: -738.474289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.474289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.757541 (E_RNA) where: Base-Base interactions energy: -478.258 where: short stacking energy: -209.346 Base-Backbone interact. energy: -0.286 local terms energy: -264.213569 where: bonds (distance) C4'-P energy: -61.476 bonds (distance) P-C4' energy: -49.340 flat angles C4'-P-C4' energy: -66.805 flat angles P-C4'-P energy: -41.217 tors. eta vs tors. theta energy: -45.376 Dist. restrs. and SS energy: 4.283 (S_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: 134 Temperature: 1.350000 Total energy: -757.450805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.450805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.382178 (E_RNA) where: Base-Base interactions energy: -532.537 where: short stacking energy: -223.103 Base-Backbone interact. energy: 3.672 local terms energy: -229.517471 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -48.299 flat angles C4'-P-C4' energy: -54.849 flat angles P-C4'-P energy: -42.666 tors. eta vs tors. theta energy: -54.364 Dist. restrs. and SS energy: 0.931 (S_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: 135 Temperature: 0.900000 Total energy: -1118.632974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.632974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.081476 (E_RNA) where: Base-Base interactions energy: -787.256 where: short stacking energy: -318.714 Base-Backbone interact. energy: -1.187 local terms energy: -330.638597 where: bonds (distance) C4'-P energy: -57.640 bonds (distance) P-C4' energy: -64.503 flat angles C4'-P-C4' energy: -73.424 flat angles P-C4'-P energy: -49.197 tors. eta vs tors. theta energy: -85.875 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1084.354263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.354263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.508073 (E_RNA) where: Base-Base interactions energy: -750.854 where: short stacking energy: -325.551 Base-Backbone interact. energy: -1.120 local terms energy: -338.534058 where: bonds (distance) C4'-P energy: -60.003 bonds (distance) P-C4' energy: -63.518 flat angles C4'-P-C4' energy: -66.647 flat angles P-C4'-P energy: -45.809 tors. eta vs tors. theta energy: -102.557 Dist. restrs. and SS energy: 6.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1015.970303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.970303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.771691 (E_RNA) where: Base-Base interactions energy: -694.430 where: short stacking energy: -302.095 Base-Backbone interact. energy: -0.513 local terms energy: -329.828403 where: bonds (distance) C4'-P energy: -59.855 bonds (distance) P-C4' energy: -57.098 flat angles C4'-P-C4' energy: -73.265 flat angles P-C4'-P energy: -49.350 tors. eta vs tors. theta energy: -90.261 Dist. restrs. and SS energy: 8.801 (S_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: 135 Temperature: 1.050000 Total energy: -986.367337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.367337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.453240 (E_RNA) where: Base-Base interactions energy: -668.132 where: short stacking energy: -288.483 Base-Backbone interact. energy: -0.560 local terms energy: -323.761226 where: bonds (distance) C4'-P energy: -65.673 bonds (distance) P-C4' energy: -56.139 flat angles C4'-P-C4' energy: -71.054 flat angles P-C4'-P energy: -49.435 tors. eta vs tors. theta energy: -81.461 Dist. restrs. and SS energy: 6.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -961.189437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.189437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.427925 (E_RNA) where: Base-Base interactions energy: -655.026 where: short stacking energy: -287.620 Base-Backbone interact. energy: -0.692 local terms energy: -310.710004 where: bonds (distance) C4'-P energy: -51.960 bonds (distance) P-C4' energy: -69.389 flat angles C4'-P-C4' energy: -71.028 flat angles P-C4'-P energy: -36.527 tors. eta vs tors. theta energy: -81.806 Dist. restrs. and SS energy: 5.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -949.031072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.031072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.113817 (E_RNA) where: Base-Base interactions energy: -624.478 where: short stacking energy: -260.466 Base-Backbone interact. energy: -1.541 local terms energy: -323.093984 where: bonds (distance) C4'-P energy: -67.842 bonds (distance) P-C4' energy: -70.144 flat angles C4'-P-C4' energy: -66.977 flat angles P-C4'-P energy: -54.222 tors. eta vs tors. theta energy: -63.909 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -906.435654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.435654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.874826 (E_RNA) where: Base-Base interactions energy: -636.820 where: short stacking energy: -270.313 Base-Backbone interact. energy: -0.347 local terms energy: -270.708278 where: bonds (distance) C4'-P energy: -55.320 bonds (distance) P-C4' energy: -53.961 flat angles C4'-P-C4' energy: -57.507 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -70.889 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -802.440171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.440171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.220476 (E_RNA) where: Base-Base interactions energy: -552.963 where: short stacking energy: -242.317 Base-Backbone interact. energy: -1.534 local terms energy: -250.723629 where: bonds (distance) C4'-P energy: -55.098 bonds (distance) P-C4' energy: -56.648 flat angles C4'-P-C4' energy: -54.686 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -61.872 Dist. restrs. and SS energy: 2.780 (S_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: 135 Temperature: 1.300000 Total energy: -723.250597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.250597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.718629 (E_RNA) where: Base-Base interactions energy: -477.863 where: short stacking energy: -202.459 Base-Backbone interact. energy: -0.897 local terms energy: -250.958220 where: bonds (distance) C4'-P energy: -55.753 bonds (distance) P-C4' energy: -47.988 flat angles C4'-P-C4' energy: -62.297 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -54.687 Dist. restrs. and SS energy: 6.468 (S_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: 135 Temperature: 1.350000 Total energy: -756.399830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.399830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.515533 (E_RNA) where: Base-Base interactions energy: -512.610 where: short stacking energy: -204.366 Base-Backbone interact. energy: 0.348 local terms energy: -251.254281 where: bonds (distance) C4'-P energy: -42.607 bonds (distance) P-C4' energy: -52.957 flat angles C4'-P-C4' energy: -60.021 flat angles P-C4'-P energy: -44.020 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: 7.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1125.165509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.165509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.771959 (E_RNA) where: Base-Base interactions energy: -768.927 where: short stacking energy: -350.130 Base-Backbone interact. energy: -1.158 local terms energy: -360.686788 where: bonds (distance) C4'-P energy: -60.555 bonds (distance) P-C4' energy: -63.919 flat angles C4'-P-C4' energy: -79.370 flat angles P-C4'-P energy: -51.746 tors. eta vs tors. theta energy: -105.098 Dist. restrs. and SS energy: 5.606 (S_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: 136 Temperature: 0.950000 Total energy: -1094.151390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.151390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.991211 (E_RNA) where: Base-Base interactions energy: -760.414 where: short stacking energy: -311.116 Base-Backbone interact. energy: -2.048 local terms energy: -332.529869 where: bonds (distance) C4'-P energy: -60.879 bonds (distance) P-C4' energy: -57.652 flat angles C4'-P-C4' energy: -76.771 flat angles P-C4'-P energy: -47.525 tors. eta vs tors. theta energy: -89.703 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1025.291318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.291318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.488097 (E_RNA) where: Base-Base interactions energy: -690.521 where: short stacking energy: -306.548 Base-Backbone interact. energy: -0.941 local terms energy: -340.026576 where: bonds (distance) C4'-P energy: -64.284 bonds (distance) P-C4' energy: -62.575 flat angles C4'-P-C4' energy: -64.660 flat angles P-C4'-P energy: -54.840 tors. eta vs tors. theta energy: -93.668 Dist. restrs. and SS energy: 6.197 (S_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: 136 Temperature: 1.050000 Total energy: -1030.485370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.485370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.793487 (E_RNA) where: Base-Base interactions energy: -725.206 where: short stacking energy: -307.569 Base-Backbone interact. energy: 0.225 local terms energy: -312.812781 where: bonds (distance) C4'-P energy: -50.696 bonds (distance) P-C4' energy: -59.210 flat angles C4'-P-C4' energy: -68.866 flat angles P-C4'-P energy: -40.078 tors. eta vs tors. theta energy: -93.963 Dist. restrs. and SS energy: 7.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -959.618119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.618119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.588949 (E_RNA) where: Base-Base interactions energy: -654.765 where: short stacking energy: -299.781 Base-Backbone interact. energy: 1.315 local terms energy: -313.138697 where: bonds (distance) C4'-P energy: -56.292 bonds (distance) P-C4' energy: -58.886 flat angles C4'-P-C4' energy: -68.618 flat angles P-C4'-P energy: -36.576 tors. eta vs tors. theta energy: -92.767 Dist. restrs. and SS energy: 6.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -902.111444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.111444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.452881 (E_RNA) where: Base-Base interactions energy: -624.102 where: short stacking energy: -275.124 Base-Backbone interact. energy: -0.716 local terms energy: -277.635089 where: bonds (distance) C4'-P energy: -55.199 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -57.888 flat angles P-C4'-P energy: -40.768 tors. eta vs tors. theta energy: -80.309 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -914.662675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.662675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.897618 (E_RNA) where: Base-Base interactions energy: -628.882 where: short stacking energy: -256.882 Base-Backbone interact. energy: -1.420 local terms energy: -285.595384 where: bonds (distance) C4'-P energy: -54.836 bonds (distance) P-C4' energy: -59.193 flat angles C4'-P-C4' energy: -63.267 flat angles P-C4'-P energy: -37.525 tors. eta vs tors. theta energy: -70.775 Dist. restrs. and SS energy: 1.235 (S_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: 136 Temperature: 1.250000 Total energy: -835.873580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.873580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.071143 (E_RNA) where: Base-Base interactions energy: -550.213 where: short stacking energy: -233.544 Base-Backbone interact. energy: -1.702 local terms energy: -285.156141 where: bonds (distance) C4'-P energy: -60.284 bonds (distance) P-C4' energy: -53.542 flat angles C4'-P-C4' energy: -60.809 flat angles P-C4'-P energy: -46.050 tors. eta vs tors. theta energy: -64.472 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -799.771303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.771303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.258254 (E_RNA) where: Base-Base interactions energy: -538.357 where: short stacking energy: -221.391 Base-Backbone interact. energy: -0.170 local terms energy: -262.731193 where: bonds (distance) C4'-P energy: -52.796 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -63.837 flat angles P-C4'-P energy: -45.647 tors. eta vs tors. theta energy: -53.490 Dist. restrs. and SS energy: 1.487 (S_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: 136 Temperature: 1.350000 Total energy: -691.041271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.041271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.037818 (E_RNA) where: Base-Base interactions energy: -469.327 where: short stacking energy: -197.265 Base-Backbone interact. energy: -1.998 local terms energy: -225.712080 where: bonds (distance) C4'-P energy: -55.217 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -56.965 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -43.296 Dist. restrs. and SS energy: 5.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1103.510651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.510651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.926581 (E_RNA) where: Base-Base interactions energy: -758.598 where: short stacking energy: -329.036 Base-Backbone interact. energy: -0.574 local terms energy: -350.754542 where: bonds (distance) C4'-P energy: -60.977 bonds (distance) P-C4' energy: -63.160 flat angles C4'-P-C4' energy: -68.014 flat angles P-C4'-P energy: -53.151 tors. eta vs tors. theta energy: -105.453 Dist. restrs. and SS energy: 6.416 (S_DIST_RNA) chem. 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: -1048.359684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.359684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.661227 (E_RNA) where: Base-Base interactions energy: -704.866 where: short stacking energy: -311.673 Base-Backbone interact. energy: -1.205 local terms energy: -348.590521 where: bonds (distance) C4'-P energy: -66.980 bonds (distance) P-C4' energy: -74.319 flat angles C4'-P-C4' energy: -65.935 flat angles P-C4'-P energy: -45.645 tors. eta vs tors. theta energy: -95.711 Dist. restrs. and SS energy: 6.302 (S_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: 137 Temperature: 1.000000 Total energy: -1031.636864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.636864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.744246 (E_RNA) where: Base-Base interactions energy: -735.552 where: short stacking energy: -294.301 Base-Backbone interact. energy: -1.471 local terms energy: -295.720660 where: bonds (distance) C4'-P energy: -48.827 bonds (distance) P-C4' energy: -59.916 flat angles C4'-P-C4' energy: -69.585 flat angles P-C4'-P energy: -45.361 tors. eta vs tors. theta energy: -72.031 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1018.939609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.939609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.003959 (E_RNA) where: Base-Base interactions energy: -699.907 where: short stacking energy: -292.969 Base-Backbone interact. energy: -0.703 local terms energy: -325.393256 where: bonds (distance) C4'-P energy: -60.665 bonds (distance) P-C4' energy: -66.368 flat angles C4'-P-C4' energy: -64.903 flat angles P-C4'-P energy: -45.496 tors. eta vs tors. theta energy: -87.960 Dist. restrs. and SS energy: 7.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -940.464865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.464865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.774454 (E_RNA) where: Base-Base interactions energy: -625.808 where: short stacking energy: -269.086 Base-Backbone interact. energy: -0.620 local terms energy: -321.346138 where: bonds (distance) C4'-P energy: -66.406 bonds (distance) P-C4' energy: -59.303 flat angles C4'-P-C4' energy: -61.688 flat angles P-C4'-P energy: -49.891 tors. eta vs tors. theta energy: -84.058 Dist. restrs. and SS energy: 7.310 (S_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: 137 Temperature: 1.150000 Total energy: -888.521373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.521373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.475547 (E_RNA) where: Base-Base interactions energy: -593.919 where: short stacking energy: -254.427 Base-Backbone interact. energy: 1.506 local terms energy: -297.063031 where: bonds (distance) C4'-P energy: -49.307 bonds (distance) P-C4' energy: -55.076 flat angles C4'-P-C4' energy: -71.808 flat angles P-C4'-P energy: -41.020 tors. eta vs tors. theta energy: -79.851 Dist. restrs. and SS energy: 0.954 (S_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: 137 Temperature: 1.200000 Total energy: -877.460806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.460806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.006636 (E_RNA) where: Base-Base interactions energy: -598.826 where: short stacking energy: -240.935 Base-Backbone interact. energy: -0.209 local terms energy: -278.972104 where: bonds (distance) C4'-P energy: -63.102 bonds (distance) P-C4' energy: -57.397 flat angles C4'-P-C4' energy: -49.874 flat angles P-C4'-P energy: -42.166 tors. eta vs tors. theta energy: -66.434 Dist. restrs. and SS energy: 0.546 (S_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: 137 Temperature: 1.250000 Total energy: -817.420294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.420294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.758788 (E_RNA) where: Base-Base interactions energy: -557.135 where: short stacking energy: -226.571 Base-Backbone interact. energy: -1.500 local terms energy: -260.123892 where: bonds (distance) C4'-P energy: -57.647 bonds (distance) P-C4' energy: -57.300 flat angles C4'-P-C4' energy: -57.267 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -55.571 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -819.499077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.499077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.616384 (E_RNA) where: Base-Base interactions energy: -569.172 where: short stacking energy: -245.015 Base-Backbone interact. energy: -1.064 local terms energy: -250.380067 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -40.767 flat angles C4'-P-C4' energy: -65.399 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -68.142 Dist. restrs. and SS energy: 1.117 (S_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: 137 Temperature: 1.350000 Total energy: -722.241799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.241799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.595040 (E_RNA) where: Base-Base interactions energy: -484.961 where: short stacking energy: -209.218 Base-Backbone interact. energy: -1.570 local terms energy: -240.063543 where: bonds (distance) C4'-P energy: -50.746 bonds (distance) P-C4' energy: -59.457 flat angles C4'-P-C4' energy: -58.511 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -43.466 Dist. restrs. and SS energy: 4.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1108.081976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.081976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.361344 (E_RNA) where: Base-Base interactions energy: -774.376 where: short stacking energy: -326.189 Base-Backbone interact. energy: -1.116 local terms energy: -339.869175 where: bonds (distance) C4'-P energy: -69.869 bonds (distance) P-C4' energy: -60.602 flat angles C4'-P-C4' energy: -66.541 flat angles P-C4'-P energy: -47.009 tors. eta vs tors. theta energy: -95.848 Dist. restrs. and SS energy: 7.279 (S_DIST_RNA) chem. 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: -1027.060030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.060030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.984805 (E_RNA) where: Base-Base interactions energy: -685.145 where: short stacking energy: -311.863 Base-Backbone interact. energy: -1.566 local terms energy: -347.274360 where: bonds (distance) C4'-P energy: -59.402 bonds (distance) P-C4' energy: -66.897 flat angles C4'-P-C4' energy: -72.766 flat angles P-C4'-P energy: -55.889 tors. eta vs tors. theta energy: -92.319 Dist. restrs. and SS energy: 6.925 (S_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: 138 Temperature: 1.000000 Total energy: -1060.059759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.059759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.204276 (E_RNA) where: Base-Base interactions energy: -759.334 where: short stacking energy: -303.000 Base-Backbone interact. energy: -1.217 local terms energy: -300.652531 where: bonds (distance) C4'-P energy: -60.047 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -63.236 flat angles P-C4'-P energy: -52.670 tors. eta vs tors. theta energy: -82.991 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1023.012692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.012692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.879670 (E_RNA) where: Base-Base interactions energy: -697.897 where: short stacking energy: -297.341 Base-Backbone interact. energy: -1.476 local terms energy: -330.507328 where: bonds (distance) C4'-P energy: -62.615 bonds (distance) P-C4' energy: -71.014 flat angles C4'-P-C4' energy: -63.036 flat angles P-C4'-P energy: -42.273 tors. eta vs tors. theta energy: -91.569 Dist. restrs. and SS energy: 6.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -966.662660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.662660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.354949 (E_RNA) where: Base-Base interactions energy: -644.866 where: short stacking energy: -276.790 Base-Backbone interact. energy: -0.919 local terms energy: -328.570627 where: bonds (distance) C4'-P energy: -61.880 bonds (distance) P-C4' energy: -68.820 flat angles C4'-P-C4' energy: -68.063 flat angles P-C4'-P energy: -52.855 tors. eta vs tors. theta energy: -76.953 Dist. restrs. and SS energy: 7.692 (S_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: 138 Temperature: 1.150000 Total energy: -894.445467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.445467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.907907 (E_RNA) where: Base-Base interactions energy: -600.360 where: short stacking energy: -272.531 Base-Backbone interact. energy: -0.412 local terms energy: -294.136081 where: bonds (distance) C4'-P energy: -51.886 bonds (distance) P-C4' energy: -54.855 flat angles C4'-P-C4' energy: -61.361 flat angles P-C4'-P energy: -47.792 tors. eta vs tors. theta energy: -78.242 Dist. restrs. and SS energy: 0.462 (S_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: 138 Temperature: 1.200000 Total energy: -844.158652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.158652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.256134 (E_RNA) where: Base-Base interactions energy: -574.664 where: short stacking energy: -247.368 Base-Backbone interact. energy: -1.651 local terms energy: -268.941699 where: bonds (distance) C4'-P energy: -55.408 bonds (distance) P-C4' energy: -45.555 flat angles C4'-P-C4' energy: -67.125 flat angles P-C4'-P energy: -39.186 tors. eta vs tors. theta energy: -61.668 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -778.558338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.558338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.662995 (E_RNA) where: Base-Base interactions energy: -519.958 where: short stacking energy: -220.010 Base-Backbone interact. energy: 0.264 local terms energy: -266.968744 where: bonds (distance) C4'-P energy: -50.805 bonds (distance) P-C4' energy: -65.381 flat angles C4'-P-C4' energy: -51.419 flat angles P-C4'-P energy: -51.517 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 8.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -789.853424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.853424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.328439 (E_RNA) where: Base-Base interactions energy: -530.005 where: short stacking energy: -223.013 Base-Backbone interact. energy: -2.419 local terms energy: -257.904531 where: bonds (distance) C4'-P energy: -61.018 bonds (distance) P-C4' energy: -55.350 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -63.730 Dist. restrs. and SS energy: 0.475 (S_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: -715.708683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.708683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.823086 (E_RNA) where: Base-Base interactions energy: -495.402 where: short stacking energy: -206.449 Base-Backbone interact. energy: -0.813 local terms energy: -226.607884 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -56.760 flat angles P-C4'-P energy: -37.489 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 7.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1121.083484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.083484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.320429 (E_RNA) where: Base-Base interactions energy: -767.940 where: short stacking energy: -335.890 Base-Backbone interact. energy: -3.308 local terms energy: -357.072037 where: bonds (distance) C4'-P energy: -59.536 bonds (distance) P-C4' energy: -69.494 flat angles C4'-P-C4' energy: -77.693 flat angles P-C4'-P energy: -53.877 tors. eta vs tors. theta energy: -96.472 Dist. restrs. and SS energy: 7.237 (S_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: 139 Temperature: 0.950000 Total energy: -1105.758890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.758890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.092857 (E_RNA) where: Base-Base interactions energy: -774.711 where: short stacking energy: -301.192 Base-Backbone interact. energy: -0.411 local terms energy: -330.971155 where: bonds (distance) C4'-P energy: -61.684 bonds (distance) P-C4' energy: -70.134 flat angles C4'-P-C4' energy: -75.047 flat angles P-C4'-P energy: -42.730 tors. eta vs tors. theta energy: -81.376 Dist. restrs. and SS energy: 0.334 (S_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: 139 Temperature: 1.000000 Total energy: -1027.584248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.584248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.724224 (E_RNA) where: Base-Base interactions energy: -693.736 where: short stacking energy: -330.885 Base-Backbone interact. energy: -2.343 local terms energy: -337.645088 where: bonds (distance) C4'-P energy: -60.313 bonds (distance) P-C4' energy: -55.523 flat angles C4'-P-C4' energy: -73.084 flat angles P-C4'-P energy: -48.389 tors. eta vs tors. theta energy: -100.336 Dist. restrs. and SS energy: 6.140 (S_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: 139 Temperature: 1.050000 Total energy: -1020.378641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.378641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.963356 (E_RNA) where: Base-Base interactions energy: -706.580 where: short stacking energy: -309.527 Base-Backbone interact. energy: -1.097 local terms energy: -320.286350 where: bonds (distance) C4'-P energy: -65.388 bonds (distance) P-C4' energy: -47.503 flat angles C4'-P-C4' energy: -74.995 flat angles P-C4'-P energy: -38.690 tors. eta vs tors. theta energy: -93.711 Dist. restrs. and SS energy: 7.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -939.711327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.711327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.658545 (E_RNA) where: Base-Base interactions energy: -642.688 where: short stacking energy: -282.852 Base-Backbone interact. energy: -1.221 local terms energy: -300.749134 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -68.329 flat angles C4'-P-C4' energy: -61.940 flat angles P-C4'-P energy: -41.856 tors. eta vs tors. theta energy: -79.410 Dist. restrs. and SS energy: 4.947 (S_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: 139 Temperature: 1.150000 Total energy: -909.282270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.282270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.655346 (E_RNA) where: Base-Base interactions energy: -619.816 where: short stacking energy: -278.339 Base-Backbone interact. energy: -0.770 local terms energy: -289.069222 where: bonds (distance) C4'-P energy: -52.382 bonds (distance) P-C4' energy: -55.760 flat angles C4'-P-C4' energy: -67.887 flat angles P-C4'-P energy: -34.042 tors. eta vs tors. theta energy: -78.999 Dist. restrs. and SS energy: 0.373 (S_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: 139 Temperature: 1.200000 Total energy: -852.730866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.730866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.491760 (E_RNA) where: Base-Base interactions energy: -588.170 where: short stacking energy: -265.717 Base-Backbone interact. energy: -0.965 local terms energy: -266.356117 where: bonds (distance) C4'-P energy: -42.623 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -62.968 flat angles P-C4'-P energy: -45.506 tors. eta vs tors. theta energy: -72.810 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -802.859932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.859932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.754440 (E_RNA) where: Base-Base interactions energy: -552.832 where: short stacking energy: -242.775 Base-Backbone interact. energy: 1.892 local terms energy: -253.814662 where: bonds (distance) C4'-P energy: -61.676 bonds (distance) P-C4' energy: -47.143 flat angles C4'-P-C4' energy: -51.871 flat angles P-C4'-P energy: -37.702 tors. eta vs tors. theta energy: -55.423 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -783.585912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.585912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.357003 (E_RNA) where: Base-Base interactions energy: -518.224 where: short stacking energy: -216.442 Base-Backbone interact. energy: -0.391 local terms energy: -268.741872 where: bonds (distance) C4'-P energy: -48.464 bonds (distance) P-C4' energy: -64.048 flat angles C4'-P-C4' energy: -62.872 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -61.231 Dist. restrs. and SS energy: 3.771 (S_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: -709.305793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.305793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.520448 (E_RNA) where: Base-Base interactions energy: -488.901 where: short stacking energy: -183.839 Base-Backbone interact. energy: -1.725 local terms energy: -219.894392 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -51.842 flat angles C4'-P-C4' energy: -50.883 flat angles P-C4'-P energy: -36.931 tors. eta vs tors. theta energy: -37.150 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1128.748533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.748533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.276184 (E_RNA) where: Base-Base interactions energy: -790.361 where: short stacking energy: -337.104 Base-Backbone interact. energy: 0.632 local terms energy: -345.546944 where: bonds (distance) C4'-P energy: -59.268 bonds (distance) P-C4' energy: -64.601 flat angles C4'-P-C4' energy: -76.422 flat angles P-C4'-P energy: -46.811 tors. eta vs tors. theta energy: -98.444 Dist. restrs. and SS energy: 6.528 (S_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: 140 Temperature: 0.950000 Total energy: -1083.286588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.286588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.703662 (E_RNA) where: Base-Base interactions energy: -752.827 where: short stacking energy: -319.170 Base-Backbone interact. energy: 0.945 local terms energy: -331.822002 where: bonds (distance) C4'-P energy: -66.524 bonds (distance) P-C4' energy: -61.227 flat angles C4'-P-C4' energy: -68.342 flat angles P-C4'-P energy: -48.865 tors. eta vs tors. theta energy: -86.864 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1057.980312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.980312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.766552 (E_RNA) where: Base-Base interactions energy: -728.564 where: short stacking energy: -299.697 Base-Backbone interact. energy: -0.953 local terms energy: -335.250117 where: bonds (distance) C4'-P energy: -58.391 bonds (distance) P-C4' energy: -68.386 flat angles C4'-P-C4' energy: -65.030 flat angles P-C4'-P energy: -54.135 tors. eta vs tors. theta energy: -89.307 Dist. restrs. and SS energy: 6.786 (S_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: 140 Temperature: 1.050000 Total energy: -1012.368797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.368797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.123563 (E_RNA) where: Base-Base interactions energy: -687.591 where: short stacking energy: -306.564 Base-Backbone interact. energy: -1.704 local terms energy: -329.827907 where: bonds (distance) C4'-P energy: -60.003 bonds (distance) P-C4' energy: -64.121 flat angles C4'-P-C4' energy: -73.257 flat angles P-C4'-P energy: -40.177 tors. eta vs tors. theta energy: -92.270 Dist. restrs. and SS energy: 6.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -927.043436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.043436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.421575 (E_RNA) where: Base-Base interactions energy: -622.722 where: short stacking energy: -267.342 Base-Backbone interact. energy: -1.449 local terms energy: -308.250584 where: bonds (distance) C4'-P energy: -58.131 bonds (distance) P-C4' energy: -70.568 flat angles C4'-P-C4' energy: -66.672 flat angles P-C4'-P energy: -48.907 tors. eta vs tors. theta energy: -63.973 Dist. restrs. and SS energy: 5.378 (S_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: 140 Temperature: 1.150000 Total energy: -905.987631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.987631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.495338 (E_RNA) where: Base-Base interactions energy: -636.657 where: short stacking energy: -280.527 Base-Backbone interact. energy: -0.425 local terms energy: -269.413502 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -57.322 flat angles C4'-P-C4' energy: -59.507 flat angles P-C4'-P energy: -40.694 tors. eta vs tors. theta energy: -65.793 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -864.205198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.205198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.272429 (E_RNA) where: Base-Base interactions energy: -583.159 where: short stacking energy: -254.311 Base-Backbone interact. energy: -0.812 local terms energy: -288.302281 where: bonds (distance) C4'-P energy: -51.630 bonds (distance) P-C4' energy: -57.835 flat angles C4'-P-C4' energy: -65.802 flat angles P-C4'-P energy: -42.693 tors. eta vs tors. theta energy: -70.342 Dist. restrs. and SS energy: 8.067 (S_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: 140 Temperature: 1.250000 Total energy: -842.254018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.254018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.853402 (E_RNA) where: Base-Base interactions energy: -576.843 where: short stacking energy: -232.934 Base-Backbone interact. energy: -0.427 local terms energy: -266.583914 where: bonds (distance) C4'-P energy: -55.099 bonds (distance) P-C4' energy: -48.239 flat angles C4'-P-C4' energy: -57.653 flat angles P-C4'-P energy: -42.605 tors. eta vs tors. theta energy: -62.988 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -767.446010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.446010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.381945 (E_RNA) where: Base-Base interactions energy: -543.376 where: short stacking energy: -223.694 Base-Backbone interact. energy: 0.461 local terms energy: -230.467074 where: bonds (distance) C4'-P energy: -54.682 bonds (distance) P-C4' energy: -36.410 flat angles C4'-P-C4' energy: -51.343 flat angles P-C4'-P energy: -42.398 tors. eta vs tors. theta energy: -45.633 Dist. restrs. and SS energy: 5.936 (S_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: 140 Temperature: 1.350000 Total energy: -725.700145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.700145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.048698 (E_RNA) where: Base-Base interactions energy: -485.988 where: short stacking energy: -197.815 Base-Backbone interact. energy: 0.215 local terms energy: -244.275659 where: bonds (distance) C4'-P energy: -47.240 bonds (distance) P-C4' energy: -60.817 flat angles C4'-P-C4' energy: -61.424 flat angles P-C4'-P energy: -39.354 tors. eta vs tors. theta energy: -35.441 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1133.446695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.446695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.914303 (E_RNA) where: Base-Base interactions energy: -782.939 where: short stacking energy: -332.694 Base-Backbone interact. energy: -0.732 local terms energy: -355.242984 where: bonds (distance) C4'-P energy: -73.644 bonds (distance) P-C4' energy: -67.307 flat angles C4'-P-C4' energy: -73.622 flat angles P-C4'-P energy: -45.684 tors. eta vs tors. theta energy: -94.986 Dist. restrs. and SS energy: 5.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1089.795958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.795958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.179441 (E_RNA) where: Base-Base interactions energy: -759.669 where: short stacking energy: -326.218 Base-Backbone interact. energy: 0.411 local terms energy: -337.921549 where: bonds (distance) C4'-P energy: -61.966 bonds (distance) P-C4' energy: -67.697 flat angles C4'-P-C4' energy: -70.333 flat angles P-C4'-P energy: -43.364 tors. eta vs tors. theta energy: -94.561 Dist. restrs. and SS energy: 7.383 (S_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: 141 Temperature: 1.000000 Total energy: -1059.074564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.074564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.097681 (E_RNA) where: Base-Base interactions energy: -738.458 where: short stacking energy: -294.264 Base-Backbone interact. energy: -1.975 local terms energy: -318.664691 where: bonds (distance) C4'-P energy: -57.672 bonds (distance) P-C4' energy: -52.666 flat angles C4'-P-C4' energy: -75.841 flat angles P-C4'-P energy: -50.491 tors. eta vs tors. theta energy: -81.995 Dist. restrs. and SS energy: 0.023 (S_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: 141 Temperature: 1.050000 Total energy: -1008.288112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.288112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.827843 (E_RNA) where: Base-Base interactions energy: -690.524 where: short stacking energy: -308.158 Base-Backbone interact. energy: 0.164 local terms energy: -323.467983 where: bonds (distance) C4'-P energy: -60.375 bonds (distance) P-C4' energy: -60.228 flat angles C4'-P-C4' energy: -63.897 flat angles P-C4'-P energy: -44.820 tors. eta vs tors. theta energy: -94.147 Dist. restrs. and SS energy: 5.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -941.337376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.337376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.089510 (E_RNA) where: Base-Base interactions energy: -633.604 where: short stacking energy: -259.828 Base-Backbone interact. energy: 0.315 local terms energy: -314.800379 where: bonds (distance) C4'-P energy: -63.141 bonds (distance) P-C4' energy: -53.792 flat angles C4'-P-C4' energy: -71.794 flat angles P-C4'-P energy: -53.807 tors. eta vs tors. theta energy: -72.267 Dist. restrs. and SS energy: 6.752 (S_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: 141 Temperature: 1.150000 Total energy: -927.112768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.112768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.219320 (E_RNA) where: Base-Base interactions energy: -629.173 where: short stacking energy: -259.998 Base-Backbone interact. energy: -2.082 local terms energy: -295.963904 where: bonds (distance) C4'-P energy: -55.252 bonds (distance) P-C4' energy: -57.872 flat angles C4'-P-C4' energy: -65.868 flat angles P-C4'-P energy: -47.189 tors. eta vs tors. theta energy: -69.782 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -828.324958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.324958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.123076 (E_RNA) where: Base-Base interactions energy: -556.608 where: short stacking energy: -236.378 Base-Backbone interact. energy: -0.385 local terms energy: -272.129488 where: bonds (distance) C4'-P energy: -50.215 bonds (distance) P-C4' energy: -52.300 flat angles C4'-P-C4' energy: -57.259 flat angles P-C4'-P energy: -45.423 tors. eta vs tors. theta energy: -66.932 Dist. restrs. and SS energy: 0.798 (S_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: 141 Temperature: 1.250000 Total energy: -841.566937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.566937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.505886 (E_RNA) where: Base-Base interactions energy: -562.291 where: short stacking energy: -250.625 Base-Backbone interact. energy: -0.613 local terms energy: -279.601596 where: bonds (distance) C4'-P energy: -52.918 bonds (distance) P-C4' energy: -52.679 flat angles C4'-P-C4' energy: -63.696 flat angles P-C4'-P energy: -48.538 tors. eta vs tors. theta energy: -61.770 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -739.917720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.917720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.972106 (E_RNA) where: Base-Base interactions energy: -487.143 where: short stacking energy: -209.521 Base-Backbone interact. energy: -0.827 local terms energy: -254.002380 where: bonds (distance) C4'-P energy: -54.407 bonds (distance) P-C4' energy: -56.561 flat angles C4'-P-C4' energy: -61.461 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 2.054 (S_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: 141 Temperature: 1.350000 Total energy: -692.960399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.960399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.223914 (E_RNA) where: Base-Base interactions energy: -456.506 where: short stacking energy: -194.903 Base-Backbone interact. energy: 3.715 local terms energy: -243.432431 where: bonds (distance) C4'-P energy: -54.388 bonds (distance) P-C4' energy: -59.704 flat angles C4'-P-C4' energy: -55.033 flat angles P-C4'-P energy: -39.212 tors. eta vs tors. theta energy: -35.095 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1128.502682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.502682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.925523 (E_RNA) where: Base-Base interactions energy: -784.929 where: short stacking energy: -318.343 Base-Backbone interact. energy: -1.339 local terms energy: -348.657021 where: bonds (distance) C4'-P energy: -70.486 bonds (distance) P-C4' energy: -63.651 flat angles C4'-P-C4' energy: -64.810 flat angles P-C4'-P energy: -53.324 tors. eta vs tors. theta energy: -96.386 Dist. restrs. and SS energy: 6.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1080.270236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.270236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.025639 (E_RNA) where: Base-Base interactions energy: -747.205 where: short stacking energy: -333.049 Base-Backbone interact. energy: -2.429 local terms energy: -338.392123 where: bonds (distance) C4'-P energy: -59.840 bonds (distance) P-C4' energy: -62.420 flat angles C4'-P-C4' energy: -73.104 flat angles P-C4'-P energy: -50.689 tors. eta vs tors. theta energy: -92.339 Dist. restrs. and SS energy: 7.755 (S_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: 142 Temperature: 1.000000 Total energy: -1058.867619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.867619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.462833 (E_RNA) where: Base-Base interactions energy: -750.349 where: short stacking energy: -300.126 Base-Backbone interact. energy: 0.767 local terms energy: -309.880443 where: bonds (distance) C4'-P energy: -66.125 bonds (distance) P-C4' energy: -60.335 flat angles C4'-P-C4' energy: -67.599 flat angles P-C4'-P energy: -37.449 tors. eta vs tors. theta energy: -78.373 Dist. restrs. and SS energy: 0.595 (S_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: 142 Temperature: 1.050000 Total energy: -1017.297373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.297373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.622438 (E_RNA) where: Base-Base interactions energy: -695.244 where: short stacking energy: -295.158 Base-Backbone interact. energy: 0.029 local terms energy: -329.407356 where: bonds (distance) C4'-P energy: -57.319 bonds (distance) P-C4' energy: -63.712 flat angles C4'-P-C4' energy: -69.640 flat angles P-C4'-P energy: -48.000 tors. eta vs tors. theta energy: -90.737 Dist. restrs. and SS energy: 7.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -950.456476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.456476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.525084 (E_RNA) where: Base-Base interactions energy: -635.515 where: short stacking energy: -268.345 Base-Backbone interact. energy: 4.107 local terms energy: -326.116571 where: bonds (distance) C4'-P energy: -67.474 bonds (distance) P-C4' energy: -63.538 flat angles C4'-P-C4' energy: -74.512 flat angles P-C4'-P energy: -50.578 tors. eta vs tors. theta energy: -70.014 Dist. restrs. and SS energy: 7.069 (S_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: 142 Temperature: 1.150000 Total energy: -902.369065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.369065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.904228 (E_RNA) where: Base-Base interactions energy: -621.245 where: short stacking energy: -250.816 Base-Backbone interact. energy: -0.303 local terms energy: -281.357028 where: bonds (distance) C4'-P energy: -60.691 bonds (distance) P-C4' energy: -51.616 flat angles C4'-P-C4' energy: -56.779 flat angles P-C4'-P energy: -39.911 tors. eta vs tors. theta energy: -72.360 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -837.144993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.144993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.309041 (E_RNA) where: Base-Base interactions energy: -564.764 where: short stacking energy: -240.525 Base-Backbone interact. energy: -1.124 local terms energy: -271.421284 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -59.308 flat angles C4'-P-C4' energy: -61.574 flat angles P-C4'-P energy: -45.447 tors. eta vs tors. theta energy: -63.482 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -809.649145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.649145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.413715 (E_RNA) where: Base-Base interactions energy: -528.439 where: short stacking energy: -218.647 Base-Backbone interact. energy: -0.858 local terms energy: -281.116148 where: bonds (distance) C4'-P energy: -47.959 bonds (distance) P-C4' energy: -66.121 flat angles C4'-P-C4' energy: -55.361 flat angles P-C4'-P energy: -47.312 tors. eta vs tors. theta energy: -64.363 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -750.723959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.723959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.496911 (E_RNA) where: Base-Base interactions energy: -486.928 where: short stacking energy: -209.253 Base-Backbone interact. energy: -2.151 local terms energy: -268.418780 where: bonds (distance) C4'-P energy: -52.968 bonds (distance) P-C4' energy: -57.960 flat angles C4'-P-C4' energy: -57.708 flat angles P-C4'-P energy: -40.782 tors. eta vs tors. theta energy: -59.000 Dist. restrs. and SS energy: 6.773 (S_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: 142 Temperature: 1.350000 Total energy: -703.940951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.940951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.383702 (E_RNA) where: Base-Base interactions energy: -484.190 where: short stacking energy: -196.518 Base-Backbone interact. energy: -0.997 local terms energy: -227.196465 where: bonds (distance) C4'-P energy: -54.023 bonds (distance) P-C4' energy: -52.884 flat angles C4'-P-C4' energy: -43.958 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -42.996 Dist. restrs. and SS energy: 8.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1123.695438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.695438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.366075 (E_RNA) where: Base-Base interactions energy: -784.058 where: short stacking energy: -353.499 Base-Backbone interact. energy: -0.696 local terms energy: -346.612215 where: bonds (distance) C4'-P energy: -60.000 bonds (distance) P-C4' energy: -62.759 flat angles C4'-P-C4' energy: -73.501 flat angles P-C4'-P energy: -50.343 tors. eta vs tors. theta energy: -100.008 Dist. restrs. and SS energy: 7.671 (S_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: 143 Temperature: 0.950000 Total energy: -1073.430980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.430980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.634510 (E_RNA) where: Base-Base interactions energy: -752.434 where: short stacking energy: -309.750 Base-Backbone interact. energy: 0.471 local terms energy: -321.672069 where: bonds (distance) C4'-P energy: -65.884 bonds (distance) P-C4' energy: -60.295 flat angles C4'-P-C4' energy: -71.196 flat angles P-C4'-P energy: -41.917 tors. eta vs tors. theta energy: -82.380 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1068.048490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.048490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.812497 (E_RNA) where: Base-Base interactions energy: -752.034 where: short stacking energy: -314.874 Base-Backbone interact. energy: -2.453 local terms energy: -322.325322 where: bonds (distance) C4'-P energy: -70.038 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -67.507 flat angles P-C4'-P energy: -41.557 tors. eta vs tors. theta energy: -93.609 Dist. restrs. and SS energy: 8.764 (S_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: 143 Temperature: 1.050000 Total energy: -1008.482765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.482765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.643043 (E_RNA) where: Base-Base interactions energy: -686.284 where: short stacking energy: -311.942 Base-Backbone interact. energy: 0.243 local terms energy: -328.601526 where: bonds (distance) C4'-P energy: -53.384 bonds (distance) P-C4' energy: -70.194 flat angles C4'-P-C4' energy: -68.464 flat angles P-C4'-P energy: -44.074 tors. eta vs tors. theta energy: -92.485 Dist. restrs. and SS energy: 6.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -954.266910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.266910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.362999 (E_RNA) where: Base-Base interactions energy: -632.684 where: short stacking energy: -283.158 Base-Backbone interact. energy: -0.622 local terms energy: -327.056529 where: bonds (distance) C4'-P energy: -61.708 bonds (distance) P-C4' energy: -64.145 flat angles C4'-P-C4' energy: -69.156 flat angles P-C4'-P energy: -51.034 tors. eta vs tors. theta energy: -81.013 Dist. restrs. and SS energy: 6.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -857.800800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.800800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.961577 (E_RNA) where: Base-Base interactions energy: -575.875 where: short stacking energy: -244.723 Base-Backbone interact. energy: -0.901 local terms energy: -282.186004 where: bonds (distance) C4'-P energy: -57.968 bonds (distance) P-C4' energy: -59.823 flat angles C4'-P-C4' energy: -55.545 flat angles P-C4'-P energy: -37.072 tors. eta vs tors. theta energy: -71.777 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -863.889271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.889271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.038909 (E_RNA) where: Base-Base interactions energy: -596.240 where: short stacking energy: -242.640 Base-Backbone interact. energy: -1.648 local terms energy: -267.151083 where: bonds (distance) C4'-P energy: -54.131 bonds (distance) P-C4' energy: -55.642 flat angles C4'-P-C4' energy: -60.057 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -70.285 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -790.376165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.376165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.611341 (E_RNA) where: Base-Base interactions energy: -550.945 where: short stacking energy: -229.541 Base-Backbone interact. energy: -1.611 local terms energy: -244.055675 where: bonds (distance) C4'-P energy: -51.570 bonds (distance) P-C4' energy: -58.007 flat angles C4'-P-C4' energy: -45.951 flat angles P-C4'-P energy: -35.063 tors. eta vs tors. theta energy: -53.465 Dist. restrs. and SS energy: 6.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -744.429547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.429547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.508622 (E_RNA) where: Base-Base interactions energy: -502.994 where: short stacking energy: -216.945 Base-Backbone interact. energy: 1.328 local terms energy: -245.842788 where: bonds (distance) C4'-P energy: -54.904 bonds (distance) P-C4' energy: -49.769 flat angles C4'-P-C4' energy: -47.959 flat angles P-C4'-P energy: -49.003 tors. eta vs tors. theta energy: -44.207 Dist. restrs. and SS energy: 3.079 (S_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: 143 Temperature: 1.350000 Total energy: -711.231362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.231362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.712415 (E_RNA) where: Base-Base interactions energy: -478.289 where: short stacking energy: -197.435 Base-Backbone interact. energy: -1.262 local terms energy: -237.161145 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -58.605 flat angles C4'-P-C4' energy: -63.089 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: 5.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1124.786598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.786598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.087710 (E_RNA) where: Base-Base interactions energy: -769.633 where: short stacking energy: -328.991 Base-Backbone interact. energy: -0.996 local terms energy: -360.458428 where: bonds (distance) C4'-P energy: -63.796 bonds (distance) P-C4' energy: -61.165 flat angles C4'-P-C4' energy: -79.612 flat angles P-C4'-P energy: -57.396 tors. eta vs tors. theta energy: -98.490 Dist. restrs. and SS energy: 6.301 (S_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: 144 Temperature: 0.950000 Total energy: -1077.192888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.192888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.590495 (E_RNA) where: Base-Base interactions energy: -760.282 where: short stacking energy: -296.315 Base-Backbone interact. energy: -1.280 local terms energy: -316.028048 where: bonds (distance) C4'-P energy: -55.759 bonds (distance) P-C4' energy: -70.916 flat angles C4'-P-C4' energy: -66.922 flat angles P-C4'-P energy: -42.793 tors. eta vs tors. theta energy: -79.639 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1081.392677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.392677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.100097 (E_RNA) where: Base-Base interactions energy: -743.192 where: short stacking energy: -315.616 Base-Backbone interact. energy: -1.557 local terms energy: -345.351933 where: bonds (distance) C4'-P energy: -71.015 bonds (distance) P-C4' energy: -59.365 flat angles C4'-P-C4' energy: -71.843 flat angles P-C4'-P energy: -47.606 tors. eta vs tors. theta energy: -95.523 Dist. restrs. and SS energy: 8.707 (S_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: 144 Temperature: 1.050000 Total energy: -985.196340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.196340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.332821 (E_RNA) where: Base-Base interactions energy: -659.663 where: short stacking energy: -290.061 Base-Backbone interact. energy: -1.053 local terms energy: -331.616960 where: bonds (distance) C4'-P energy: -66.149 bonds (distance) P-C4' energy: -64.320 flat angles C4'-P-C4' energy: -66.382 flat angles P-C4'-P energy: -45.675 tors. eta vs tors. theta energy: -89.090 Dist. restrs. and SS energy: 7.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -936.597456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.597456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.903944 (E_RNA) where: Base-Base interactions energy: -648.769 where: short stacking energy: -271.785 Base-Backbone interact. energy: -0.537 local terms energy: -294.598420 where: bonds (distance) C4'-P energy: -44.175 bonds (distance) P-C4' energy: -60.278 flat angles C4'-P-C4' energy: -66.693 flat angles P-C4'-P energy: -54.537 tors. eta vs tors. theta energy: -68.915 Dist. restrs. and SS energy: 7.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -897.682648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.682648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.080819 (E_RNA) where: Base-Base interactions energy: -614.699 where: short stacking energy: -265.957 Base-Backbone interact. energy: -0.532 local terms energy: -282.849294 where: bonds (distance) C4'-P energy: -53.000 bonds (distance) P-C4' energy: -53.831 flat angles C4'-P-C4' energy: -64.391 flat angles P-C4'-P energy: -45.271 tors. eta vs tors. theta energy: -66.356 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -850.588709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.588709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.949993 (E_RNA) where: Base-Base interactions energy: -572.089 where: short stacking energy: -240.493 Base-Backbone interact. energy: -1.365 local terms energy: -280.495350 where: bonds (distance) C4'-P energy: -52.015 bonds (distance) P-C4' energy: -46.319 flat angles C4'-P-C4' energy: -62.802 flat angles P-C4'-P energy: -48.766 tors. eta vs tors. theta energy: -70.594 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -812.370360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.370360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.935671 (E_RNA) where: Base-Base interactions energy: -542.393 where: short stacking energy: -220.131 Base-Backbone interact. energy: -0.918 local terms energy: -269.624831 where: bonds (distance) C4'-P energy: -61.581 bonds (distance) P-C4' energy: -55.684 flat angles C4'-P-C4' energy: -60.054 flat angles P-C4'-P energy: -37.731 tors. eta vs tors. theta energy: -54.574 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -761.412357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.412357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.081125 (E_RNA) where: Base-Base interactions energy: -503.090 where: short stacking energy: -226.052 Base-Backbone interact. energy: -1.804 local terms energy: -262.187105 where: bonds (distance) C4'-P energy: -42.530 bonds (distance) P-C4' energy: -61.542 flat angles C4'-P-C4' energy: -70.579 flat angles P-C4'-P energy: -33.977 tors. eta vs tors. theta energy: -53.559 Dist. restrs. and SS energy: 5.669 (S_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: 144 Temperature: 1.350000 Total energy: -690.831792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.831792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.347003 (E_RNA) where: Base-Base interactions energy: -456.381 where: short stacking energy: -194.463 Base-Backbone interact. energy: -0.368 local terms energy: -239.598556 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -57.767 flat angles P-C4'-P energy: -47.746 tors. eta vs tors. theta energy: -44.194 Dist. restrs. and SS energy: 5.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1130.342575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.342575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.408895 (E_RNA) where: Base-Base interactions energy: -784.322 where: short stacking energy: -354.382 Base-Backbone interact. energy: -1.501 local terms energy: -350.585924 where: bonds (distance) C4'-P energy: -61.899 bonds (distance) P-C4' energy: -65.082 flat angles C4'-P-C4' energy: -72.139 flat angles P-C4'-P energy: -45.492 tors. eta vs tors. theta energy: -105.975 Dist. restrs. and SS energy: 6.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1091.815690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.815690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.710838 (E_RNA) where: Base-Base interactions energy: -766.546 where: short stacking energy: -292.678 Base-Backbone interact. energy: -0.611 local terms energy: -334.553137 where: bonds (distance) C4'-P energy: -60.131 bonds (distance) P-C4' energy: -65.651 flat angles C4'-P-C4' energy: -60.269 flat angles P-C4'-P energy: -53.087 tors. eta vs tors. theta energy: -95.415 Dist. restrs. and SS energy: 9.895 (S_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: 145 Temperature: 1.000000 Total energy: -1062.031133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.031133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.648973 (E_RNA) where: Base-Base interactions energy: -739.261 where: short stacking energy: -296.662 Base-Backbone interact. energy: 0.746 local terms energy: -324.134307 where: bonds (distance) C4'-P energy: -63.355 bonds (distance) P-C4' energy: -59.631 flat angles C4'-P-C4' energy: -77.741 flat angles P-C4'-P energy: -54.336 tors. eta vs tors. theta energy: -69.071 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -964.741718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.741718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.574251 (E_RNA) where: Base-Base interactions energy: -658.063 where: short stacking energy: -277.142 Base-Backbone interact. energy: 1.366 local terms energy: -314.877649 where: bonds (distance) C4'-P energy: -63.622 bonds (distance) P-C4' energy: -60.725 flat angles C4'-P-C4' energy: -62.916 flat angles P-C4'-P energy: -49.941 tors. eta vs tors. theta energy: -77.675 Dist. restrs. and SS energy: 6.833 (S_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: 145 Temperature: 1.100000 Total energy: -979.652951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.652951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.244458 (E_RNA) where: Base-Base interactions energy: -675.787 where: short stacking energy: -290.603 Base-Backbone interact. energy: -0.409 local terms energy: -310.049117 where: bonds (distance) C4'-P energy: -61.687 bonds (distance) P-C4' energy: -52.426 flat angles C4'-P-C4' energy: -67.715 flat angles P-C4'-P energy: -45.465 tors. eta vs tors. theta energy: -82.756 Dist. restrs. and SS energy: 6.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -872.651647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.651647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.332193 (E_RNA) where: Base-Base interactions energy: -602.673 where: short stacking energy: -247.070 Base-Backbone interact. energy: -1.248 local terms energy: -270.411447 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -63.609 flat angles C4'-P-C4' energy: -64.195 flat angles P-C4'-P energy: -39.520 tors. eta vs tors. theta energy: -62.349 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -849.085084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.085084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.306641 (E_RNA) where: Base-Base interactions energy: -585.729 where: short stacking energy: -250.097 Base-Backbone interact. energy: 0.858 local terms energy: -264.435013 where: bonds (distance) C4'-P energy: -45.602 bonds (distance) P-C4' energy: -47.722 flat angles C4'-P-C4' energy: -52.774 flat angles P-C4'-P energy: -45.909 tors. eta vs tors. theta energy: -72.429 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -820.426987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.426987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.320731 (E_RNA) where: Base-Base interactions energy: -537.838 where: short stacking energy: -218.618 Base-Backbone interact. energy: -1.825 local terms energy: -281.657111 where: bonds (distance) C4'-P energy: -66.292 bonds (distance) P-C4' energy: -48.711 flat angles C4'-P-C4' energy: -67.075 flat angles P-C4'-P energy: -38.578 tors. eta vs tors. theta energy: -61.002 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -747.299723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.299723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.769021 (E_RNA) where: Base-Base interactions energy: -515.722 where: short stacking energy: -228.583 Base-Backbone interact. energy: -2.277 local terms energy: -236.770125 where: bonds (distance) C4'-P energy: -41.827 bonds (distance) P-C4' energy: -63.454 flat angles C4'-P-C4' energy: -53.263 flat angles P-C4'-P energy: -37.619 tors. eta vs tors. theta energy: -40.607 Dist. restrs. and SS energy: 7.469 (S_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: 145 Temperature: 1.350000 Total energy: -685.051069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.051069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.652252 (E_RNA) where: Base-Base interactions energy: -467.443 where: short stacking energy: -197.318 Base-Backbone interact. energy: -0.775 local terms energy: -222.434383 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -62.786 flat angles C4'-P-C4' energy: -56.540 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -33.340 Dist. restrs. and SS energy: 5.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1136.324603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.324603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.398299 (E_RNA) where: Base-Base interactions energy: -785.691 where: short stacking energy: -329.582 Base-Backbone interact. energy: 0.227 local terms energy: -359.934241 where: bonds (distance) C4'-P energy: -68.150 bonds (distance) P-C4' energy: -69.199 flat angles C4'-P-C4' energy: -72.510 flat angles P-C4'-P energy: -54.438 tors. eta vs tors. theta energy: -95.637 Dist. restrs. and SS energy: 9.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1097.036235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.036235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.265441 (E_RNA) where: Base-Base interactions energy: -762.754 where: short stacking energy: -340.252 Base-Backbone interact. energy: -0.253 local terms energy: -340.259215 where: bonds (distance) C4'-P energy: -60.132 bonds (distance) P-C4' energy: -65.232 flat angles C4'-P-C4' energy: -70.316 flat angles P-C4'-P energy: -44.018 tors. eta vs tors. theta energy: -100.561 Dist. restrs. and SS energy: 6.229 (S_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: 146 Temperature: 1.000000 Total energy: -1051.035214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.035214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.663360 (E_RNA) where: Base-Base interactions energy: -735.308 where: short stacking energy: -297.959 Base-Backbone interact. energy: -1.493 local terms energy: -314.861736 where: bonds (distance) C4'-P energy: -55.569 bonds (distance) P-C4' energy: -67.024 flat angles C4'-P-C4' energy: -63.738 flat angles P-C4'-P energy: -49.512 tors. eta vs tors. theta energy: -79.019 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -967.476255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.476255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.926342 (E_RNA) where: Base-Base interactions energy: -663.682 where: short stacking energy: -282.732 Base-Backbone interact. energy: -0.869 local terms energy: -310.374626 where: bonds (distance) C4'-P energy: -56.159 bonds (distance) P-C4' energy: -64.280 flat angles C4'-P-C4' energy: -58.701 flat angles P-C4'-P energy: -47.902 tors. eta vs tors. theta energy: -83.333 Dist. restrs. and SS energy: 7.450 (S_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: 146 Temperature: 1.100000 Total energy: -985.386704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.386704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.024969 (E_RNA) where: Base-Base interactions energy: -675.091 where: short stacking energy: -290.348 Base-Backbone interact. energy: -2.068 local terms energy: -315.865364 where: bonds (distance) C4'-P energy: -56.365 bonds (distance) P-C4' energy: -58.774 flat angles C4'-P-C4' energy: -64.716 flat angles P-C4'-P energy: -46.654 tors. eta vs tors. theta energy: -89.355 Dist. restrs. and SS energy: 7.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -892.762980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.762980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.479735 (E_RNA) where: Base-Base interactions energy: -590.141 where: short stacking energy: -232.174 Base-Backbone interact. energy: -0.636 local terms energy: -303.702905 where: bonds (distance) C4'-P energy: -60.263 bonds (distance) P-C4' energy: -63.916 flat angles C4'-P-C4' energy: -65.375 flat angles P-C4'-P energy: -49.391 tors. eta vs tors. theta energy: -64.759 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -855.993129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.993129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.576660 (E_RNA) where: Base-Base interactions energy: -577.964 where: short stacking energy: -260.748 Base-Backbone interact. energy: -1.943 local terms energy: -277.670544 where: bonds (distance) C4'-P energy: -57.506 bonds (distance) P-C4' energy: -47.223 flat angles C4'-P-C4' energy: -55.840 flat angles P-C4'-P energy: -43.275 tors. eta vs tors. theta energy: -73.827 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -875.836999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.836999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.395308 (E_RNA) where: Base-Base interactions energy: -591.039 where: short stacking energy: -264.412 Base-Backbone interact. energy: 1.066 local terms energy: -286.422497 where: bonds (distance) C4'-P energy: -58.147 bonds (distance) P-C4' energy: -53.609 flat angles C4'-P-C4' energy: -66.307 flat angles P-C4'-P energy: -37.268 tors. eta vs tors. theta energy: -71.093 Dist. restrs. and SS energy: 0.558 (S_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: 146 Temperature: 1.300000 Total energy: -739.531502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.531502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.194738 (E_RNA) where: Base-Base interactions energy: -503.405 where: short stacking energy: -211.584 Base-Backbone interact. energy: -0.938 local terms energy: -239.852115 where: bonds (distance) C4'-P energy: -50.332 bonds (distance) P-C4' energy: -45.310 flat angles C4'-P-C4' energy: -58.398 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 4.663 (S_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: -683.253787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.253787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.323282 (E_RNA) where: Base-Base interactions energy: -462.282 where: short stacking energy: -197.987 Base-Backbone interact. energy: 1.528 local terms energy: -231.569428 where: bonds (distance) C4'-P energy: -54.006 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -47.953 flat angles P-C4'-P energy: -38.175 tors. eta vs tors. theta energy: -43.371 Dist. restrs. and SS energy: 9.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1133.571757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.571757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.556619 (E_RNA) where: Base-Base interactions energy: -790.883 where: short stacking energy: -343.158 Base-Backbone interact. energy: -1.028 local terms energy: -350.645036 where: bonds (distance) C4'-P energy: -58.859 bonds (distance) P-C4' energy: -64.945 flat angles C4'-P-C4' energy: -74.099 flat angles P-C4'-P energy: -55.204 tors. eta vs tors. theta energy: -97.537 Dist. restrs. and SS energy: 8.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1084.664829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.664829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.012300 (E_RNA) where: Base-Base interactions energy: -751.388 where: short stacking energy: -328.082 Base-Backbone interact. energy: -1.110 local terms energy: -338.514896 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -67.957 flat angles C4'-P-C4' energy: -75.850 flat angles P-C4'-P energy: -52.966 tors. eta vs tors. theta energy: -97.190 Dist. restrs. and SS energy: 6.347 (S_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: 147 Temperature: 1.000000 Total energy: -1066.465057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.465057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.182126 (E_RNA) where: Base-Base interactions energy: -731.600 where: short stacking energy: -281.835 Base-Backbone interact. energy: -2.665 local terms energy: -332.916506 where: bonds (distance) C4'-P energy: -73.888 bonds (distance) P-C4' energy: -66.936 flat angles C4'-P-C4' energy: -72.144 flat angles P-C4'-P energy: -44.700 tors. eta vs tors. theta energy: -75.248 Dist. restrs. and SS energy: 0.717 (S_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: 147 Temperature: 1.050000 Total energy: -1002.620970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.620970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.936622 (E_RNA) where: Base-Base interactions energy: -696.196 where: short stacking energy: -305.034 Base-Backbone interact. energy: -0.566 local terms energy: -313.174679 where: bonds (distance) C4'-P energy: -54.858 bonds (distance) P-C4' energy: -52.979 flat angles C4'-P-C4' energy: -67.733 flat angles P-C4'-P energy: -51.990 tors. eta vs tors. theta energy: -85.615 Dist. restrs. and SS energy: 7.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -948.093886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.093886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.574401 (E_RNA) where: Base-Base interactions energy: -653.015 where: short stacking energy: -281.466 Base-Backbone interact. energy: -2.123 local terms energy: -299.437264 where: bonds (distance) C4'-P energy: -53.906 bonds (distance) P-C4' energy: -60.432 flat angles C4'-P-C4' energy: -63.899 flat angles P-C4'-P energy: -38.320 tors. eta vs tors. theta energy: -82.880 Dist. restrs. and SS energy: 6.481 (S_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: -888.188346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.188346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.420992 (E_RNA) where: Base-Base interactions energy: -595.639 where: short stacking energy: -259.040 Base-Backbone interact. energy: 0.105 local terms energy: -292.886789 where: bonds (distance) C4'-P energy: -47.942 bonds (distance) P-C4' energy: -55.597 flat angles C4'-P-C4' energy: -78.915 flat angles P-C4'-P energy: -43.490 tors. eta vs tors. theta energy: -66.943 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -866.206892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.206892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.186612 (E_RNA) where: Base-Base interactions energy: -588.922 where: short stacking energy: -249.147 Base-Backbone interact. energy: 2.281 local terms energy: -280.546229 where: bonds (distance) C4'-P energy: -52.314 bonds (distance) P-C4' energy: -58.920 flat angles C4'-P-C4' energy: -62.799 flat angles P-C4'-P energy: -41.645 tors. eta vs tors. theta energy: -64.869 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -868.223047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.223047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.221674 (E_RNA) where: Base-Base interactions energy: -595.320 where: short stacking energy: -248.856 Base-Backbone interact. energy: -1.179 local terms energy: -273.723455 where: bonds (distance) C4'-P energy: -57.301 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -64.301 flat angles P-C4'-P energy: -40.068 tors. eta vs tors. theta energy: -71.062 Dist. restrs. and SS energy: 1.999 (S_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: 147 Temperature: 1.300000 Total energy: -728.758505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.758505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.326913 (E_RNA) where: Base-Base interactions energy: -481.173 where: short stacking energy: -207.748 Base-Backbone interact. energy: -1.277 local terms energy: -258.877103 where: bonds (distance) C4'-P energy: -52.142 bonds (distance) P-C4' energy: -60.478 flat angles C4'-P-C4' energy: -56.605 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -57.093 Dist. restrs. and SS energy: 12.568 (S_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: -705.894529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.894529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.864467 (E_RNA) where: Base-Base interactions energy: -473.551 where: short stacking energy: -206.613 Base-Backbone interact. energy: -0.945 local terms energy: -235.368213 where: bonds (distance) C4'-P energy: -44.063 bonds (distance) P-C4' energy: -67.352 flat angles C4'-P-C4' energy: -46.632 flat angles P-C4'-P energy: -37.299 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1132.928008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.928008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.120846 (E_RNA) where: Base-Base interactions energy: -780.869 where: short stacking energy: -339.102 Base-Backbone interact. energy: -2.081 local terms energy: -358.170662 where: bonds (distance) C4'-P energy: -67.925 bonds (distance) P-C4' energy: -63.716 flat angles C4'-P-C4' energy: -71.311 flat angles P-C4'-P energy: -49.519 tors. eta vs tors. theta energy: -105.700 Dist. restrs. and SS energy: 8.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1078.998227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.998227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.164198 (E_RNA) where: Base-Base interactions energy: -743.093 where: short stacking energy: -329.688 Base-Backbone interact. energy: 0.365 local terms energy: -337.436307 where: bonds (distance) C4'-P energy: -72.533 bonds (distance) P-C4' energy: -51.508 flat angles C4'-P-C4' energy: -69.177 flat angles P-C4'-P energy: -46.544 tors. eta vs tors. theta energy: -97.675 Dist. restrs. and SS energy: 1.166 (S_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: 148 Temperature: 1.000000 Total energy: -1053.576189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.576189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.090016 (E_RNA) where: Base-Base interactions energy: -741.505 where: short stacking energy: -306.455 Base-Backbone interact. energy: -2.487 local terms energy: -310.098115 where: bonds (distance) C4'-P energy: -57.520 bonds (distance) P-C4' energy: -58.765 flat angles C4'-P-C4' energy: -66.685 flat angles P-C4'-P energy: -45.206 tors. eta vs tors. theta energy: -81.923 Dist. restrs. and SS energy: 0.514 (S_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: 148 Temperature: 1.050000 Total energy: -1005.983694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.983694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.002079 (E_RNA) where: Base-Base interactions energy: -687.310 where: short stacking energy: -293.063 Base-Backbone interact. energy: -1.488 local terms energy: -325.204443 where: bonds (distance) C4'-P energy: -55.344 bonds (distance) P-C4' energy: -69.216 flat angles C4'-P-C4' energy: -74.542 flat angles P-C4'-P energy: -36.369 tors. eta vs tors. theta energy: -89.734 Dist. restrs. and SS energy: 8.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -955.451162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.451162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.653484 (E_RNA) where: Base-Base interactions energy: -645.700 where: short stacking energy: -284.216 Base-Backbone interact. energy: 0.569 local terms energy: -316.522319 where: bonds (distance) C4'-P energy: -60.542 bonds (distance) P-C4' energy: -59.252 flat angles C4'-P-C4' energy: -66.901 flat angles P-C4'-P energy: -42.648 tors. eta vs tors. theta energy: -87.178 Dist. restrs. and SS energy: 6.202 (S_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: -931.724348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.724348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.266491 (E_RNA) where: Base-Base interactions energy: -634.652 where: short stacking energy: -286.789 Base-Backbone interact. energy: 0.167 local terms energy: -297.781536 where: bonds (distance) C4'-P energy: -55.550 bonds (distance) P-C4' energy: -62.038 flat angles C4'-P-C4' energy: -63.549 flat angles P-C4'-P energy: -36.950 tors. eta vs tors. theta energy: -79.695 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -891.574787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.574787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.418770 (E_RNA) where: Base-Base interactions energy: -601.152 where: short stacking energy: -239.037 Base-Backbone interact. energy: -0.773 local terms energy: -291.493874 where: bonds (distance) C4'-P energy: -60.539 bonds (distance) P-C4' energy: -49.361 flat angles C4'-P-C4' energy: -63.689 flat angles P-C4'-P energy: -46.497 tors. eta vs tors. theta energy: -71.408 Dist. restrs. and SS energy: 1.844 (S_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: 148 Temperature: 1.250000 Total energy: -824.574023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.574023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.944152 (E_RNA) where: Base-Base interactions energy: -573.105 where: short stacking energy: -238.543 Base-Backbone interact. energy: 0.093 local terms energy: -253.931856 where: bonds (distance) C4'-P energy: -52.299 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -61.071 flat angles P-C4'-P energy: -41.028 tors. eta vs tors. theta energy: -56.607 Dist. restrs. and SS energy: 2.370 (S_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: -754.047164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.047164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.593911 (E_RNA) where: Base-Base interactions energy: -498.608 where: short stacking energy: -208.273 Base-Backbone interact. energy: -1.393 local terms energy: -258.592635 where: bonds (distance) C4'-P energy: -61.972 bonds (distance) P-C4' energy: -52.916 flat angles C4'-P-C4' energy: -69.402 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 4.547 (S_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: 148 Temperature: 1.350000 Total energy: -698.955880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.955880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.619828 (E_RNA) where: Base-Base interactions energy: -466.101 where: short stacking energy: -201.827 Base-Backbone interact. energy: -0.299 local terms energy: -235.219282 where: bonds (distance) C4'-P energy: -50.360 bonds (distance) P-C4' energy: -49.358 flat angles C4'-P-C4' energy: -54.863 flat angles P-C4'-P energy: -41.288 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1141.230146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.230146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.781095 (E_RNA) where: Base-Base interactions energy: -792.061 where: short stacking energy: -339.231 Base-Backbone interact. energy: -0.037 local terms energy: -356.683282 where: bonds (distance) C4'-P energy: -63.909 bonds (distance) P-C4' energy: -61.859 flat angles C4'-P-C4' energy: -79.105 flat angles P-C4'-P energy: -51.006 tors. eta vs tors. theta energy: -100.803 Dist. restrs. and SS energy: 7.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1098.975972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.975972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.472824 (E_RNA) where: Base-Base interactions energy: -744.987 where: short stacking energy: -315.789 Base-Backbone interact. energy: -1.347 local terms energy: -354.139166 where: bonds (distance) C4'-P energy: -59.612 bonds (distance) P-C4' energy: -70.661 flat angles C4'-P-C4' energy: -81.058 flat angles P-C4'-P energy: -46.249 tors. eta vs tors. theta energy: -96.559 Dist. restrs. and SS energy: 1.497 (S_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: 149 Temperature: 1.000000 Total energy: -1042.875056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.875056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.234788 (E_RNA) where: Base-Base interactions energy: -728.856 where: short stacking energy: -285.437 Base-Backbone interact. energy: -2.899 local terms energy: -311.479772 where: bonds (distance) C4'-P energy: -67.844 bonds (distance) P-C4' energy: -64.970 flat angles C4'-P-C4' energy: -59.982 flat angles P-C4'-P energy: -44.897 tors. eta vs tors. theta energy: -73.786 Dist. restrs. and SS energy: 0.360 (S_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: 149 Temperature: 1.050000 Total energy: -997.210877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.210877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.173897 (E_RNA) where: Base-Base interactions energy: -669.232 where: short stacking energy: -296.196 Base-Backbone interact. energy: -0.591 local terms energy: -334.351199 where: bonds (distance) C4'-P energy: -51.140 bonds (distance) P-C4' energy: -64.934 flat angles C4'-P-C4' energy: -67.810 flat angles P-C4'-P energy: -55.434 tors. eta vs tors. theta energy: -95.032 Dist. restrs. and SS energy: 6.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -937.696772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.696772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.141043 (E_RNA) where: Base-Base interactions energy: -636.963 where: short stacking energy: -297.578 Base-Backbone interact. energy: -0.250 local terms energy: -306.927411 where: bonds (distance) C4'-P energy: -66.704 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -69.011 flat angles P-C4'-P energy: -40.805 tors. eta vs tors. theta energy: -82.644 Dist. restrs. and SS energy: 6.444 (S_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: 149 Temperature: 1.150000 Total energy: -929.872821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.872821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.614937 (E_RNA) where: Base-Base interactions energy: -624.292 where: short stacking energy: -258.331 Base-Backbone interact. energy: -1.424 local terms energy: -305.899882 where: bonds (distance) C4'-P energy: -64.035 bonds (distance) P-C4' energy: -57.654 flat angles C4'-P-C4' energy: -67.863 flat angles P-C4'-P energy: -43.952 tors. eta vs tors. theta energy: -72.396 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -893.336684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.336684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.840806 (E_RNA) where: Base-Base interactions energy: -604.334 where: short stacking energy: -256.693 Base-Backbone interact. energy: -2.321 local terms energy: -287.185633 where: bonds (distance) C4'-P energy: -56.861 bonds (distance) P-C4' energy: -56.578 flat angles C4'-P-C4' energy: -62.721 flat angles P-C4'-P energy: -40.932 tors. eta vs tors. theta energy: -70.092 Dist. restrs. and SS energy: 0.504 (S_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: 149 Temperature: 1.250000 Total energy: -824.290008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.290008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.940987 (E_RNA) where: Base-Base interactions energy: -560.566 where: short stacking energy: -244.032 Base-Backbone interact. energy: -0.685 local terms energy: -263.690298 where: bonds (distance) C4'-P energy: -55.395 bonds (distance) P-C4' energy: -52.685 flat angles C4'-P-C4' energy: -67.574 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -55.567 Dist. restrs. and SS energy: 0.651 (S_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: 149 Temperature: 1.300000 Total energy: -759.062043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.062043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.379772 (E_RNA) where: Base-Base interactions energy: -524.372 where: short stacking energy: -213.230 Base-Backbone interact. energy: -0.556 local terms energy: -235.451552 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -53.056 flat angles C4'-P-C4' energy: -46.955 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -66.280 Dist. restrs. and SS energy: 1.318 (S_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: 149 Temperature: 1.350000 Total energy: -701.305320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.305320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.540875 (E_RNA) where: Base-Base interactions energy: -463.305 where: short stacking energy: -193.345 Base-Backbone interact. energy: 1.411 local terms energy: -246.646389 where: bonds (distance) C4'-P energy: -63.331 bonds (distance) P-C4' energy: -55.445 flat angles C4'-P-C4' energy: -47.414 flat angles P-C4'-P energy: -39.285 tors. eta vs tors. theta energy: -41.171 Dist. restrs. and SS energy: 7.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1161.023587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.023587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.633866 (E_RNA) where: Base-Base interactions energy: -789.193 where: short stacking energy: -343.963 Base-Backbone interact. energy: -2.097 local terms energy: -377.343871 where: bonds (distance) C4'-P energy: -74.106 bonds (distance) P-C4' energy: -69.517 flat angles C4'-P-C4' energy: -75.911 flat angles P-C4'-P energy: -57.175 tors. eta vs tors. theta energy: -100.635 Dist. restrs. and SS energy: 7.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1103.384895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.384895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.719877 (E_RNA) where: Base-Base interactions energy: -763.157 where: short stacking energy: -318.929 Base-Backbone interact. energy: -1.203 local terms energy: -340.359395 where: bonds (distance) C4'-P energy: -61.403 bonds (distance) P-C4' energy: -70.425 flat angles C4'-P-C4' energy: -75.607 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -99.550 Dist. restrs. and SS energy: 1.335 (S_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: 150 Temperature: 1.000000 Total energy: -1027.835537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.835537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.611104 (E_RNA) where: Base-Base interactions energy: -698.517 where: short stacking energy: -300.529 Base-Backbone interact. energy: -2.082 local terms energy: -329.011357 where: bonds (distance) C4'-P energy: -64.912 bonds (distance) P-C4' energy: -61.035 flat angles C4'-P-C4' energy: -69.376 flat angles P-C4'-P energy: -47.904 tors. eta vs tors. theta energy: -85.784 Dist. restrs. and SS energy: 1.776 (S_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: 150 Temperature: 1.050000 Total energy: -1002.471767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.471767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.089013 (E_RNA) where: Base-Base interactions energy: -699.343 where: short stacking energy: -312.716 Base-Backbone interact. energy: -3.187 local terms energy: -305.558427 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -49.493 flat angles C4'-P-C4' energy: -66.077 flat angles P-C4'-P energy: -51.935 tors. eta vs tors. theta energy: -94.495 Dist. restrs. and SS energy: 5.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -979.066398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.066398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.814233 (E_RNA) where: Base-Base interactions energy: -671.274 where: short stacking energy: -298.100 Base-Backbone interact. energy: -0.486 local terms energy: -313.053948 where: bonds (distance) C4'-P energy: -49.739 bonds (distance) P-C4' energy: -60.034 flat angles C4'-P-C4' energy: -62.049 flat angles P-C4'-P energy: -52.149 tors. eta vs tors. theta energy: -89.083 Dist. restrs. and SS energy: 5.748 (S_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: 150 Temperature: 1.150000 Total energy: -942.915157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.915157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.305604 (E_RNA) where: Base-Base interactions energy: -645.566 where: short stacking energy: -267.016 Base-Backbone interact. energy: -1.584 local terms energy: -297.155387 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -69.515 flat angles C4'-P-C4' energy: -66.518 flat angles P-C4'-P energy: -47.338 tors. eta vs tors. theta energy: -72.546 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -881.477377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.477377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.549892 (E_RNA) where: Base-Base interactions energy: -593.790 where: short stacking energy: -252.070 Base-Backbone interact. energy: -1.643 local terms energy: -287.116286 where: bonds (distance) C4'-P energy: -47.162 bonds (distance) P-C4' energy: -56.353 flat angles C4'-P-C4' energy: -67.847 flat angles P-C4'-P energy: -41.146 tors. eta vs tors. theta energy: -74.609 Dist. restrs. and SS energy: 1.073 (S_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: 150 Temperature: 1.250000 Total energy: -848.196790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.196790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.844808 (E_RNA) where: Base-Base interactions energy: -559.541 where: short stacking energy: -242.780 Base-Backbone interact. energy: -0.888 local terms energy: -288.415896 where: bonds (distance) C4'-P energy: -59.906 bonds (distance) P-C4' energy: -60.828 flat angles C4'-P-C4' energy: -54.548 flat angles P-C4'-P energy: -46.722 tors. eta vs tors. theta energy: -66.411 Dist. restrs. and SS energy: 0.648 (S_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: 150 Temperature: 1.300000 Total energy: -732.790158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.790158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.253343 (E_RNA) where: Base-Base interactions energy: -500.404 where: short stacking energy: -209.533 Base-Backbone interact. energy: -0.064 local terms energy: -235.785575 where: bonds (distance) C4'-P energy: -57.014 bonds (distance) P-C4' energy: -51.172 flat angles C4'-P-C4' energy: -58.699 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -39.780 Dist. restrs. and SS energy: 3.463 (S_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: 150 Temperature: 1.350000 Total energy: -707.973059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.973059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.142375 (E_RNA) where: Base-Base interactions energy: -484.113 where: short stacking energy: -196.923 Base-Backbone interact. energy: 0.095 local terms energy: -229.124251 where: bonds (distance) C4'-P energy: -57.507 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -54.546 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -41.469 Dist. restrs. and SS energy: 5.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1140.181081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.181081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.127412 (E_RNA) where: Base-Base interactions energy: -790.802 where: short stacking energy: -334.413 Base-Backbone interact. energy: 1.624 local terms energy: -358.949251 where: bonds (distance) C4'-P energy: -59.177 bonds (distance) P-C4' energy: -73.333 flat angles C4'-P-C4' energy: -74.645 flat angles P-C4'-P energy: -54.048 tors. eta vs tors. theta energy: -97.746 Dist. restrs. and SS energy: 7.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1114.654523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.654523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.896475 (E_RNA) where: Base-Base interactions energy: -747.719 where: short stacking energy: -331.793 Base-Backbone interact. energy: -0.769 local terms energy: -368.408098 where: bonds (distance) C4'-P energy: -66.346 bonds (distance) P-C4' energy: -65.325 flat angles C4'-P-C4' energy: -75.072 flat angles P-C4'-P energy: -57.213 tors. eta vs tors. theta energy: -104.452 Dist. restrs. and SS energy: 2.242 (S_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: 151 Temperature: 1.000000 Total energy: -1057.346751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.346751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.175580 (E_RNA) where: Base-Base interactions energy: -735.469 where: short stacking energy: -305.804 Base-Backbone interact. energy: -3.446 local terms energy: -319.260500 where: bonds (distance) C4'-P energy: -68.191 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -70.213 flat angles P-C4'-P energy: -41.429 tors. eta vs tors. theta energy: -88.322 Dist. restrs. and SS energy: 0.829 (S_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: 151 Temperature: 1.050000 Total energy: -996.178874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.178874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.173871 (E_RNA) where: Base-Base interactions energy: -673.856 where: short stacking energy: -306.987 Base-Backbone interact. energy: -0.137 local terms energy: -328.181465 where: bonds (distance) C4'-P energy: -55.963 bonds (distance) P-C4' energy: -60.960 flat angles C4'-P-C4' energy: -71.136 flat angles P-C4'-P energy: -47.627 tors. eta vs tors. theta energy: -92.495 Dist. restrs. and SS energy: 5.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -963.958143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.958143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.202737 (E_RNA) where: Base-Base interactions energy: -664.032 where: short stacking energy: -300.950 Base-Backbone interact. energy: -0.542 local terms energy: -305.628643 where: bonds (distance) C4'-P energy: -52.158 bonds (distance) P-C4' energy: -59.443 flat angles C4'-P-C4' energy: -68.394 flat angles P-C4'-P energy: -37.935 tors. eta vs tors. theta energy: -87.698 Dist. restrs. and SS energy: 6.245 (S_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: 151 Temperature: 1.150000 Total energy: -935.682941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.682941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.189821 (E_RNA) where: Base-Base interactions energy: -639.223 where: short stacking energy: -265.861 Base-Backbone interact. energy: -1.515 local terms energy: -297.451433 where: bonds (distance) C4'-P energy: -56.490 bonds (distance) P-C4' energy: -61.686 flat angles C4'-P-C4' energy: -69.931 flat angles P-C4'-P energy: -37.212 tors. eta vs tors. theta energy: -72.132 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -873.696274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.696274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.670067 (E_RNA) where: Base-Base interactions energy: -571.991 where: short stacking energy: -258.006 Base-Backbone interact. energy: -1.435 local terms energy: -301.243555 where: bonds (distance) C4'-P energy: -68.437 bonds (distance) P-C4' energy: -58.388 flat angles C4'-P-C4' energy: -68.703 flat angles P-C4'-P energy: -33.993 tors. eta vs tors. theta energy: -71.723 Dist. restrs. and SS energy: 0.974 (S_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: 151 Temperature: 1.250000 Total energy: -799.271912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.271912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.913939 (E_RNA) where: Base-Base interactions energy: -522.557 where: short stacking energy: -215.016 Base-Backbone interact. energy: -0.701 local terms energy: -280.656213 where: bonds (distance) C4'-P energy: -60.364 bonds (distance) P-C4' energy: -63.645 flat angles C4'-P-C4' energy: -61.424 flat angles P-C4'-P energy: -40.083 tors. eta vs tors. theta energy: -55.140 Dist. restrs. and SS energy: 4.642 (S_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: 151 Temperature: 1.300000 Total energy: -767.683800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.683800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.945999 (E_RNA) where: Base-Base interactions energy: -511.089 where: short stacking energy: -218.228 Base-Backbone interact. energy: 0.119 local terms energy: -258.976714 where: bonds (distance) C4'-P energy: -48.812 bonds (distance) P-C4' energy: -61.907 flat angles C4'-P-C4' energy: -56.374 flat angles P-C4'-P energy: -33.594 tors. eta vs tors. theta energy: -58.289 Dist. restrs. and SS energy: 2.262 (S_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: 151 Temperature: 1.350000 Total energy: -709.662746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.662746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.185109 (E_RNA) where: Base-Base interactions energy: -473.209 where: short stacking energy: -208.480 Base-Backbone interact. energy: 0.865 local terms energy: -242.840951 where: bonds (distance) C4'-P energy: -44.314 bonds (distance) P-C4' energy: -54.269 flat angles C4'-P-C4' energy: -55.436 flat angles P-C4'-P energy: -41.293 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 5.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1129.121227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.121227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.930478 (E_RNA) where: Base-Base interactions energy: -778.636 where: short stacking energy: -341.684 Base-Backbone interact. energy: -0.390 local terms energy: -351.904828 where: bonds (distance) C4'-P energy: -64.400 bonds (distance) P-C4' energy: -61.464 flat angles C4'-P-C4' energy: -73.136 flat angles P-C4'-P energy: -48.232 tors. eta vs tors. theta energy: -104.673 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1096.176550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.176550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.561537 (E_RNA) where: Base-Base interactions energy: -767.221 where: short stacking energy: -324.688 Base-Backbone interact. energy: -0.697 local terms energy: -336.642837 where: bonds (distance) C4'-P energy: -53.973 bonds (distance) P-C4' energy: -63.835 flat angles C4'-P-C4' energy: -73.666 flat angles P-C4'-P energy: -46.221 tors. eta vs tors. theta energy: -98.948 Dist. restrs. and SS energy: 8.385 (S_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: 152 Temperature: 1.000000 Total energy: -1041.586414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.586414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.781096 (E_RNA) where: Base-Base interactions energy: -728.294 where: short stacking energy: -310.930 Base-Backbone interact. energy: -0.515 local terms energy: -312.971917 where: bonds (distance) C4'-P energy: -55.810 bonds (distance) P-C4' energy: -63.019 flat angles C4'-P-C4' energy: -72.703 flat angles P-C4'-P energy: -40.126 tors. eta vs tors. theta energy: -81.313 Dist. restrs. and SS energy: 0.195 (S_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: 152 Temperature: 1.050000 Total energy: -1006.852157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.852157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.628315 (E_RNA) where: Base-Base interactions energy: -694.166 where: short stacking energy: -295.818 Base-Backbone interact. energy: 2.590 local terms energy: -321.052016 where: bonds (distance) C4'-P energy: -56.654 bonds (distance) P-C4' energy: -57.849 flat angles C4'-P-C4' energy: -76.232 flat angles P-C4'-P energy: -46.882 tors. eta vs tors. theta energy: -83.435 Dist. restrs. and SS energy: 5.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -947.018635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.018635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.703155 (E_RNA) where: Base-Base interactions energy: -636.477 where: short stacking energy: -289.403 Base-Backbone interact. energy: -1.192 local terms energy: -315.034274 where: bonds (distance) C4'-P energy: -66.463 bonds (distance) P-C4' energy: -51.564 flat angles C4'-P-C4' energy: -71.838 flat angles P-C4'-P energy: -40.375 tors. eta vs tors. theta energy: -84.793 Dist. restrs. and SS energy: 5.685 (S_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: 152 Temperature: 1.150000 Total energy: -898.951441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.951441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.096929 (E_RNA) where: Base-Base interactions energy: -621.708 where: short stacking energy: -260.122 Base-Backbone interact. energy: 2.318 local terms energy: -281.707102 where: bonds (distance) C4'-P energy: -54.819 bonds (distance) P-C4' energy: -52.175 flat angles C4'-P-C4' energy: -67.235 flat angles P-C4'-P energy: -44.547 tors. eta vs tors. theta energy: -62.931 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -864.080464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.080464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.472065 (E_RNA) where: Base-Base interactions energy: -583.788 where: short stacking energy: -247.142 Base-Backbone interact. energy: -2.111 local terms energy: -278.572947 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -52.710 flat angles C4'-P-C4' energy: -71.339 flat angles P-C4'-P energy: -47.201 tors. eta vs tors. theta energy: -70.258 Dist. restrs. and SS energy: 0.392 (S_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: -835.610013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.610013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.656222 (E_RNA) where: Base-Base interactions energy: -573.824 where: short stacking energy: -228.016 Base-Backbone interact. energy: -1.505 local terms energy: -269.327072 where: bonds (distance) C4'-P energy: -61.665 bonds (distance) P-C4' energy: -50.705 flat angles C4'-P-C4' energy: -66.280 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -56.767 Dist. restrs. and SS energy: 9.046 (S_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: 152 Temperature: 1.300000 Total energy: -820.970039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.970039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.903141 (E_RNA) where: Base-Base interactions energy: -564.420 where: short stacking energy: -230.419 Base-Backbone interact. energy: -1.287 local terms energy: -262.196606 where: bonds (distance) C4'-P energy: -60.213 bonds (distance) P-C4' energy: -47.900 flat angles C4'-P-C4' energy: -52.202 flat angles P-C4'-P energy: -40.128 tors. eta vs tors. theta energy: -61.754 Dist. restrs. and SS energy: 6.933 (S_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: 152 Temperature: 1.350000 Total energy: -687.357349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.357349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.061158 (E_RNA) where: Base-Base interactions energy: -471.731 where: short stacking energy: -190.884 Base-Backbone interact. energy: -0.239 local terms energy: -219.090817 where: bonds (distance) C4'-P energy: -49.939 bonds (distance) P-C4' energy: -47.347 flat angles C4'-P-C4' energy: -49.509 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -42.065 Dist. restrs. and SS energy: 3.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1125.082443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.082443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.746129 (E_RNA) where: Base-Base interactions energy: -779.533 where: short stacking energy: -337.438 Base-Backbone interact. energy: -1.781 local terms energy: -345.431826 where: bonds (distance) C4'-P energy: -57.948 bonds (distance) P-C4' energy: -65.245 flat angles C4'-P-C4' energy: -81.927 flat angles P-C4'-P energy: -50.758 tors. eta vs tors. theta energy: -89.554 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1090.136674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.136674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.043749 (E_RNA) where: Base-Base interactions energy: -749.470 where: short stacking energy: -320.000 Base-Backbone interact. energy: -0.851 local terms energy: -347.722696 where: bonds (distance) C4'-P energy: -59.871 bonds (distance) P-C4' energy: -65.751 flat angles C4'-P-C4' energy: -76.555 flat angles P-C4'-P energy: -56.022 tors. eta vs tors. theta energy: -89.524 Dist. restrs. and SS energy: 7.907 (S_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: 153 Temperature: 1.000000 Total energy: -1028.356738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.356738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.081772 (E_RNA) where: Base-Base interactions energy: -710.155 where: short stacking energy: -281.043 Base-Backbone interact. energy: -2.554 local terms energy: -316.372541 where: bonds (distance) C4'-P energy: -55.388 bonds (distance) P-C4' energy: -61.602 flat angles C4'-P-C4' energy: -73.960 flat angles P-C4'-P energy: -46.305 tors. eta vs tors. theta energy: -79.117 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -961.358937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.358937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.254739 (E_RNA) where: Base-Base interactions energy: -664.217 where: short stacking energy: -290.718 Base-Backbone interact. energy: -1.620 local terms energy: -302.418292 where: bonds (distance) C4'-P energy: -60.264 bonds (distance) P-C4' energy: -56.848 flat angles C4'-P-C4' energy: -58.439 flat angles P-C4'-P energy: -46.748 tors. eta vs tors. theta energy: -80.120 Dist. restrs. and SS energy: 6.896 (S_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: 153 Temperature: 1.100000 Total energy: -958.344490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.344490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.512576 (E_RNA) where: Base-Base interactions energy: -671.370 where: short stacking energy: -292.558 Base-Backbone interact. energy: -0.175 local terms energy: -293.967677 where: bonds (distance) C4'-P energy: -52.766 bonds (distance) P-C4' energy: -62.130 flat angles C4'-P-C4' energy: -60.762 flat angles P-C4'-P energy: -38.958 tors. eta vs tors. theta energy: -79.351 Dist. restrs. and SS energy: 7.168 (S_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: 153 Temperature: 1.150000 Total energy: -931.852533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.852533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.382388 (E_RNA) where: Base-Base interactions energy: -649.649 where: short stacking energy: -277.314 Base-Backbone interact. energy: -0.489 local terms energy: -283.244900 where: bonds (distance) C4'-P energy: -50.126 bonds (distance) P-C4' energy: -49.841 flat angles C4'-P-C4' energy: -70.103 flat angles P-C4'-P energy: -39.722 tors. eta vs tors. theta energy: -73.452 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -871.804572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.804572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.854192 (E_RNA) where: Base-Base interactions energy: -578.154 where: short stacking energy: -256.332 Base-Backbone interact. energy: -0.559 local terms energy: -294.140333 where: bonds (distance) C4'-P energy: -59.418 bonds (distance) P-C4' energy: -57.586 flat angles C4'-P-C4' energy: -63.656 flat angles P-C4'-P energy: -38.410 tors. eta vs tors. theta energy: -75.070 Dist. restrs. and SS energy: 1.050 (S_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: 153 Temperature: 1.250000 Total energy: -846.423722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.423722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.939802 (E_RNA) where: Base-Base interactions energy: -554.074 where: short stacking energy: -244.831 Base-Backbone interact. energy: -1.204 local terms energy: -296.661826 where: bonds (distance) C4'-P energy: -48.621 bonds (distance) P-C4' energy: -62.318 flat angles C4'-P-C4' energy: -63.509 flat angles P-C4'-P energy: -48.551 tors. eta vs tors. theta energy: -73.663 Dist. restrs. and SS energy: 5.516 (S_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: -815.005870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.005870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.438480 (E_RNA) where: Base-Base interactions energy: -553.185 where: short stacking energy: -240.611 Base-Backbone interact. energy: 0.293 local terms energy: -264.546297 where: bonds (distance) C4'-P energy: -47.185 bonds (distance) P-C4' energy: -56.628 flat angles C4'-P-C4' energy: -64.501 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -64.011 Dist. restrs. and SS energy: 2.433 (S_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: 153 Temperature: 1.350000 Total energy: -715.102491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.102491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.134140 (E_RNA) where: Base-Base interactions energy: -474.510 where: short stacking energy: -201.487 Base-Backbone interact. energy: -2.607 local terms energy: -241.016450 where: bonds (distance) C4'-P energy: -53.925 bonds (distance) P-C4' energy: -52.709 flat angles C4'-P-C4' energy: -55.713 flat angles P-C4'-P energy: -39.019 tors. eta vs tors. theta energy: -39.651 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1124.925177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.925177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.802323 (E_RNA) where: Base-Base interactions energy: -769.473 where: short stacking energy: -328.113 Base-Backbone interact. energy: -3.255 local terms energy: -354.074366 where: bonds (distance) C4'-P energy: -62.396 bonds (distance) P-C4' energy: -72.543 flat angles C4'-P-C4' energy: -69.111 flat angles P-C4'-P energy: -55.560 tors. eta vs tors. theta energy: -94.464 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1084.016500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.016500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.540006 (E_RNA) where: Base-Base interactions energy: -760.363 where: short stacking energy: -304.643 Base-Backbone interact. energy: -1.080 local terms energy: -330.097023 where: bonds (distance) C4'-P energy: -60.898 bonds (distance) P-C4' energy: -66.893 flat angles C4'-P-C4' energy: -70.681 flat angles P-C4'-P energy: -45.927 tors. eta vs tors. theta energy: -85.698 Dist. restrs. and SS energy: 7.524 (S_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: 154 Temperature: 1.000000 Total energy: -1001.983797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.983797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.493143 (E_RNA) where: Base-Base interactions energy: -686.120 where: short stacking energy: -288.686 Base-Backbone interact. energy: -0.565 local terms energy: -315.808276 where: bonds (distance) C4'-P energy: -64.500 bonds (distance) P-C4' energy: -61.289 flat angles C4'-P-C4' energy: -70.199 flat angles P-C4'-P energy: -49.196 tors. eta vs tors. theta energy: -70.625 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -971.686900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.686900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.798597 (E_RNA) where: Base-Base interactions energy: -677.233 where: short stacking energy: -297.165 Base-Backbone interact. energy: -0.454 local terms energy: -300.111604 where: bonds (distance) C4'-P energy: -56.943 bonds (distance) P-C4' energy: -53.306 flat angles C4'-P-C4' energy: -66.378 flat angles P-C4'-P energy: -42.842 tors. eta vs tors. theta energy: -80.642 Dist. restrs. and SS energy: 6.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -958.427654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.427654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.154234 (E_RNA) where: Base-Base interactions energy: -641.506 where: short stacking energy: -265.776 Base-Backbone interact. energy: -0.564 local terms energy: -318.084150 where: bonds (distance) C4'-P energy: -57.709 bonds (distance) P-C4' energy: -66.381 flat angles C4'-P-C4' energy: -77.922 flat angles P-C4'-P energy: -45.302 tors. eta vs tors. theta energy: -70.771 Dist. restrs. and SS energy: 1.727 (S_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: 154 Temperature: 1.150000 Total energy: -909.899621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.899621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.951885 (E_RNA) where: Base-Base interactions energy: -638.235 where: short stacking energy: -263.582 Base-Backbone interact. energy: -0.900 local terms energy: -276.816797 where: bonds (distance) C4'-P energy: -52.133 bonds (distance) P-C4' energy: -54.045 flat angles C4'-P-C4' energy: -59.736 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -75.223 Dist. restrs. and SS energy: 6.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -856.960104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.960104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.719122 (E_RNA) where: Base-Base interactions energy: -578.177 where: short stacking energy: -241.163 Base-Backbone interact. energy: -2.298 local terms energy: -279.244090 where: bonds (distance) C4'-P energy: -56.584 bonds (distance) P-C4' energy: -59.875 flat angles C4'-P-C4' energy: -62.419 flat angles P-C4'-P energy: -40.402 tors. eta vs tors. theta energy: -59.964 Dist. restrs. and SS energy: 2.759 (S_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: 154 Temperature: 1.250000 Total energy: -812.870633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.870633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.442950 (E_RNA) where: Base-Base interactions energy: -556.433 where: short stacking energy: -224.766 Base-Backbone interact. energy: 1.869 local terms energy: -262.878694 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -57.418 flat angles C4'-P-C4' energy: -59.862 flat angles P-C4'-P energy: -36.966 tors. eta vs tors. theta energy: -61.438 Dist. restrs. and SS energy: 4.572 (S_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: -762.805568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.805568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.052558 (E_RNA) where: Base-Base interactions energy: -512.795 where: short stacking energy: -213.712 Base-Backbone interact. energy: -0.760 local terms energy: -253.497008 where: bonds (distance) C4'-P energy: -47.566 bonds (distance) P-C4' energy: -48.930 flat angles C4'-P-C4' energy: -55.250 flat angles P-C4'-P energy: -40.769 tors. eta vs tors. theta energy: -60.981 Dist. restrs. and SS energy: 4.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -735.403284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.403284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.668450 (E_RNA) where: Base-Base interactions energy: -488.614 where: short stacking energy: -212.146 Base-Backbone interact. energy: 1.114 local terms energy: -252.167740 where: bonds (distance) C4'-P energy: -58.846 bonds (distance) P-C4' energy: -60.825 flat angles C4'-P-C4' energy: -52.375 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -56.627 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1120.266382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.266382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.445849 (E_RNA) where: Base-Base interactions energy: -755.007 where: short stacking energy: -325.238 Base-Backbone interact. energy: -0.914 local terms energy: -366.524880 where: bonds (distance) C4'-P energy: -63.444 bonds (distance) P-C4' energy: -71.341 flat angles C4'-P-C4' energy: -72.768 flat angles P-C4'-P energy: -61.582 tors. eta vs tors. theta energy: -97.390 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1096.899339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.899339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.357156 (E_RNA) where: Base-Base interactions energy: -754.847 where: short stacking energy: -311.609 Base-Backbone interact. energy: -3.777 local terms energy: -345.732978 where: bonds (distance) C4'-P energy: -62.895 bonds (distance) P-C4' energy: -62.590 flat angles C4'-P-C4' energy: -78.954 flat angles P-C4'-P energy: -44.583 tors. eta vs tors. theta energy: -96.710 Dist. restrs. and SS energy: 7.458 (S_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: 155 Temperature: 1.000000 Total energy: -995.295262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.295262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.521840 (E_RNA) where: Base-Base interactions energy: -688.288 where: short stacking energy: -291.112 Base-Backbone interact. energy: -2.937 local terms energy: -304.297635 where: bonds (distance) C4'-P energy: -62.029 bonds (distance) P-C4' energy: -63.045 flat angles C4'-P-C4' energy: -61.185 flat angles P-C4'-P energy: -45.590 tors. eta vs tors. theta energy: -72.449 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. 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: -984.258445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.258445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.044875 (E_RNA) where: Base-Base interactions energy: -657.688 where: short stacking energy: -293.643 Base-Backbone interact. energy: 1.936 local terms energy: -330.293167 where: bonds (distance) C4'-P energy: -63.550 bonds (distance) P-C4' energy: -54.380 flat angles C4'-P-C4' energy: -69.951 flat angles P-C4'-P energy: -51.767 tors. eta vs tors. theta energy: -90.646 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -939.605932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.605932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.800209 (E_RNA) where: Base-Base interactions energy: -647.807 where: short stacking energy: -286.562 Base-Backbone interact. energy: 2.521 local terms energy: -301.514322 where: bonds (distance) C4'-P energy: -57.585 bonds (distance) P-C4' energy: -56.941 flat angles C4'-P-C4' energy: -61.970 flat angles P-C4'-P energy: -47.904 tors. eta vs tors. theta energy: -77.114 Dist. restrs. and SS energy: 7.194 (S_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: 155 Temperature: 1.150000 Total energy: -909.403052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.403052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.185879 (E_RNA) where: Base-Base interactions energy: -621.159 where: short stacking energy: -259.532 Base-Backbone interact. energy: 0.130 local terms energy: -295.157498 where: bonds (distance) C4'-P energy: -62.141 bonds (distance) P-C4' energy: -54.666 flat angles C4'-P-C4' energy: -66.433 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -76.751 Dist. restrs. and SS energy: 6.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -885.310137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.310137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.902423 (E_RNA) where: Base-Base interactions energy: -582.968 where: short stacking energy: -256.210 Base-Backbone interact. energy: 0.879 local terms energy: -304.812883 where: bonds (distance) C4'-P energy: -53.571 bonds (distance) P-C4' energy: -67.403 flat angles C4'-P-C4' energy: -65.544 flat angles P-C4'-P energy: -46.263 tors. eta vs tors. theta energy: -72.032 Dist. restrs. and SS energy: 1.592 (S_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: 155 Temperature: 1.250000 Total energy: -836.025677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.025677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.578882 (E_RNA) where: Base-Base interactions energy: -586.244 where: short stacking energy: -252.566 Base-Backbone interact. energy: -0.282 local terms energy: -255.053509 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -55.280 flat angles C4'-P-C4' energy: -53.613 flat angles P-C4'-P energy: -41.685 tors. eta vs tors. theta energy: -70.057 Dist. restrs. and SS energy: 5.553 (S_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: 155 Temperature: 1.300000 Total energy: -802.662163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.662163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.039734 (E_RNA) where: Base-Base interactions energy: -561.319 where: short stacking energy: -215.602 Base-Backbone interact. energy: -0.391 local terms energy: -243.329693 where: bonds (distance) C4'-P energy: -50.617 bonds (distance) P-C4' energy: -62.624 flat angles C4'-P-C4' energy: -46.183 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -55.387 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -716.060804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.060804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.922711 (E_RNA) where: Base-Base interactions energy: -490.891 where: short stacking energy: -209.638 Base-Backbone interact. energy: 4.270 local terms energy: -237.301850 where: bonds (distance) C4'-P energy: -56.494 bonds (distance) P-C4' energy: -47.178 flat angles C4'-P-C4' energy: -53.816 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -56.054 Dist. restrs. and SS energy: 7.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1120.031597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.031597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.911006 (E_RNA) where: Base-Base interactions energy: -761.551 where: short stacking energy: -333.359 Base-Backbone interact. energy: 0.693 local terms energy: -360.052343 where: bonds (distance) C4'-P energy: -62.134 bonds (distance) P-C4' energy: -67.942 flat angles C4'-P-C4' energy: -79.814 flat angles P-C4'-P energy: -49.214 tors. eta vs tors. theta energy: -100.949 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1087.284903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.284903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.181948 (E_RNA) where: Base-Base interactions energy: -743.650 where: short stacking energy: -332.864 Base-Backbone interact. energy: -1.522 local terms energy: -349.009708 where: bonds (distance) C4'-P energy: -64.010 bonds (distance) P-C4' energy: -60.261 flat angles C4'-P-C4' energy: -76.029 flat angles P-C4'-P energy: -48.599 tors. eta vs tors. theta energy: -100.110 Dist. restrs. and SS energy: 6.897 (S_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: 156 Temperature: 1.000000 Total energy: -1018.114973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.114973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.178385 (E_RNA) where: Base-Base interactions energy: -700.649 where: short stacking energy: -295.841 Base-Backbone interact. energy: -0.999 local terms energy: -318.530200 where: bonds (distance) C4'-P energy: -55.993 bonds (distance) P-C4' energy: -62.191 flat angles C4'-P-C4' energy: -57.800 flat angles P-C4'-P energy: -52.540 tors. eta vs tors. theta energy: -90.007 Dist. restrs. and SS energy: 2.063 (S_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: 156 Temperature: 1.050000 Total energy: -972.668671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.668671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.113467 (E_RNA) where: Base-Base interactions energy: -659.937 where: short stacking energy: -279.695 Base-Backbone interact. energy: -1.469 local terms energy: -311.706880 where: bonds (distance) C4'-P energy: -58.662 bonds (distance) P-C4' energy: -69.233 flat angles C4'-P-C4' energy: -69.209 flat angles P-C4'-P energy: -38.222 tors. eta vs tors. theta energy: -76.380 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -943.972934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.972934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.285010 (E_RNA) where: Base-Base interactions energy: -642.719 where: short stacking energy: -283.184 Base-Backbone interact. energy: -0.507 local terms energy: -308.059161 where: bonds (distance) C4'-P energy: -58.048 bonds (distance) P-C4' energy: -55.761 flat angles C4'-P-C4' energy: -69.201 flat angles P-C4'-P energy: -40.108 tors. eta vs tors. theta energy: -84.940 Dist. restrs. and SS energy: 7.312 (S_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: 156 Temperature: 1.150000 Total energy: -922.537406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.537406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.092741 (E_RNA) where: Base-Base interactions energy: -631.459 where: short stacking energy: -271.724 Base-Backbone interact. energy: -0.352 local terms energy: -296.281153 where: bonds (distance) C4'-P energy: -51.763 bonds (distance) P-C4' energy: -61.668 flat angles C4'-P-C4' energy: -65.900 flat angles P-C4'-P energy: -40.402 tors. eta vs tors. theta energy: -76.548 Dist. restrs. and SS energy: 5.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -874.291789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.291789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.140443 (E_RNA) where: Base-Base interactions energy: -604.297 where: short stacking energy: -243.098 Base-Backbone interact. energy: -0.645 local terms energy: -271.198604 where: bonds (distance) C4'-P energy: -55.298 bonds (distance) P-C4' energy: -51.286 flat angles C4'-P-C4' energy: -62.698 flat angles P-C4'-P energy: -34.223 tors. eta vs tors. theta energy: -67.694 Dist. restrs. and SS energy: 1.849 (S_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: 156 Temperature: 1.250000 Total energy: -805.222484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.222484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.554558 (E_RNA) where: Base-Base interactions energy: -536.836 where: short stacking energy: -218.905 Base-Backbone interact. energy: 1.701 local terms energy: -275.419145 where: bonds (distance) C4'-P energy: -58.124 bonds (distance) P-C4' energy: -69.720 flat angles C4'-P-C4' energy: -57.983 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -56.524 Dist. restrs. and SS energy: 5.332 (S_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: 156 Temperature: 1.300000 Total energy: -739.593193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.593193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.102677 (E_RNA) where: Base-Base interactions energy: -488.165 where: short stacking energy: -198.497 Base-Backbone interact. energy: 0.363 local terms energy: -252.300351 where: bonds (distance) C4'-P energy: -55.348 bonds (distance) P-C4' energy: -53.460 flat angles C4'-P-C4' energy: -54.653 flat angles P-C4'-P energy: -43.015 tors. eta vs tors. theta energy: -45.824 Dist. restrs. and SS energy: 0.509 (S_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: 156 Temperature: 1.350000 Total energy: -741.640918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.640918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.114411 (E_RNA) where: Base-Base interactions energy: -494.971 where: short stacking energy: -210.477 Base-Backbone interact. energy: 1.193 local terms energy: -248.336161 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -56.830 flat angles C4'-P-C4' energy: -60.178 flat angles P-C4'-P energy: -46.103 tors. eta vs tors. theta energy: -43.545 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1110.928100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.928100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.906048 (E_RNA) where: Base-Base interactions energy: -765.190 where: short stacking energy: -336.079 Base-Backbone interact. energy: -1.884 local terms energy: -345.832125 where: bonds (distance) C4'-P energy: -70.546 bonds (distance) P-C4' energy: -53.920 flat angles C4'-P-C4' energy: -74.175 flat angles P-C4'-P energy: -47.510 tors. eta vs tors. theta energy: -99.681 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1083.272347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.272347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.061564 (E_RNA) where: Base-Base interactions energy: -739.151 where: short stacking energy: -319.104 Base-Backbone interact. energy: -0.870 local terms energy: -350.040376 where: bonds (distance) C4'-P energy: -69.672 bonds (distance) P-C4' energy: -65.062 flat angles C4'-P-C4' energy: -69.641 flat angles P-C4'-P energy: -54.300 tors. eta vs tors. theta energy: -91.365 Dist. restrs. and SS energy: 6.789 (S_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: 157 Temperature: 1.000000 Total energy: -1014.619261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.619261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.438535 (E_RNA) where: Base-Base interactions energy: -690.600 where: short stacking energy: -289.036 Base-Backbone interact. energy: -0.841 local terms energy: -324.997389 where: bonds (distance) C4'-P energy: -62.258 bonds (distance) P-C4' energy: -63.977 flat angles C4'-P-C4' energy: -67.975 flat angles P-C4'-P energy: -46.780 tors. eta vs tors. theta energy: -84.007 Dist. restrs. and SS energy: 1.819 (S_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: 157 Temperature: 1.050000 Total energy: -1001.072727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.072727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.460983 (E_RNA) where: Base-Base interactions energy: -689.426 where: short stacking energy: -297.741 Base-Backbone interact. energy: -1.101 local terms energy: -310.934666 where: bonds (distance) C4'-P energy: -59.176 bonds (distance) P-C4' energy: -55.543 flat angles C4'-P-C4' energy: -69.481 flat angles P-C4'-P energy: -47.705 tors. eta vs tors. theta energy: -79.029 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -942.661195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.661195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.416742 (E_RNA) where: Base-Base interactions energy: -642.073 where: short stacking energy: -287.013 Base-Backbone interact. energy: -0.425 local terms energy: -305.919197 where: bonds (distance) C4'-P energy: -51.013 bonds (distance) P-C4' energy: -64.142 flat angles C4'-P-C4' energy: -63.937 flat angles P-C4'-P energy: -47.679 tors. eta vs tors. theta energy: -79.148 Dist. restrs. and SS energy: 5.756 (S_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: 157 Temperature: 1.150000 Total energy: -926.507942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.507942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.177271 (E_RNA) where: Base-Base interactions energy: -623.043 where: short stacking energy: -261.900 Base-Backbone interact. energy: -1.495 local terms energy: -308.638780 where: bonds (distance) C4'-P energy: -53.192 bonds (distance) P-C4' energy: -63.295 flat angles C4'-P-C4' energy: -66.254 flat angles P-C4'-P energy: -54.169 tors. eta vs tors. theta energy: -71.728 Dist. restrs. and SS energy: 6.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -901.110999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.110999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.422655 (E_RNA) where: Base-Base interactions energy: -602.105 where: short stacking energy: -247.435 Base-Backbone interact. energy: -0.432 local terms energy: -298.885580 where: bonds (distance) C4'-P energy: -50.044 bonds (distance) P-C4' energy: -65.994 flat angles C4'-P-C4' energy: -71.339 flat angles P-C4'-P energy: -42.550 tors. eta vs tors. theta energy: -68.959 Dist. restrs. and SS energy: 0.312 (S_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: 157 Temperature: 1.250000 Total energy: -770.733768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.733768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.904737 (E_RNA) where: Base-Base interactions energy: -508.629 where: short stacking energy: -224.811 Base-Backbone interact. energy: -0.568 local terms energy: -262.708314 where: bonds (distance) C4'-P energy: -46.534 bonds (distance) P-C4' energy: -57.810 flat angles C4'-P-C4' energy: -63.981 flat angles P-C4'-P energy: -46.289 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 1.171 (S_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: 157 Temperature: 1.300000 Total energy: -794.785489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.785489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.297561 (E_RNA) where: Base-Base interactions energy: -542.822 where: short stacking energy: -227.661 Base-Backbone interact. energy: 0.276 local terms energy: -257.751125 where: bonds (distance) C4'-P energy: -55.561 bonds (distance) P-C4' energy: -54.238 flat angles C4'-P-C4' energy: -67.043 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -54.559 Dist. restrs. and SS energy: 5.512 (S_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: 157 Temperature: 1.350000 Total energy: -713.311321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.311321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.972118 (E_RNA) where: Base-Base interactions energy: -476.216 where: short stacking energy: -201.588 Base-Backbone interact. energy: -1.021 local terms energy: -243.735984 where: bonds (distance) C4'-P energy: -53.909 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -55.626 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 7.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1117.173297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.173297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.659655 (E_RNA) where: Base-Base interactions energy: -758.389 where: short stacking energy: -334.135 Base-Backbone interact. energy: -1.954 local terms energy: -358.316124 where: bonds (distance) C4'-P energy: -65.426 bonds (distance) P-C4' energy: -62.604 flat angles C4'-P-C4' energy: -77.871 flat angles P-C4'-P energy: -55.229 tors. eta vs tors. theta energy: -97.186 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1096.751249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.751249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.247599 (E_RNA) where: Base-Base interactions energy: -751.685 where: short stacking energy: -327.431 Base-Backbone interact. energy: -1.556 local terms energy: -351.006781 where: bonds (distance) C4'-P energy: -62.614 bonds (distance) P-C4' energy: -65.680 flat angles C4'-P-C4' energy: -74.098 flat angles P-C4'-P energy: -51.060 tors. eta vs tors. theta energy: -97.554 Dist. restrs. and SS energy: 7.496 (S_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: 158 Temperature: 1.000000 Total energy: -1015.534697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.534697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.042217 (E_RNA) where: Base-Base interactions energy: -691.944 where: short stacking energy: -288.761 Base-Backbone interact. energy: -1.567 local terms energy: -322.531397 where: bonds (distance) C4'-P energy: -67.562 bonds (distance) P-C4' energy: -55.586 flat angles C4'-P-C4' energy: -69.014 flat angles P-C4'-P energy: -55.470 tors. eta vs tors. theta energy: -74.899 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. 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: -985.521296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.521296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.215123 (E_RNA) where: Base-Base interactions energy: -676.560 where: short stacking energy: -294.128 Base-Backbone interact. energy: 0.651 local terms energy: -311.305873 where: bonds (distance) C4'-P energy: -52.347 bonds (distance) P-C4' energy: -53.163 flat angles C4'-P-C4' energy: -76.780 flat angles P-C4'-P energy: -47.733 tors. eta vs tors. theta energy: -81.283 Dist. restrs. and SS energy: 1.694 (S_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: 158 Temperature: 1.100000 Total energy: -966.987959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.987959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.805466 (E_RNA) where: Base-Base interactions energy: -666.475 where: short stacking energy: -287.070 Base-Backbone interact. energy: -0.849 local terms energy: -307.481897 where: bonds (distance) C4'-P energy: -48.615 bonds (distance) P-C4' energy: -57.829 flat angles C4'-P-C4' energy: -71.574 flat angles P-C4'-P energy: -43.950 tors. eta vs tors. theta energy: -85.514 Dist. restrs. and SS energy: 7.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -896.466406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.466406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.867464 (E_RNA) where: Base-Base interactions energy: -612.081 where: short stacking energy: -267.853 Base-Backbone interact. energy: -1.220 local terms energy: -288.566375 where: bonds (distance) C4'-P energy: -52.802 bonds (distance) P-C4' energy: -61.170 flat angles C4'-P-C4' energy: -64.078 flat angles P-C4'-P energy: -40.961 tors. eta vs tors. theta energy: -69.555 Dist. restrs. and SS energy: 5.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -928.742669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.742669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.577874 (E_RNA) where: Base-Base interactions energy: -626.534 where: short stacking energy: -270.790 Base-Backbone interact. energy: 0.685 local terms energy: -303.729267 where: bonds (distance) C4'-P energy: -57.008 bonds (distance) P-C4' energy: -63.737 flat angles C4'-P-C4' energy: -69.169 flat angles P-C4'-P energy: -45.341 tors. eta vs tors. theta energy: -68.473 Dist. restrs. and SS energy: 0.835 (S_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: 158 Temperature: 1.250000 Total energy: -809.236439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.236439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.458229 (E_RNA) where: Base-Base interactions energy: -555.271 where: short stacking energy: -242.994 Base-Backbone interact. energy: -0.440 local terms energy: -255.747355 where: bonds (distance) C4'-P energy: -51.946 bonds (distance) P-C4' energy: -54.149 flat angles C4'-P-C4' energy: -57.626 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -59.394 Dist. restrs. and SS energy: 2.222 (S_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: 158 Temperature: 1.300000 Total energy: -730.035974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.035974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.493241 (E_RNA) where: Base-Base interactions energy: -481.737 where: short stacking energy: -205.658 Base-Backbone interact. energy: 0.286 local terms energy: -258.041490 where: bonds (distance) C4'-P energy: -57.404 bonds (distance) P-C4' energy: -49.581 flat angles C4'-P-C4' energy: -54.807 flat angles P-C4'-P energy: -44.931 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 9.457 (S_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: -746.839418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.839418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.859600 (E_RNA) where: Base-Base interactions energy: -513.797 where: short stacking energy: -205.318 Base-Backbone interact. energy: -1.217 local terms energy: -239.845068 where: bonds (distance) C4'-P energy: -49.765 bonds (distance) P-C4' energy: -56.448 flat angles C4'-P-C4' energy: -49.508 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -53.119 Dist. restrs. and SS energy: 8.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1111.498422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.498422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.699624 (E_RNA) where: Base-Base interactions energy: -760.462 where: short stacking energy: -327.212 Base-Backbone interact. energy: -1.084 local terms energy: -351.153439 where: bonds (distance) C4'-P energy: -58.333 bonds (distance) P-C4' energy: -71.498 flat angles C4'-P-C4' energy: -72.852 flat angles P-C4'-P energy: -47.041 tors. eta vs tors. theta energy: -101.429 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1066.513746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.513746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.419567 (E_RNA) where: Base-Base interactions energy: -710.834 where: short stacking energy: -300.533 Base-Backbone interact. energy: -1.737 local terms energy: -361.849093 where: bonds (distance) C4'-P energy: -67.140 bonds (distance) P-C4' energy: -75.991 flat angles C4'-P-C4' energy: -78.192 flat angles P-C4'-P energy: -51.788 tors. eta vs tors. theta energy: -88.738 Dist. restrs. and SS energy: 7.906 (S_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: 159 Temperature: 1.000000 Total energy: -1009.437758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.437758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.749413 (E_RNA) where: Base-Base interactions energy: -711.516 where: short stacking energy: -284.622 Base-Backbone interact. energy: -0.727 local terms energy: -297.506066 where: bonds (distance) C4'-P energy: -54.638 bonds (distance) P-C4' energy: -53.756 flat angles C4'-P-C4' energy: -65.518 flat angles P-C4'-P energy: -40.566 tors. eta vs tors. theta energy: -83.028 Dist. restrs. and SS energy: 0.312 (S_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: 159 Temperature: 1.050000 Total energy: -980.994348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.994348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.406898 (E_RNA) where: Base-Base interactions energy: -666.768 where: short stacking energy: -297.612 Base-Backbone interact. energy: -0.411 local terms energy: -320.228392 where: bonds (distance) C4'-P energy: -58.172 bonds (distance) P-C4' energy: -56.909 flat angles C4'-P-C4' energy: -70.858 flat angles P-C4'-P energy: -40.579 tors. eta vs tors. theta energy: -93.710 Dist. restrs. and SS energy: 6.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -920.493853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.493853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.324290 (E_RNA) where: Base-Base interactions energy: -634.999 where: short stacking energy: -266.689 Base-Backbone interact. energy: -0.015 local terms energy: -287.310298 where: bonds (distance) C4'-P energy: -48.795 bonds (distance) P-C4' energy: -57.800 flat angles C4'-P-C4' energy: -61.734 flat angles P-C4'-P energy: -38.155 tors. eta vs tors. theta energy: -80.826 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -923.968137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.968137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.623405 (E_RNA) where: Base-Base interactions energy: -604.636 where: short stacking energy: -274.329 Base-Backbone interact. energy: -0.363 local terms energy: -319.623898 where: bonds (distance) C4'-P energy: -57.863 bonds (distance) P-C4' energy: -68.984 flat angles C4'-P-C4' energy: -64.532 flat angles P-C4'-P energy: -54.158 tors. eta vs tors. theta energy: -74.087 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -905.104518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.104518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.790008 (E_RNA) where: Base-Base interactions energy: -609.671 where: short stacking energy: -243.524 Base-Backbone interact. energy: -1.009 local terms energy: -299.110026 where: bonds (distance) C4'-P energy: -51.195 bonds (distance) P-C4' energy: -65.502 flat angles C4'-P-C4' energy: -60.889 flat angles P-C4'-P energy: -48.733 tors. eta vs tors. theta energy: -72.791 Dist. restrs. and SS energy: 4.685 (S_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: 159 Temperature: 1.250000 Total energy: -785.843437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.843437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.694851 (E_RNA) where: Base-Base interactions energy: -515.470 where: short stacking energy: -205.361 Base-Backbone interact. energy: -0.221 local terms energy: -273.003496 where: bonds (distance) C4'-P energy: -49.628 bonds (distance) P-C4' energy: -53.527 flat angles C4'-P-C4' energy: -66.379 flat angles P-C4'-P energy: -49.347 tors. eta vs tors. theta energy: -54.122 Dist. restrs. and SS energy: 2.851 (S_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: 159 Temperature: 1.300000 Total energy: -752.849230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.849230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.402513 (E_RNA) where: Base-Base interactions energy: -515.770 where: short stacking energy: -223.714 Base-Backbone interact. energy: -0.777 local terms energy: -243.855861 where: bonds (distance) C4'-P energy: -53.799 bonds (distance) P-C4' energy: -48.731 flat angles C4'-P-C4' energy: -65.646 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 7.553 (S_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: -746.089930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.089930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.208108 (E_RNA) where: Base-Base interactions energy: -493.017 where: short stacking energy: -210.074 Base-Backbone interact. energy: 0.071 local terms energy: -257.262019 where: bonds (distance) C4'-P energy: -53.304 bonds (distance) P-C4' energy: -51.253 flat angles C4'-P-C4' energy: -63.962 flat angles P-C4'-P energy: -42.310 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: 4.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1129.985472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.985472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.452719 (E_RNA) where: Base-Base interactions energy: -777.976 where: short stacking energy: -329.201 Base-Backbone interact. energy: -0.940 local terms energy: -352.537627 where: bonds (distance) C4'-P energy: -69.013 bonds (distance) P-C4' energy: -64.834 flat angles C4'-P-C4' energy: -68.914 flat angles P-C4'-P energy: -51.927 tors. eta vs tors. theta energy: -97.850 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1082.022872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.022872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.717354 (E_RNA) where: Base-Base interactions energy: -754.183 where: short stacking energy: -320.301 Base-Backbone interact. energy: -1.582 local terms energy: -333.952195 where: bonds (distance) C4'-P energy: -64.776 bonds (distance) P-C4' energy: -70.751 flat angles C4'-P-C4' energy: -64.472 flat angles P-C4'-P energy: -40.555 tors. eta vs tors. theta energy: -93.399 Dist. restrs. and SS energy: 7.694 (S_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: 160 Temperature: 1.000000 Total energy: -1038.263605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.263605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.404301 (E_RNA) where: Base-Base interactions energy: -702.826 where: short stacking energy: -294.711 Base-Backbone interact. energy: -0.176 local terms energy: -335.402415 where: bonds (distance) C4'-P energy: -62.897 bonds (distance) P-C4' energy: -64.217 flat angles C4'-P-C4' energy: -69.782 flat angles P-C4'-P energy: -56.678 tors. eta vs tors. theta energy: -81.828 Dist. restrs. and SS energy: 0.141 (S_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: 160 Temperature: 1.050000 Total energy: -978.768819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.768819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.063366 (E_RNA) where: Base-Base interactions energy: -671.057 where: short stacking energy: -275.770 Base-Backbone interact. energy: 4.338 local terms energy: -318.344422 where: bonds (distance) C4'-P energy: -62.192 bonds (distance) P-C4' energy: -57.257 flat angles C4'-P-C4' energy: -68.473 flat angles P-C4'-P energy: -51.479 tors. eta vs tors. theta energy: -78.943 Dist. restrs. and SS energy: 6.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -962.982904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.982904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.117308 (E_RNA) where: Base-Base interactions energy: -648.374 where: short stacking energy: -289.857 Base-Backbone interact. energy: -0.083 local terms energy: -316.660304 where: bonds (distance) C4'-P energy: -57.234 bonds (distance) P-C4' energy: -58.851 flat angles C4'-P-C4' energy: -72.794 flat angles P-C4'-P energy: -46.129 tors. eta vs tors. theta energy: -81.653 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -896.670436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.670436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.454316 (E_RNA) where: Base-Base interactions energy: -602.898 where: short stacking energy: -231.921 Base-Backbone interact. energy: -0.452 local terms energy: -295.104617 where: bonds (distance) C4'-P energy: -60.374 bonds (distance) P-C4' energy: -62.572 flat angles C4'-P-C4' energy: -68.916 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -68.609 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -908.505776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.505776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.384892 (E_RNA) where: Base-Base interactions energy: -621.862 where: short stacking energy: -260.468 Base-Backbone interact. energy: -0.418 local terms energy: -292.105008 where: bonds (distance) C4'-P energy: -58.950 bonds (distance) P-C4' energy: -67.537 flat angles C4'-P-C4' energy: -55.180 flat angles P-C4'-P energy: -42.617 tors. eta vs tors. theta energy: -67.821 Dist. restrs. and SS energy: 5.879 (S_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: 160 Temperature: 1.250000 Total energy: -809.909516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.909516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.409226 (E_RNA) where: Base-Base interactions energy: -552.458 where: short stacking energy: -218.573 Base-Backbone interact. energy: -0.608 local terms energy: -261.342850 where: bonds (distance) C4'-P energy: -60.769 bonds (distance) P-C4' energy: -51.279 flat angles C4'-P-C4' energy: -46.215 flat angles P-C4'-P energy: -47.084 tors. eta vs tors. theta energy: -55.997 Dist. restrs. and SS energy: 4.500 (S_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: -841.559784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.559784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.560121 (E_RNA) where: Base-Base interactions energy: -567.588 where: short stacking energy: -241.653 Base-Backbone interact. energy: -0.440 local terms energy: -274.532559 where: bonds (distance) C4'-P energy: -65.694 bonds (distance) P-C4' energy: -41.613 flat angles C4'-P-C4' energy: -63.953 flat angles P-C4'-P energy: -43.286 tors. eta vs tors. theta energy: -59.987 Dist. restrs. and SS energy: 1.000 (S_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: 160 Temperature: 1.350000 Total energy: -730.900148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.900148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.054107 (E_RNA) where: Base-Base interactions energy: -491.623 where: short stacking energy: -215.354 Base-Backbone interact. energy: -1.486 local terms energy: -241.945585 where: bonds (distance) C4'-P energy: -53.206 bonds (distance) P-C4' energy: -61.782 flat angles C4'-P-C4' energy: -46.771 flat angles P-C4'-P energy: -39.410 tors. eta vs tors. theta energy: -40.776 Dist. restrs. and SS energy: 4.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1125.318026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.318026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.693508 (E_RNA) where: Base-Base interactions energy: -767.864 where: short stacking energy: -338.624 Base-Backbone interact. energy: -0.427 local terms energy: -358.402567 where: bonds (distance) C4'-P energy: -63.278 bonds (distance) P-C4' energy: -68.385 flat angles C4'-P-C4' energy: -75.007 flat angles P-C4'-P energy: -45.317 tors. eta vs tors. theta energy: -106.415 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1086.746837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.746837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.199578 (E_RNA) where: Base-Base interactions energy: -747.185 where: short stacking energy: -316.022 Base-Backbone interact. energy: -0.309 local terms energy: -347.706074 where: bonds (distance) C4'-P energy: -63.828 bonds (distance) P-C4' energy: -69.292 flat angles C4'-P-C4' energy: -69.547 flat angles P-C4'-P energy: -50.710 tors. eta vs tors. theta energy: -94.329 Dist. restrs. and SS energy: 8.453 (S_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: 161 Temperature: 1.000000 Total energy: -1015.830945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.830945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.206976 (E_RNA) where: Base-Base interactions energy: -682.888 where: short stacking energy: -303.476 Base-Backbone interact. energy: -1.040 local terms energy: -332.278837 where: bonds (distance) C4'-P energy: -54.207 bonds (distance) P-C4' energy: -71.052 flat angles C4'-P-C4' energy: -70.870 flat angles P-C4'-P energy: -47.379 tors. eta vs tors. theta energy: -88.770 Dist. restrs. and SS energy: 0.376 (S_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: 161 Temperature: 1.050000 Total energy: -1012.523468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.523468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.675255 (E_RNA) where: Base-Base interactions energy: -693.020 where: short stacking energy: -302.682 Base-Backbone interact. energy: -0.494 local terms energy: -324.161036 where: bonds (distance) C4'-P energy: -46.421 bonds (distance) P-C4' energy: -64.992 flat angles C4'-P-C4' energy: -76.452 flat angles P-C4'-P energy: -45.584 tors. eta vs tors. theta energy: -90.712 Dist. restrs. and SS energy: 5.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -958.246984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.246984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.961814 (E_RNA) where: Base-Base interactions energy: -644.647 where: short stacking energy: -266.576 Base-Backbone interact. energy: -2.039 local terms energy: -313.275009 where: bonds (distance) C4'-P energy: -63.999 bonds (distance) P-C4' energy: -64.081 flat angles C4'-P-C4' energy: -66.731 flat angles P-C4'-P energy: -47.657 tors. eta vs tors. theta energy: -70.807 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -916.788534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.788534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.287363 (E_RNA) where: Base-Base interactions energy: -632.014 where: short stacking energy: -254.022 Base-Backbone interact. energy: -2.419 local terms energy: -289.854875 where: bonds (distance) C4'-P energy: -58.733 bonds (distance) P-C4' energy: -48.121 flat angles C4'-P-C4' energy: -71.078 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -78.950 Dist. restrs. and SS energy: 7.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -848.598206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.598206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.465895 (E_RNA) where: Base-Base interactions energy: -575.990 where: short stacking energy: -238.384 Base-Backbone interact. energy: -0.294 local terms energy: -275.181785 where: bonds (distance) C4'-P energy: -59.638 bonds (distance) P-C4' energy: -53.214 flat angles C4'-P-C4' energy: -68.491 flat angles P-C4'-P energy: -38.131 tors. eta vs tors. theta energy: -55.708 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -848.151840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.151840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.723452 (E_RNA) where: Base-Base interactions energy: -590.820 where: short stacking energy: -246.781 Base-Backbone interact. energy: -1.159 local terms energy: -256.744822 where: bonds (distance) C4'-P energy: -57.710 bonds (distance) P-C4' energy: -48.985 flat angles C4'-P-C4' energy: -48.173 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -67.634 Dist. restrs. and SS energy: 0.572 (S_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: 161 Temperature: 1.300000 Total energy: -799.410017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.410017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.578284 (E_RNA) where: Base-Base interactions energy: -558.363 where: short stacking energy: -233.105 Base-Backbone interact. energy: 0.293 local terms energy: -242.507928 where: bonds (distance) C4'-P energy: -44.048 bonds (distance) P-C4' energy: -47.715 flat angles C4'-P-C4' energy: -52.504 flat angles P-C4'-P energy: -35.999 tors. eta vs tors. theta energy: -62.242 Dist. restrs. and SS energy: 1.168 (S_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: 161 Temperature: 1.350000 Total energy: -722.261308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.261308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.966472 (E_RNA) where: Base-Base interactions energy: -491.154 where: short stacking energy: -204.013 Base-Backbone interact. energy: -1.208 local terms energy: -236.603737 where: bonds (distance) C4'-P energy: -48.379 bonds (distance) P-C4' energy: -45.511 flat angles C4'-P-C4' energy: -53.402 flat angles P-C4'-P energy: -40.683 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 6.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1152.614909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.614909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.832590 (E_RNA) where: Base-Base interactions energy: -796.771 where: short stacking energy: -344.398 Base-Backbone interact. energy: 0.354 local terms energy: -357.415626 where: bonds (distance) C4'-P energy: -62.671 bonds (distance) P-C4' energy: -71.064 flat angles C4'-P-C4' energy: -75.603 flat angles P-C4'-P energy: -46.252 tors. eta vs tors. theta energy: -101.825 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1069.090130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.090130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.363814 (E_RNA) where: Base-Base interactions energy: -752.009 where: short stacking energy: -326.807 Base-Backbone interact. energy: -1.555 local terms energy: -323.799589 where: bonds (distance) C4'-P energy: -54.366 bonds (distance) P-C4' energy: -61.829 flat angles C4'-P-C4' energy: -71.875 flat angles P-C4'-P energy: -46.938 tors. eta vs tors. theta energy: -88.791 Dist. restrs. and SS energy: 8.274 (S_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: 162 Temperature: 1.000000 Total energy: -1030.865680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.865680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.491429 (E_RNA) where: Base-Base interactions energy: -697.799 where: short stacking energy: -308.514 Base-Backbone interact. energy: -1.384 local terms energy: -338.308104 where: bonds (distance) C4'-P energy: -65.559 bonds (distance) P-C4' energy: -61.019 flat angles C4'-P-C4' energy: -75.750 flat angles P-C4'-P energy: -45.057 tors. eta vs tors. theta energy: -90.923 Dist. restrs. and SS energy: 6.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -969.254100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.254100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.530557 (E_RNA) where: Base-Base interactions energy: -669.337 where: short stacking energy: -277.510 Base-Backbone interact. energy: -1.534 local terms energy: -298.659815 where: bonds (distance) C4'-P energy: -57.082 bonds (distance) P-C4' energy: -68.599 flat angles C4'-P-C4' energy: -61.366 flat angles P-C4'-P energy: -43.853 tors. eta vs tors. theta energy: -67.759 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -951.185442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.185442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.953489 (E_RNA) where: Base-Base interactions energy: -633.256 where: short stacking energy: -281.015 Base-Backbone interact. energy: -0.872 local terms energy: -318.824857 where: bonds (distance) C4'-P energy: -64.252 bonds (distance) P-C4' energy: -62.979 flat angles C4'-P-C4' energy: -63.504 flat angles P-C4'-P energy: -47.345 tors. eta vs tors. theta energy: -80.745 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -909.489600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.489600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.441292 (E_RNA) where: Base-Base interactions energy: -624.300 where: short stacking energy: -253.279 Base-Backbone interact. energy: -0.431 local terms energy: -291.711008 where: bonds (distance) C4'-P energy: -52.868 bonds (distance) P-C4' energy: -51.768 flat angles C4'-P-C4' energy: -60.746 flat angles P-C4'-P energy: -46.708 tors. eta vs tors. theta energy: -79.622 Dist. restrs. and SS energy: 6.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -846.109065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.109065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.416601 (E_RNA) where: Base-Base interactions energy: -575.720 where: short stacking energy: -246.908 Base-Backbone interact. energy: -0.030 local terms energy: -270.666486 where: bonds (distance) C4'-P energy: -47.719 bonds (distance) P-C4' energy: -55.167 flat angles C4'-P-C4' energy: -67.646 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -65.129 Dist. restrs. and SS energy: 0.308 (S_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: 162 Temperature: 1.250000 Total energy: -856.782199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.782199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.136894 (E_RNA) where: Base-Base interactions energy: -601.623 where: short stacking energy: -268.830 Base-Backbone interact. energy: -0.454 local terms energy: -255.058979 where: bonds (distance) C4'-P energy: -48.278 bonds (distance) P-C4' energy: -43.752 flat angles C4'-P-C4' energy: -55.930 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -73.675 Dist. restrs. and SS energy: 0.355 (S_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: 162 Temperature: 1.300000 Total energy: -765.417386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.417386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.286242 (E_RNA) where: Base-Base interactions energy: -527.477 where: short stacking energy: -224.588 Base-Backbone interact. energy: -0.972 local terms energy: -237.837250 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -56.681 flat angles C4'-P-C4' energy: -56.657 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.869 (S_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: 162 Temperature: 1.350000 Total energy: -730.343218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.343218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.428451 (E_RNA) where: Base-Base interactions energy: -503.113 where: short stacking energy: -204.327 Base-Backbone interact. energy: -0.259 local terms energy: -232.056678 where: bonds (distance) C4'-P energy: -48.405 bonds (distance) P-C4' energy: -52.260 flat angles C4'-P-C4' energy: -63.897 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -44.302 Dist. restrs. and SS energy: 5.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1140.182406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.182406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.391993 (E_RNA) where: Base-Base interactions energy: -768.522 where: short stacking energy: -335.792 Base-Backbone interact. energy: -0.715 local terms energy: -372.154760 where: bonds (distance) C4'-P energy: -68.455 bonds (distance) P-C4' energy: -67.821 flat angles C4'-P-C4' energy: -74.478 flat angles P-C4'-P energy: -56.619 tors. eta vs tors. theta energy: -104.782 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1099.651350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.651350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.541499 (E_RNA) where: Base-Base interactions energy: -762.131 where: short stacking energy: -326.640 Base-Backbone interact. energy: 0.577 local terms energy: -345.987552 where: bonds (distance) C4'-P energy: -58.753 bonds (distance) P-C4' energy: -63.476 flat angles C4'-P-C4' energy: -74.789 flat angles P-C4'-P energy: -50.499 tors. eta vs tors. theta energy: -98.471 Dist. restrs. and SS energy: 7.890 (S_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: 163 Temperature: 1.000000 Total energy: -1042.776634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.776634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.694774 (E_RNA) where: Base-Base interactions energy: -705.724 where: short stacking energy: -303.841 Base-Backbone interact. energy: -0.222 local terms energy: -344.748718 where: bonds (distance) C4'-P energy: -61.380 bonds (distance) P-C4' energy: -72.041 flat angles C4'-P-C4' energy: -73.176 flat angles P-C4'-P energy: -43.241 tors. eta vs tors. theta energy: -94.911 Dist. restrs. and SS energy: 7.918 (S_DIST_RNA) chem. 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: -995.570757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.570757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.216070 (E_RNA) where: Base-Base interactions energy: -672.269 where: short stacking energy: -294.708 Base-Backbone interact. energy: -0.821 local terms energy: -324.126025 where: bonds (distance) C4'-P energy: -64.553 bonds (distance) P-C4' energy: -62.801 flat angles C4'-P-C4' energy: -71.488 flat angles P-C4'-P energy: -46.412 tors. eta vs tors. theta energy: -78.872 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -956.750940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.750940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.271355 (E_RNA) where: Base-Base interactions energy: -643.307 where: short stacking energy: -277.069 Base-Backbone interact. energy: -2.136 local terms energy: -311.828338 where: bonds (distance) C4'-P energy: -60.222 bonds (distance) P-C4' energy: -59.362 flat angles C4'-P-C4' energy: -66.671 flat angles P-C4'-P energy: -52.344 tors. eta vs tors. theta energy: -73.229 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -889.248007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.248007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.525210 (E_RNA) where: Base-Base interactions energy: -609.582 where: short stacking energy: -255.635 Base-Backbone interact. energy: -1.305 local terms energy: -278.637489 where: bonds (distance) C4'-P energy: -52.465 bonds (distance) P-C4' energy: -55.018 flat angles C4'-P-C4' energy: -65.065 flat angles P-C4'-P energy: -43.319 tors. eta vs tors. theta energy: -62.771 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -890.556678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.556678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.013540 (E_RNA) where: Base-Base interactions energy: -600.876 where: short stacking energy: -251.533 Base-Backbone interact. energy: -1.008 local terms energy: -296.129662 where: bonds (distance) C4'-P energy: -52.727 bonds (distance) P-C4' energy: -65.195 flat angles C4'-P-C4' energy: -67.140 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -79.410 Dist. restrs. and SS energy: 7.457 (S_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: 163 Temperature: 1.250000 Total energy: -830.858976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.858976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.686542 (E_RNA) where: Base-Base interactions energy: -552.640 where: short stacking energy: -231.432 Base-Backbone interact. energy: 1.103 local terms energy: -282.149375 where: bonds (distance) C4'-P energy: -50.958 bonds (distance) P-C4' energy: -77.295 flat angles C4'-P-C4' energy: -47.228 flat angles P-C4'-P energy: -42.591 tors. eta vs tors. theta energy: -64.077 Dist. restrs. and SS energy: 2.828 (S_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: 163 Temperature: 1.300000 Total energy: -795.794937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.794937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.331852 (E_RNA) where: Base-Base interactions energy: -543.451 where: short stacking energy: -227.581 Base-Backbone interact. energy: -0.406 local terms energy: -254.474810 where: bonds (distance) C4'-P energy: -54.240 bonds (distance) P-C4' energy: -53.979 flat angles C4'-P-C4' energy: -60.925 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -61.591 Dist. restrs. and SS energy: 2.537 (S_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: 163 Temperature: 1.350000 Total energy: -727.380865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.380865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.189129 (E_RNA) where: Base-Base interactions energy: -500.105 where: short stacking energy: -203.890 Base-Backbone interact. energy: 2.037 local terms energy: -230.121450 where: bonds (distance) C4'-P energy: -46.644 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -54.175 flat angles P-C4'-P energy: -32.207 tors. eta vs tors. theta energy: -52.096 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1125.647006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.647006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.058777 (E_RNA) where: Base-Base interactions energy: -764.140 where: short stacking energy: -323.073 Base-Backbone interact. energy: -0.875 local terms energy: -362.043982 where: bonds (distance) C4'-P energy: -68.291 bonds (distance) P-C4' energy: -67.685 flat angles C4'-P-C4' energy: -76.695 flat angles P-C4'-P energy: -51.895 tors. eta vs tors. theta energy: -97.478 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1088.888887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.888887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.601714 (E_RNA) where: Base-Base interactions energy: -753.091 where: short stacking energy: -326.159 Base-Backbone interact. energy: -1.160 local terms energy: -342.350470 where: bonds (distance) C4'-P energy: -67.667 bonds (distance) P-C4' energy: -56.761 flat angles C4'-P-C4' energy: -74.441 flat angles P-C4'-P energy: -43.175 tors. eta vs tors. theta energy: -100.306 Dist. restrs. and SS energy: 7.713 (S_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: 164 Temperature: 1.000000 Total energy: -1039.504094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.504094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.092701 (E_RNA) where: Base-Base interactions energy: -716.852 where: short stacking energy: -301.312 Base-Backbone interact. energy: -2.191 local terms energy: -328.049518 where: bonds (distance) C4'-P energy: -47.245 bonds (distance) P-C4' energy: -55.951 flat angles C4'-P-C4' energy: -70.819 flat angles P-C4'-P energy: -58.071 tors. eta vs tors. theta energy: -95.963 Dist. restrs. and SS energy: 7.589 (S_DIST_RNA) chem. 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: -994.141868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.141868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.190734 (E_RNA) where: Base-Base interactions energy: -692.912 where: short stacking energy: -281.547 Base-Backbone interact. energy: -0.018 local terms energy: -303.261397 where: bonds (distance) C4'-P energy: -60.893 bonds (distance) P-C4' energy: -61.314 flat angles C4'-P-C4' energy: -58.104 flat angles P-C4'-P energy: -46.339 tors. eta vs tors. theta energy: -76.612 Dist. restrs. and SS energy: 2.049 (S_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: -955.274358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.274358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.682810 (E_RNA) where: Base-Base interactions energy: -659.752 where: short stacking energy: -267.510 Base-Backbone interact. energy: -1.164 local terms energy: -294.766557 where: bonds (distance) C4'-P energy: -55.617 bonds (distance) P-C4' energy: -50.913 flat angles C4'-P-C4' energy: -68.488 flat angles P-C4'-P energy: -41.422 tors. eta vs tors. theta energy: -78.326 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -901.154742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.154742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.328950 (E_RNA) where: Base-Base interactions energy: -597.975 where: short stacking energy: -259.393 Base-Backbone interact. energy: -0.310 local terms energy: -303.043599 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -67.335 flat angles C4'-P-C4' energy: -62.132 flat angles P-C4'-P energy: -55.070 tors. eta vs tors. theta energy: -71.864 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -911.546250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.546250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.601903 (E_RNA) where: Base-Base interactions energy: -631.269 where: short stacking energy: -261.445 Base-Backbone interact. energy: 2.250 local terms energy: -288.582526 where: bonds (distance) C4'-P energy: -56.249 bonds (distance) P-C4' energy: -63.601 flat angles C4'-P-C4' energy: -59.006 flat angles P-C4'-P energy: -39.310 tors. eta vs tors. theta energy: -70.417 Dist. restrs. and SS energy: 6.056 (S_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: 164 Temperature: 1.250000 Total energy: -850.898686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.898686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.347653 (E_RNA) where: Base-Base interactions energy: -583.694 where: short stacking energy: -235.295 Base-Backbone interact. energy: -0.633 local terms energy: -267.020586 where: bonds (distance) C4'-P energy: -48.115 bonds (distance) P-C4' energy: -61.781 flat angles C4'-P-C4' energy: -65.618 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -57.607 Dist. restrs. and SS energy: 0.449 (S_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: 164 Temperature: 1.300000 Total energy: -782.775950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.775950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.338520 (E_RNA) where: Base-Base interactions energy: -546.020 where: short stacking energy: -218.203 Base-Backbone interact. energy: 2.245 local terms energy: -241.563680 where: bonds (distance) C4'-P energy: -52.933 bonds (distance) P-C4' energy: -42.651 flat angles C4'-P-C4' energy: -56.996 flat angles P-C4'-P energy: -38.927 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 2.563 (S_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: 164 Temperature: 1.350000 Total energy: -743.412707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.412707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.668492 (E_RNA) where: Base-Base interactions energy: -498.388 where: short stacking energy: -213.420 Base-Backbone interact. energy: -1.215 local terms energy: -246.066073 where: bonds (distance) C4'-P energy: -55.714 bonds (distance) P-C4' energy: -51.665 flat angles C4'-P-C4' energy: -48.147 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -58.768 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1117.703985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.703985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.171804 (E_RNA) where: Base-Base interactions energy: -773.957 where: short stacking energy: -320.262 Base-Backbone interact. energy: -1.173 local terms energy: -344.041177 where: bonds (distance) C4'-P energy: -65.231 bonds (distance) P-C4' energy: -60.923 flat angles C4'-P-C4' energy: -75.331 flat angles P-C4'-P energy: -50.355 tors. eta vs tors. theta energy: -92.202 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1098.335672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.335672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.303534 (E_RNA) where: Base-Base interactions energy: -762.434 where: short stacking energy: -333.322 Base-Backbone interact. energy: -0.871 local terms energy: -342.998752 where: bonds (distance) C4'-P energy: -65.762 bonds (distance) P-C4' energy: -69.748 flat angles C4'-P-C4' energy: -66.485 flat angles P-C4'-P energy: -47.807 tors. eta vs tors. theta energy: -93.197 Dist. restrs. and SS energy: 7.968 (S_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: 165 Temperature: 1.000000 Total energy: -1022.393547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.393547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.780273 (E_RNA) where: Base-Base interactions energy: -700.832 where: short stacking energy: -303.348 Base-Backbone interact. energy: -0.254 local terms energy: -327.694069 where: bonds (distance) C4'-P energy: -53.457 bonds (distance) P-C4' energy: -67.528 flat angles C4'-P-C4' energy: -65.782 flat angles P-C4'-P energy: -51.263 tors. eta vs tors. theta energy: -89.664 Dist. restrs. and SS energy: 6.387 (S_DIST_RNA) chem. 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: -988.774760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.774760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.890591 (E_RNA) where: Base-Base interactions energy: -682.678 where: short stacking energy: -283.180 Base-Backbone interact. energy: -1.212 local terms energy: -306.000754 where: bonds (distance) C4'-P energy: -53.897 bonds (distance) P-C4' energy: -67.107 flat angles C4'-P-C4' energy: -67.122 flat angles P-C4'-P energy: -41.263 tors. eta vs tors. theta energy: -76.610 Dist. restrs. and SS energy: 1.116 (S_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: -975.130696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.130696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.351147 (E_RNA) where: Base-Base interactions energy: -675.846 where: short stacking energy: -269.080 Base-Backbone interact. energy: -1.827 local terms energy: -297.677544 where: bonds (distance) C4'-P energy: -59.173 bonds (distance) P-C4' energy: -61.632 flat angles C4'-P-C4' energy: -62.500 flat angles P-C4'-P energy: -40.930 tors. eta vs tors. theta energy: -73.444 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -918.151915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.151915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.895890 (E_RNA) where: Base-Base interactions energy: -629.538 where: short stacking energy: -273.167 Base-Backbone interact. energy: 2.608 local terms energy: -297.965290 where: bonds (distance) C4'-P energy: -58.312 bonds (distance) P-C4' energy: -49.632 flat angles C4'-P-C4' energy: -63.038 flat angles P-C4'-P energy: -49.522 tors. eta vs tors. theta energy: -77.461 Dist. restrs. and SS energy: 6.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -864.242527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.242527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.766510 (E_RNA) where: Base-Base interactions energy: -575.247 where: short stacking energy: -242.963 Base-Backbone interact. energy: -1.211 local terms energy: -288.309118 where: bonds (distance) C4'-P energy: -48.814 bonds (distance) P-C4' energy: -57.820 flat angles C4'-P-C4' energy: -63.182 flat angles P-C4'-P energy: -44.667 tors. eta vs tors. theta energy: -73.826 Dist. restrs. and SS energy: 0.524 (S_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: 165 Temperature: 1.250000 Total energy: -793.448940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.448940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.617382 (E_RNA) where: Base-Base interactions energy: -532.979 where: short stacking energy: -244.902 Base-Backbone interact. energy: -3.478 local terms energy: -262.160302 where: bonds (distance) C4'-P energy: -54.700 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -63.593 flat angles P-C4'-P energy: -36.274 tors. eta vs tors. theta energy: -60.346 Dist. restrs. and SS energy: 5.168 (S_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: 165 Temperature: 1.300000 Total energy: -801.744650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.744650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.088107 (E_RNA) where: Base-Base interactions energy: -552.229 where: short stacking energy: -234.855 Base-Backbone interact. energy: 0.813 local terms energy: -253.671378 where: bonds (distance) C4'-P energy: -49.015 bonds (distance) P-C4' energy: -53.464 flat angles C4'-P-C4' energy: -51.350 flat angles P-C4'-P energy: -36.440 tors. eta vs tors. theta energy: -63.402 Dist. restrs. and SS energy: 3.343 (S_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: 165 Temperature: 1.350000 Total energy: -731.758740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.758740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.998475 (E_RNA) where: Base-Base interactions energy: -504.623 where: short stacking energy: -214.914 Base-Backbone interact. energy: -0.257 local terms energy: -235.118841 where: bonds (distance) C4'-P energy: -48.913 bonds (distance) P-C4' energy: -47.446 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -44.209 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 8.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1141.618402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.618402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.520684 (E_RNA) where: Base-Base interactions energy: -787.342 where: short stacking energy: -342.498 Base-Backbone interact. energy: -0.631 local terms energy: -355.548017 where: bonds (distance) C4'-P energy: -58.708 bonds (distance) P-C4' energy: -71.689 flat angles C4'-P-C4' energy: -77.284 flat angles P-C4'-P energy: -48.535 tors. eta vs tors. theta energy: -99.332 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1090.240820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.240820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.507446 (E_RNA) where: Base-Base interactions energy: -748.447 where: short stacking energy: -312.396 Base-Backbone interact. energy: -2.041 local terms energy: -348.018876 where: bonds (distance) C4'-P energy: -65.702 bonds (distance) P-C4' energy: -72.396 flat angles C4'-P-C4' energy: -66.062 flat angles P-C4'-P energy: -50.884 tors. eta vs tors. theta energy: -92.976 Dist. restrs. and SS energy: 8.267 (S_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: 166 Temperature: 1.000000 Total energy: -1019.030484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.030484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.223511 (E_RNA) where: Base-Base interactions energy: -708.911 where: short stacking energy: -305.589 Base-Backbone interact. energy: -0.457 local terms energy: -314.854872 where: bonds (distance) C4'-P energy: -48.739 bonds (distance) P-C4' energy: -52.738 flat angles C4'-P-C4' energy: -72.030 flat angles P-C4'-P energy: -50.307 tors. eta vs tors. theta energy: -91.040 Dist. restrs. and SS energy: 5.193 (S_DIST_RNA) chem. 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: -981.108515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.108515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.512140 (E_RNA) where: Base-Base interactions energy: -666.148 where: short stacking energy: -294.932 Base-Backbone interact. energy: 0.091 local terms energy: -316.455029 where: bonds (distance) C4'-P energy: -60.121 bonds (distance) P-C4' energy: -68.630 flat angles C4'-P-C4' energy: -60.864 flat angles P-C4'-P energy: -43.801 tors. eta vs tors. theta energy: -83.038 Dist. restrs. and SS energy: 1.404 (S_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: -946.573948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.573948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.321762 (E_RNA) where: Base-Base interactions energy: -652.635 where: short stacking energy: -270.478 Base-Backbone interact. energy: -1.214 local terms energy: -293.472633 where: bonds (distance) C4'-P energy: -51.609 bonds (distance) P-C4' energy: -56.821 flat angles C4'-P-C4' energy: -61.582 flat angles P-C4'-P energy: -46.682 tors. eta vs tors. theta energy: -76.779 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -930.868826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.868826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.944888 (E_RNA) where: Base-Base interactions energy: -633.920 where: short stacking energy: -275.186 Base-Backbone interact. energy: -0.231 local terms energy: -302.793238 where: bonds (distance) C4'-P energy: -49.041 bonds (distance) P-C4' energy: -62.495 flat angles C4'-P-C4' energy: -70.430 flat angles P-C4'-P energy: -46.088 tors. eta vs tors. theta energy: -74.739 Dist. restrs. and SS energy: 6.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -870.484472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.484472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.224218 (E_RNA) where: Base-Base interactions energy: -611.712 where: short stacking energy: -263.411 Base-Backbone interact. energy: 0.450 local terms energy: -259.962481 where: bonds (distance) C4'-P energy: -51.540 bonds (distance) P-C4' energy: -54.619 flat angles C4'-P-C4' energy: -60.437 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -68.087 Dist. restrs. and SS energy: 0.740 (S_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: 166 Temperature: 1.250000 Total energy: -777.893264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.893264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.716384 (E_RNA) where: Base-Base interactions energy: -517.939 where: short stacking energy: -207.695 Base-Backbone interact. energy: -0.720 local terms energy: -266.057926 where: bonds (distance) C4'-P energy: -47.686 bonds (distance) P-C4' energy: -61.948 flat angles C4'-P-C4' energy: -56.620 flat angles P-C4'-P energy: -40.904 tors. eta vs tors. theta energy: -58.899 Dist. restrs. and SS energy: 6.823 (S_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: 166 Temperature: 1.300000 Total energy: -785.806106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.806106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.221920 (E_RNA) where: Base-Base interactions energy: -529.569 where: short stacking energy: -215.143 Base-Backbone interact. energy: 0.171 local terms energy: -257.824184 where: bonds (distance) C4'-P energy: -59.644 bonds (distance) P-C4' energy: -56.775 flat angles C4'-P-C4' energy: -52.533 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -57.848 Dist. restrs. and SS energy: 1.416 (S_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: 166 Temperature: 1.350000 Total energy: -780.052309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.052309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.424262 (E_RNA) where: Base-Base interactions energy: -540.243 where: short stacking energy: -232.372 Base-Backbone interact. energy: -1.457 local terms energy: -242.724863 where: bonds (distance) C4'-P energy: -56.345 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -48.963 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -55.197 Dist. restrs. and SS energy: 4.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1129.202626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.202626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.822367 (E_RNA) where: Base-Base interactions energy: -779.014 where: short stacking energy: -316.449 Base-Backbone interact. energy: -1.071 local terms energy: -350.737184 where: bonds (distance) C4'-P energy: -70.320 bonds (distance) P-C4' energy: -61.141 flat angles C4'-P-C4' energy: -69.718 flat angles P-C4'-P energy: -49.807 tors. eta vs tors. theta energy: -99.751 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1088.323232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.323232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.960855 (E_RNA) where: Base-Base interactions energy: -750.325 where: short stacking energy: -318.255 Base-Backbone interact. energy: -1.006 local terms energy: -345.629996 where: bonds (distance) C4'-P energy: -65.532 bonds (distance) P-C4' energy: -65.842 flat angles C4'-P-C4' energy: -72.094 flat angles P-C4'-P energy: -50.272 tors. eta vs tors. theta energy: -91.889 Dist. restrs. and SS energy: 8.638 (S_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: 167 Temperature: 1.000000 Total energy: -1020.013487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.013487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.980162 (E_RNA) where: Base-Base interactions energy: -691.896 where: short stacking energy: -297.810 Base-Backbone interact. energy: -0.784 local terms energy: -331.300069 where: bonds (distance) C4'-P energy: -62.703 bonds (distance) P-C4' energy: -61.231 flat angles C4'-P-C4' energy: -62.624 flat angles P-C4'-P energy: -52.757 tors. eta vs tors. theta energy: -91.986 Dist. restrs. and SS energy: 3.967 (S_DIST_RNA) chem. 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: -993.406090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.406090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.294892 (E_RNA) where: Base-Base interactions energy: -684.480 where: short stacking energy: -294.428 Base-Backbone interact. energy: 1.526 local terms energy: -312.341631 where: bonds (distance) C4'-P energy: -53.332 bonds (distance) P-C4' energy: -55.397 flat angles C4'-P-C4' energy: -73.356 flat angles P-C4'-P energy: -40.706 tors. eta vs tors. theta energy: -89.551 Dist. restrs. and SS energy: 1.889 (S_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: -941.036127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.036127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.392311 (E_RNA) where: Base-Base interactions energy: -658.128 where: short stacking energy: -267.044 Base-Backbone interact. energy: -1.709 local terms energy: -281.555108 where: bonds (distance) C4'-P energy: -47.823 bonds (distance) P-C4' energy: -61.427 flat angles C4'-P-C4' energy: -66.698 flat angles P-C4'-P energy: -37.722 tors. eta vs tors. theta energy: -67.886 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -916.311756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.311756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.488053 (E_RNA) where: Base-Base interactions energy: -614.759 where: short stacking energy: -269.080 Base-Backbone interact. energy: -1.507 local terms energy: -305.222033 where: bonds (distance) C4'-P energy: -54.298 bonds (distance) P-C4' energy: -59.616 flat angles C4'-P-C4' energy: -64.028 flat angles P-C4'-P energy: -45.407 tors. eta vs tors. theta energy: -81.873 Dist. restrs. and SS energy: 5.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -863.677484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.677484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.259732 (E_RNA) where: Base-Base interactions energy: -589.556 where: short stacking energy: -255.257 Base-Backbone interact. energy: -0.176 local terms energy: -274.528174 where: bonds (distance) C4'-P energy: -48.755 bonds (distance) P-C4' energy: -57.244 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -48.213 tors. eta vs tors. theta energy: -69.015 Dist. restrs. and SS energy: 0.582 (S_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: 167 Temperature: 1.250000 Total energy: -801.100733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.100733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.464338 (E_RNA) where: Base-Base interactions energy: -563.627 where: short stacking energy: -243.045 Base-Backbone interact. energy: -0.707 local terms energy: -243.129908 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -58.054 flat angles P-C4'-P energy: -43.508 tors. eta vs tors. theta energy: -55.435 Dist. restrs. and SS energy: 6.364 (S_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: 167 Temperature: 1.300000 Total energy: -760.222951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.222951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.465157 (E_RNA) where: Base-Base interactions energy: -522.853 where: short stacking energy: -213.949 Base-Backbone interact. energy: -0.930 local terms energy: -237.682431 where: bonds (distance) C4'-P energy: -50.371 bonds (distance) P-C4' energy: -60.298 flat angles C4'-P-C4' energy: -48.589 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 1.242 (S_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: 167 Temperature: 1.350000 Total energy: -792.856995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.856995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.991134 (E_RNA) where: Base-Base interactions energy: -539.599 where: short stacking energy: -222.503 Base-Backbone interact. energy: -2.231 local terms energy: -252.161193 where: bonds (distance) C4'-P energy: -55.678 bonds (distance) P-C4' energy: -57.915 flat angles C4'-P-C4' energy: -46.377 flat angles P-C4'-P energy: -42.137 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1112.238401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.238401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.043144 (E_RNA) where: Base-Base interactions energy: -758.766 where: short stacking energy: -332.986 Base-Backbone interact. energy: -0.993 local terms energy: -360.284245 where: bonds (distance) C4'-P energy: -63.874 bonds (distance) P-C4' energy: -59.422 flat angles C4'-P-C4' energy: -82.163 flat angles P-C4'-P energy: -52.514 tors. eta vs tors. theta energy: -102.311 Dist. restrs. and SS energy: 7.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1113.226235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.226235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.652968 (E_RNA) where: Base-Base interactions energy: -757.857 where: short stacking energy: -340.960 Base-Backbone interact. energy: 0.321 local terms energy: -358.117323 where: bonds (distance) C4'-P energy: -62.877 bonds (distance) P-C4' energy: -68.801 flat angles C4'-P-C4' energy: -72.241 flat angles P-C4'-P energy: -51.572 tors. eta vs tors. theta energy: -102.627 Dist. restrs. and SS energy: 2.427 (S_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: 168 Temperature: 1.000000 Total energy: -1015.626311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.626311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.464150 (E_RNA) where: Base-Base interactions energy: -690.140 where: short stacking energy: -304.825 Base-Backbone interact. energy: -0.790 local terms energy: -326.534706 where: bonds (distance) C4'-P energy: -56.640 bonds (distance) P-C4' energy: -62.746 flat angles C4'-P-C4' energy: -67.217 flat angles P-C4'-P energy: -52.306 tors. eta vs tors. theta energy: -87.626 Dist. restrs. and SS energy: 1.838 (S_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: 168 Temperature: 1.050000 Total energy: -980.036143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.036143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.798392 (E_RNA) where: Base-Base interactions energy: -669.102 where: short stacking energy: -296.610 Base-Backbone interact. energy: -0.513 local terms energy: -315.183697 where: bonds (distance) C4'-P energy: -57.049 bonds (distance) P-C4' energy: -61.924 flat angles C4'-P-C4' energy: -64.026 flat angles P-C4'-P energy: -43.054 tors. eta vs tors. theta energy: -89.131 Dist. restrs. and SS energy: 4.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -936.260869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.260869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.019829 (E_RNA) where: Base-Base interactions energy: -643.306 where: short stacking energy: -290.749 Base-Backbone interact. energy: -1.324 local terms energy: -297.389427 where: bonds (distance) C4'-P energy: -45.045 bonds (distance) P-C4' energy: -58.940 flat angles C4'-P-C4' energy: -65.700 flat angles P-C4'-P energy: -45.456 tors. eta vs tors. theta energy: -82.249 Dist. restrs. and SS energy: 5.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -925.513286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.513286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.193399 (E_RNA) where: Base-Base interactions energy: -648.163 where: short stacking energy: -263.858 Base-Backbone interact. energy: -0.389 local terms energy: -277.641836 where: bonds (distance) C4'-P energy: -54.685 bonds (distance) P-C4' energy: -51.949 flat angles C4'-P-C4' energy: -61.785 flat angles P-C4'-P energy: -41.194 tors. eta vs tors. theta energy: -68.028 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -889.182110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.182110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.692697 (E_RNA) where: Base-Base interactions energy: -617.670 where: short stacking energy: -263.470 Base-Backbone interact. energy: -0.415 local terms energy: -271.607894 where: bonds (distance) C4'-P energy: -49.014 bonds (distance) P-C4' energy: -48.394 flat angles C4'-P-C4' energy: -60.542 flat angles P-C4'-P energy: -41.837 tors. eta vs tors. theta energy: -71.822 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -797.356352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.356352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.639192 (E_RNA) where: Base-Base interactions energy: -542.963 where: short stacking energy: -231.656 Base-Backbone interact. energy: -0.928 local terms energy: -261.748706 where: bonds (distance) C4'-P energy: -53.977 bonds (distance) P-C4' energy: -61.909 flat angles C4'-P-C4' energy: -53.455 flat angles P-C4'-P energy: -37.642 tors. eta vs tors. theta energy: -54.766 Dist. restrs. and SS energy: 8.283 (S_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: 168 Temperature: 1.300000 Total energy: -778.763523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.763523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.581706 (E_RNA) where: Base-Base interactions energy: -539.607 where: short stacking energy: -235.526 Base-Backbone interact. energy: -2.951 local terms energy: -238.024027 where: bonds (distance) C4'-P energy: -54.891 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -48.016 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -54.052 Dist. restrs. and SS energy: 1.818 (S_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: 168 Temperature: 1.350000 Total energy: -723.710083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.710083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.312941 (E_RNA) where: Base-Base interactions energy: -478.520 where: short stacking energy: -211.427 Base-Backbone interact. energy: -0.076 local terms energy: -246.716307 where: bonds (distance) C4'-P energy: -49.456 bonds (distance) P-C4' energy: -59.105 flat angles C4'-P-C4' energy: -59.290 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1125.874305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.874305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.552160 (E_RNA) where: Base-Base interactions energy: -780.818 where: short stacking energy: -344.456 Base-Backbone interact. energy: -0.759 local terms energy: -351.974996 where: bonds (distance) C4'-P energy: -62.461 bonds (distance) P-C4' energy: -67.227 flat angles C4'-P-C4' energy: -72.254 flat angles P-C4'-P energy: -48.557 tors. eta vs tors. theta energy: -101.476 Dist. restrs. and SS energy: 7.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1109.953999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.953999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.616392 (E_RNA) where: Base-Base interactions energy: -769.086 where: short stacking energy: -320.805 Base-Backbone interact. energy: -1.557 local terms energy: -340.973886 where: bonds (distance) C4'-P energy: -52.941 bonds (distance) P-C4' energy: -64.961 flat angles C4'-P-C4' energy: -72.409 flat angles P-C4'-P energy: -45.755 tors. eta vs tors. theta energy: -104.907 Dist. restrs. and SS energy: 1.662 (S_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: 169 Temperature: 1.000000 Total energy: -1013.078652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.078652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.957362 (E_RNA) where: Base-Base interactions energy: -682.930 where: short stacking energy: -308.666 Base-Backbone interact. energy: -0.581 local terms energy: -331.446436 where: bonds (distance) C4'-P energy: -57.660 bonds (distance) P-C4' energy: -60.443 flat angles C4'-P-C4' energy: -72.291 flat angles P-C4'-P energy: -53.774 tors. eta vs tors. theta energy: -87.278 Dist. restrs. and SS energy: 1.879 (S_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: 169 Temperature: 1.050000 Total energy: -981.042648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.042648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.409432 (E_RNA) where: Base-Base interactions energy: -665.905 where: short stacking energy: -289.274 Base-Backbone interact. energy: -0.667 local terms energy: -319.837360 where: bonds (distance) C4'-P energy: -64.514 bonds (distance) P-C4' energy: -64.804 flat angles C4'-P-C4' energy: -66.093 flat angles P-C4'-P energy: -40.969 tors. eta vs tors. theta energy: -83.457 Dist. restrs. and SS energy: 5.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -942.966497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.966497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.498280 (E_RNA) where: Base-Base interactions energy: -647.903 where: short stacking energy: -289.482 Base-Backbone interact. energy: 0.457 local terms energy: -302.052928 where: bonds (distance) C4'-P energy: -56.714 bonds (distance) P-C4' energy: -58.901 flat angles C4'-P-C4' energy: -63.649 flat angles P-C4'-P energy: -36.791 tors. eta vs tors. theta energy: -85.998 Dist. restrs. and SS energy: 6.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -929.581846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.581846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.020569 (E_RNA) where: Base-Base interactions energy: -629.941 where: short stacking energy: -258.063 Base-Backbone interact. energy: -0.880 local terms energy: -299.200163 where: bonds (distance) C4'-P energy: -62.154 bonds (distance) P-C4' energy: -64.308 flat angles C4'-P-C4' energy: -64.392 flat angles P-C4'-P energy: -44.061 tors. eta vs tors. theta energy: -64.286 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -914.531039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.531039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.111398 (E_RNA) where: Base-Base interactions energy: -630.673 where: short stacking energy: -261.090 Base-Backbone interact. energy: -1.175 local terms energy: -283.264069 where: bonds (distance) C4'-P energy: -64.957 bonds (distance) P-C4' energy: -46.562 flat angles C4'-P-C4' energy: -63.292 flat angles P-C4'-P energy: -41.303 tors. eta vs tors. theta energy: -67.150 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -831.964697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.964697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.649447 (E_RNA) where: Base-Base interactions energy: -556.816 where: short stacking energy: -243.586 Base-Backbone interact. energy: -0.390 local terms energy: -286.443966 where: bonds (distance) C4'-P energy: -55.913 bonds (distance) P-C4' energy: -49.578 flat angles C4'-P-C4' energy: -70.142 flat angles P-C4'-P energy: -41.790 tors. eta vs tors. theta energy: -69.021 Dist. restrs. and SS energy: 11.685 (S_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: 169 Temperature: 1.300000 Total energy: -804.782804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.782804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.792734 (E_RNA) where: Base-Base interactions energy: -525.179 where: short stacking energy: -223.994 Base-Backbone interact. energy: -1.622 local terms energy: -278.992185 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -62.845 flat angles C4'-P-C4' energy: -62.484 flat angles P-C4'-P energy: -49.635 tors. eta vs tors. theta energy: -62.534 Dist. restrs. and SS energy: 1.010 (S_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: 169 Temperature: 1.350000 Total energy: -731.872361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.872361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.358819 (E_RNA) where: Base-Base interactions energy: -499.998 where: short stacking energy: -207.981 Base-Backbone interact. energy: 2.841 local terms energy: -239.201990 where: bonds (distance) C4'-P energy: -50.465 bonds (distance) P-C4' energy: -40.817 flat angles C4'-P-C4' energy: -58.364 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -57.451 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1120.371452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.371452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.587445 (E_RNA) where: Base-Base interactions energy: -782.963 where: short stacking energy: -340.152 Base-Backbone interact. energy: -0.828 local terms energy: -337.795829 where: bonds (distance) C4'-P energy: -62.778 bonds (distance) P-C4' energy: -66.772 flat angles C4'-P-C4' energy: -69.188 flat angles P-C4'-P energy: -38.993 tors. eta vs tors. theta energy: -100.066 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1097.046519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.046519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.789930 (E_RNA) where: Base-Base interactions energy: -757.836 where: short stacking energy: -331.229 Base-Backbone interact. energy: -1.105 local terms energy: -346.848049 where: bonds (distance) C4'-P energy: -70.356 bonds (distance) P-C4' energy: -57.977 flat angles C4'-P-C4' energy: -70.793 flat angles P-C4'-P energy: -44.715 tors. eta vs tors. theta energy: -103.008 Dist. restrs. and SS energy: 8.743 (S_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: 170 Temperature: 1.000000 Total energy: -1022.555838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.555838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.073640 (E_RNA) where: Base-Base interactions energy: -689.943 where: short stacking energy: -307.089 Base-Backbone interact. energy: -0.780 local terms energy: -337.350737 where: bonds (distance) C4'-P energy: -70.677 bonds (distance) P-C4' energy: -63.755 flat angles C4'-P-C4' energy: -65.489 flat angles P-C4'-P energy: -49.397 tors. eta vs tors. theta energy: -88.034 Dist. restrs. and SS energy: 5.518 (S_DIST_RNA) chem. 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: -971.017838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.017838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.816503 (E_RNA) where: Base-Base interactions energy: -658.423 where: short stacking energy: -285.430 Base-Backbone interact. energy: 1.951 local terms energy: -316.344364 where: bonds (distance) C4'-P energy: -53.024 bonds (distance) P-C4' energy: -64.036 flat angles C4'-P-C4' energy: -66.217 flat angles P-C4'-P energy: -48.720 tors. eta vs tors. theta energy: -84.347 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -958.819212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.819212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.964312 (E_RNA) where: Base-Base interactions energy: -654.533 where: short stacking energy: -280.181 Base-Backbone interact. energy: -0.738 local terms energy: -308.693068 where: bonds (distance) C4'-P energy: -59.517 bonds (distance) P-C4' energy: -58.005 flat angles C4'-P-C4' energy: -62.724 flat angles P-C4'-P energy: -36.831 tors. eta vs tors. theta energy: -91.615 Dist. restrs. and SS energy: 5.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -921.005996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.005996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.897067 (E_RNA) where: Base-Base interactions energy: -633.024 where: short stacking energy: -252.762 Base-Backbone interact. energy: -4.304 local terms energy: -284.568792 where: bonds (distance) C4'-P energy: -55.585 bonds (distance) P-C4' energy: -58.790 flat angles C4'-P-C4' energy: -63.585 flat angles P-C4'-P energy: -46.330 tors. eta vs tors. theta energy: -60.279 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -853.630654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.630654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.194592 (E_RNA) where: Base-Base interactions energy: -600.322 where: short stacking energy: -240.343 Base-Backbone interact. energy: -1.772 local terms energy: -252.101366 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -56.681 flat angles C4'-P-C4' energy: -57.312 flat angles P-C4'-P energy: -37.247 tors. eta vs tors. theta energy: -60.525 Dist. restrs. and SS energy: 0.564 (S_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: 170 Temperature: 1.250000 Total energy: -845.785501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.785501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.683302 (E_RNA) where: Base-Base interactions energy: -568.034 where: short stacking energy: -244.705 Base-Backbone interact. energy: -1.666 local terms energy: -286.983158 where: bonds (distance) C4'-P energy: -49.467 bonds (distance) P-C4' energy: -51.847 flat angles C4'-P-C4' energy: -67.130 flat angles P-C4'-P energy: -39.926 tors. eta vs tors. theta energy: -78.613 Dist. restrs. and SS energy: 10.898 (S_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: 170 Temperature: 1.300000 Total energy: -846.644799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.644799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.011901 (E_RNA) where: Base-Base interactions energy: -571.816 where: short stacking energy: -250.379 Base-Backbone interact. energy: 0.844 local terms energy: -277.040596 where: bonds (distance) C4'-P energy: -58.294 bonds (distance) P-C4' energy: -53.610 flat angles C4'-P-C4' energy: -61.733 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -68.769 Dist. restrs. and SS energy: 1.367 (S_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: 170 Temperature: 1.350000 Total energy: -783.538208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.538208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.381576 (E_RNA) where: Base-Base interactions energy: -540.372 where: short stacking energy: -219.412 Base-Backbone interact. energy: -1.649 local terms energy: -245.360667 where: bonds (distance) C4'-P energy: -49.902 bonds (distance) P-C4' energy: -49.721 flat angles C4'-P-C4' energy: -64.802 flat angles P-C4'-P energy: -42.456 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 3.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1129.681834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.681834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.139505 (E_RNA) where: Base-Base interactions energy: -793.977 where: short stacking energy: -326.357 Base-Backbone interact. energy: -1.772 local terms energy: -335.391026 where: bonds (distance) C4'-P energy: -66.564 bonds (distance) P-C4' energy: -59.202 flat angles C4'-P-C4' energy: -69.058 flat angles P-C4'-P energy: -51.911 tors. eta vs tors. theta energy: -88.656 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1097.001122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.001122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.260511 (E_RNA) where: Base-Base interactions energy: -752.627 where: short stacking energy: -306.798 Base-Backbone interact. energy: -0.351 local terms energy: -351.282421 where: bonds (distance) C4'-P energy: -53.593 bonds (distance) P-C4' energy: -74.286 flat angles C4'-P-C4' energy: -81.242 flat angles P-C4'-P energy: -46.194 tors. eta vs tors. theta energy: -95.967 Dist. restrs. and SS energy: 7.259 (S_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: -1023.213303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.213303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.616797 (E_RNA) where: Base-Base interactions energy: -708.379 where: short stacking energy: -305.738 Base-Backbone interact. energy: 0.060 local terms energy: -320.298467 where: bonds (distance) C4'-P energy: -59.372 bonds (distance) P-C4' energy: -62.724 flat angles C4'-P-C4' energy: -66.542 flat angles P-C4'-P energy: -45.825 tors. eta vs tors. theta energy: -85.836 Dist. restrs. and SS energy: 5.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -993.520784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.520784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.636583 (E_RNA) where: Base-Base interactions energy: -679.418 where: short stacking energy: -292.062 Base-Backbone interact. energy: -2.119 local terms energy: -319.099076 where: bonds (distance) C4'-P energy: -56.253 bonds (distance) P-C4' energy: -57.002 flat angles C4'-P-C4' energy: -73.642 flat angles P-C4'-P energy: -47.029 tors. eta vs tors. theta energy: -85.173 Dist. restrs. and SS energy: 7.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -943.182237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.182237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.172258 (E_RNA) where: Base-Base interactions energy: -639.426 where: short stacking energy: -286.795 Base-Backbone interact. energy: -0.733 local terms energy: -305.013685 where: bonds (distance) C4'-P energy: -54.663 bonds (distance) P-C4' energy: -51.006 flat angles C4'-P-C4' energy: -63.080 flat angles P-C4'-P energy: -49.910 tors. eta vs tors. theta energy: -86.354 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -909.438350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.438350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.488071 (E_RNA) where: Base-Base interactions energy: -605.850 where: short stacking energy: -261.849 Base-Backbone interact. energy: -0.517 local terms energy: -304.121674 where: bonds (distance) C4'-P energy: -43.945 bonds (distance) P-C4' energy: -62.335 flat angles C4'-P-C4' energy: -74.833 flat angles P-C4'-P energy: -42.755 tors. eta vs tors. theta energy: -80.254 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -877.252777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.252777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.728627 (E_RNA) where: Base-Base interactions energy: -594.724 where: short stacking energy: -241.157 Base-Backbone interact. energy: 0.500 local terms energy: -283.504669 where: bonds (distance) C4'-P energy: -59.407 bonds (distance) P-C4' energy: -55.736 flat angles C4'-P-C4' energy: -66.508 flat angles P-C4'-P energy: -37.956 tors. eta vs tors. theta energy: -63.898 Dist. restrs. and SS energy: 0.476 (S_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: 171 Temperature: 1.250000 Total energy: -831.638466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.638466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.935578 (E_RNA) where: Base-Base interactions energy: -562.655 where: short stacking energy: -254.930 Base-Backbone interact. energy: 0.255 local terms energy: -275.535499 where: bonds (distance) C4'-P energy: -44.996 bonds (distance) P-C4' energy: -57.340 flat angles C4'-P-C4' energy: -62.755 flat angles P-C4'-P energy: -39.908 tors. eta vs tors. theta energy: -70.537 Dist. restrs. and SS energy: 6.297 (S_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: 171 Temperature: 1.300000 Total energy: -776.575058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.575058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.440011 (E_RNA) where: Base-Base interactions energy: -524.121 where: short stacking energy: -222.303 Base-Backbone interact. energy: -0.873 local terms energy: -258.445518 where: bonds (distance) C4'-P energy: -50.105 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -61.209 flat angles P-C4'-P energy: -44.317 tors. eta vs tors. theta energy: -60.825 Dist. restrs. and SS energy: 6.865 (S_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: 171 Temperature: 1.350000 Total energy: -745.942378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.942378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.556712 (E_RNA) where: Base-Base interactions energy: -508.438 where: short stacking energy: -227.135 Base-Backbone interact. energy: 0.927 local terms energy: -241.046098 where: bonds (distance) C4'-P energy: -48.497 bonds (distance) P-C4' energy: -44.621 flat angles C4'-P-C4' energy: -52.946 flat angles P-C4'-P energy: -34.463 tors. eta vs tors. theta energy: -60.520 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1123.140893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.140893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.309547 (E_RNA) where: Base-Base interactions energy: -787.682 where: short stacking energy: -324.899 Base-Backbone interact. energy: -1.350 local terms energy: -342.277871 where: bonds (distance) C4'-P energy: -61.820 bonds (distance) P-C4' energy: -62.379 flat angles C4'-P-C4' energy: -74.916 flat angles P-C4'-P energy: -44.864 tors. eta vs tors. theta energy: -98.298 Dist. restrs. and SS energy: 8.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1114.922783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.922783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.406399 (E_RNA) where: Base-Base interactions energy: -777.659 where: short stacking energy: -325.869 Base-Backbone interact. energy: -0.782 local terms energy: -338.965244 where: bonds (distance) C4'-P energy: -54.961 bonds (distance) P-C4' energy: -60.891 flat angles C4'-P-C4' energy: -72.823 flat angles P-C4'-P energy: -54.575 tors. eta vs tors. theta energy: -95.715 Dist. restrs. and SS energy: 2.484 (S_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: -1025.140086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.140086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.910551 (E_RNA) where: Base-Base interactions energy: -707.658 where: short stacking energy: -300.329 Base-Backbone interact. energy: -0.124 local terms energy: -324.129303 where: bonds (distance) C4'-P energy: -61.807 bonds (distance) P-C4' energy: -55.126 flat angles C4'-P-C4' energy: -73.371 flat angles P-C4'-P energy: -48.724 tors. eta vs tors. theta energy: -85.101 Dist. restrs. and SS energy: 6.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -968.095095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.095095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.747317 (E_RNA) where: Base-Base interactions energy: -651.191 where: short stacking energy: -279.415 Base-Backbone interact. energy: -1.443 local terms energy: -322.113451 where: bonds (distance) C4'-P energy: -66.143 bonds (distance) P-C4' energy: -57.653 flat angles C4'-P-C4' energy: -66.638 flat angles P-C4'-P energy: -43.700 tors. eta vs tors. theta energy: -87.980 Dist. restrs. and SS energy: 6.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -949.006464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.006464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.132057 (E_RNA) where: Base-Base interactions energy: -625.035 where: short stacking energy: -260.942 Base-Backbone interact. energy: -1.561 local terms energy: -324.536346 where: bonds (distance) C4'-P energy: -55.037 bonds (distance) P-C4' energy: -59.578 flat angles C4'-P-C4' energy: -75.145 flat angles P-C4'-P energy: -54.869 tors. eta vs tors. theta energy: -79.908 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -901.592329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.592329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.762699 (E_RNA) where: Base-Base interactions energy: -610.005 where: short stacking energy: -261.475 Base-Backbone interact. energy: -0.938 local terms energy: -290.819368 where: bonds (distance) C4'-P energy: -54.984 bonds (distance) P-C4' energy: -50.448 flat angles C4'-P-C4' energy: -62.715 flat angles P-C4'-P energy: -40.704 tors. eta vs tors. theta energy: -81.968 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -845.961682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.961682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.015428 (E_RNA) where: Base-Base interactions energy: -570.992 where: short stacking energy: -229.629 Base-Backbone interact. energy: 0.197 local terms energy: -276.220165 where: bonds (distance) C4'-P energy: -57.626 bonds (distance) P-C4' energy: -56.212 flat angles C4'-P-C4' energy: -61.568 flat angles P-C4'-P energy: -35.591 tors. eta vs tors. theta energy: -65.223 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -794.157226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.157226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.027193 (E_RNA) where: Base-Base interactions energy: -532.176 where: short stacking energy: -221.324 Base-Backbone interact. energy: -0.841 local terms energy: -263.010417 where: bonds (distance) C4'-P energy: -51.607 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -60.630 flat angles P-C4'-P energy: -35.770 tors. eta vs tors. theta energy: -71.587 Dist. restrs. and SS energy: 1.870 (S_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: 172 Temperature: 1.300000 Total energy: -814.582885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.582885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.129238 (E_RNA) where: Base-Base interactions energy: -550.716 where: short stacking energy: -206.643 Base-Backbone interact. energy: -2.009 local terms energy: -266.404303 where: bonds (distance) C4'-P energy: -58.835 bonds (distance) P-C4' energy: -56.317 flat angles C4'-P-C4' energy: -60.247 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -58.200 Dist. restrs. and SS energy: 4.546 (S_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: 172 Temperature: 1.350000 Total energy: -694.618165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.618165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.336049 (E_RNA) where: Base-Base interactions energy: -477.762 where: short stacking energy: -187.477 Base-Backbone interact. energy: 0.499 local terms energy: -223.073223 where: bonds (distance) C4'-P energy: -50.063 bonds (distance) P-C4' energy: -49.109 flat angles C4'-P-C4' energy: -55.383 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -38.084 Dist. restrs. and SS energy: 5.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1120.088345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.088345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.738655 (E_RNA) where: Base-Base interactions energy: -782.735 where: short stacking energy: -330.524 Base-Backbone interact. energy: -0.450 local terms energy: -344.553558 where: bonds (distance) C4'-P energy: -58.094 bonds (distance) P-C4' energy: -66.024 flat angles C4'-P-C4' energy: -81.228 flat angles P-C4'-P energy: -38.542 tors. eta vs tors. theta energy: -100.666 Dist. restrs. and SS energy: 7.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1125.499736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.499736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.113554 (E_RNA) where: Base-Base interactions energy: -787.235 where: short stacking energy: -317.879 Base-Backbone interact. energy: 1.208 local terms energy: -341.085879 where: bonds (distance) C4'-P energy: -64.050 bonds (distance) P-C4' energy: -66.070 flat angles C4'-P-C4' energy: -71.449 flat angles P-C4'-P energy: -45.010 tors. eta vs tors. theta energy: -94.507 Dist. restrs. and SS energy: 1.614 (S_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: -1040.591778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.591778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.005163 (E_RNA) where: Base-Base interactions energy: -698.211 where: short stacking energy: -296.911 Base-Backbone interact. energy: -0.311 local terms energy: -347.482707 where: bonds (distance) C4'-P energy: -60.696 bonds (distance) P-C4' energy: -67.324 flat angles C4'-P-C4' energy: -75.035 flat angles P-C4'-P energy: -55.213 tors. eta vs tors. theta energy: -89.215 Dist. restrs. and SS energy: 5.413 (S_DIST_RNA) chem. 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: -959.129791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.129791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.681924 (E_RNA) where: Base-Base interactions energy: -650.229 where: short stacking energy: -281.207 Base-Backbone interact. energy: -0.114 local terms energy: -310.338835 where: bonds (distance) C4'-P energy: -54.039 bonds (distance) P-C4' energy: -64.429 flat angles C4'-P-C4' energy: -68.026 flat angles P-C4'-P energy: -47.914 tors. eta vs tors. theta energy: -75.930 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -967.907483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.907483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.437555 (E_RNA) where: Base-Base interactions energy: -656.082 where: short stacking energy: -294.155 Base-Backbone interact. energy: -0.162 local terms energy: -317.193463 where: bonds (distance) C4'-P energy: -59.119 bonds (distance) P-C4' energy: -60.996 flat angles C4'-P-C4' energy: -72.274 flat angles P-C4'-P energy: -43.127 tors. eta vs tors. theta energy: -81.678 Dist. restrs. and SS energy: 5.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -915.470781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.470781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.248468 (E_RNA) where: Base-Base interactions energy: -607.623 where: short stacking energy: -256.729 Base-Backbone interact. energy: -0.011 local terms energy: -308.614508 where: bonds (distance) C4'-P energy: -58.229 bonds (distance) P-C4' energy: -66.174 flat angles C4'-P-C4' energy: -69.078 flat angles P-C4'-P energy: -44.200 tors. eta vs tors. theta energy: -70.933 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -849.941589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.941589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.476478 (E_RNA) where: Base-Base interactions energy: -556.750 where: short stacking energy: -247.802 Base-Backbone interact. energy: -0.827 local terms energy: -294.899566 where: bonds (distance) C4'-P energy: -62.584 bonds (distance) P-C4' energy: -56.163 flat angles C4'-P-C4' energy: -66.572 flat angles P-C4'-P energy: -44.668 tors. eta vs tors. theta energy: -64.913 Dist. restrs. and SS energy: 2.535 (S_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: 173 Temperature: 1.250000 Total energy: -831.621219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.621219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.654132 (E_RNA) where: Base-Base interactions energy: -578.761 where: short stacking energy: -236.199 Base-Backbone interact. energy: 0.269 local terms energy: -260.161860 where: bonds (distance) C4'-P energy: -59.389 bonds (distance) P-C4' energy: -53.855 flat angles C4'-P-C4' energy: -60.287 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -57.159 Dist. restrs. and SS energy: 7.033 (S_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: 173 Temperature: 1.300000 Total energy: -775.270358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.270358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.461936 (E_RNA) where: Base-Base interactions energy: -516.349 where: short stacking energy: -204.643 Base-Backbone interact. energy: 3.491 local terms energy: -267.604001 where: bonds (distance) C4'-P energy: -54.789 bonds (distance) P-C4' energy: -54.880 flat angles C4'-P-C4' energy: -66.388 flat angles P-C4'-P energy: -43.291 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 5.192 (S_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: 173 Temperature: 1.350000 Total energy: -685.938506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.938506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.737405 (E_RNA) where: Base-Base interactions energy: -462.352 where: short stacking energy: -184.961 Base-Backbone interact. energy: -0.050 local terms energy: -225.335277 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -54.868 flat angles P-C4'-P energy: -38.651 tors. eta vs tors. theta energy: -39.348 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1136.712411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.712411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.392460 (E_RNA) where: Base-Base interactions energy: -772.310 where: short stacking energy: -327.861 Base-Backbone interact. energy: -1.296 local terms energy: -364.785789 where: bonds (distance) C4'-P energy: -72.743 bonds (distance) P-C4' energy: -65.331 flat angles C4'-P-C4' energy: -75.816 flat angles P-C4'-P energy: -50.266 tors. eta vs tors. theta energy: -100.630 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1093.687142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.687142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.933240 (E_RNA) where: Base-Base interactions energy: -777.618 where: short stacking energy: -322.776 Base-Backbone interact. energy: -0.588 local terms energy: -326.726535 where: bonds (distance) C4'-P energy: -48.490 bonds (distance) P-C4' energy: -69.789 flat angles C4'-P-C4' energy: -68.462 flat angles P-C4'-P energy: -46.848 tors. eta vs tors. theta energy: -93.138 Dist. restrs. and SS energy: 11.246 (S_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: -1024.595493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.595493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.032280 (E_RNA) where: Base-Base interactions energy: -706.304 where: short stacking energy: -292.861 Base-Backbone interact. energy: -0.922 local terms energy: -323.805806 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -73.603 flat angles C4'-P-C4' energy: -71.987 flat angles P-C4'-P energy: -46.974 tors. eta vs tors. theta energy: -88.475 Dist. restrs. and SS energy: 6.437 (S_DIST_RNA) chem. 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: -976.076359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.076359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.317337 (E_RNA) where: Base-Base interactions energy: -663.005 where: short stacking energy: -307.783 Base-Backbone interact. energy: -1.325 local terms energy: -313.987060 where: bonds (distance) C4'-P energy: -52.298 bonds (distance) P-C4' energy: -63.931 flat angles C4'-P-C4' energy: -68.016 flat angles P-C4'-P energy: -41.634 tors. eta vs tors. theta energy: -88.108 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -937.427036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.427036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.724335 (E_RNA) where: Base-Base interactions energy: -642.596 where: short stacking energy: -279.629 Base-Backbone interact. energy: -0.691 local terms energy: -300.437323 where: bonds (distance) C4'-P energy: -53.187 bonds (distance) P-C4' energy: -54.431 flat angles C4'-P-C4' energy: -57.944 flat angles P-C4'-P energy: -58.562 tors. eta vs tors. theta energy: -76.313 Dist. restrs. and SS energy: 6.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -897.578053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.578053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.135802 (E_RNA) where: Base-Base interactions energy: -604.814 where: short stacking energy: -265.000 Base-Backbone interact. energy: -0.435 local terms energy: -292.886775 where: bonds (distance) C4'-P energy: -49.114 bonds (distance) P-C4' energy: -58.906 flat angles C4'-P-C4' energy: -68.069 flat angles P-C4'-P energy: -37.695 tors. eta vs tors. theta energy: -79.102 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -816.949550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.949550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.304308 (E_RNA) where: Base-Base interactions energy: -553.190 where: short stacking energy: -248.309 Base-Backbone interact. energy: -1.477 local terms energy: -265.636906 where: bonds (distance) C4'-P energy: -58.760 bonds (distance) P-C4' energy: -60.762 flat angles C4'-P-C4' energy: -58.162 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -53.248 Dist. restrs. and SS energy: 3.355 (S_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: 174 Temperature: 1.250000 Total energy: -861.545371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.545371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.492837 (E_RNA) where: Base-Base interactions energy: -587.876 where: short stacking energy: -256.873 Base-Backbone interact. energy: 0.816 local terms energy: -280.433147 where: bonds (distance) C4'-P energy: -58.004 bonds (distance) P-C4' energy: -59.624 flat angles C4'-P-C4' energy: -57.615 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -71.741 Dist. restrs. and SS energy: 5.947 (S_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: 174 Temperature: 1.300000 Total energy: -779.739317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.739317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.184069 (E_RNA) where: Base-Base interactions energy: -511.923 where: short stacking energy: -224.241 Base-Backbone interact. energy: -0.676 local terms energy: -273.584733 where: bonds (distance) C4'-P energy: -51.270 bonds (distance) P-C4' energy: -49.631 flat angles C4'-P-C4' energy: -62.161 flat angles P-C4'-P energy: -50.666 tors. eta vs tors. theta energy: -59.858 Dist. restrs. and SS energy: 6.445 (S_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: 174 Temperature: 1.350000 Total energy: -697.717520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.717520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.940157 (E_RNA) where: Base-Base interactions energy: -465.708 where: short stacking energy: -186.084 Base-Backbone interact. energy: -1.242 local terms energy: -235.990159 where: bonds (distance) C4'-P energy: -62.123 bonds (distance) P-C4' energy: -51.811 flat angles C4'-P-C4' energy: -54.647 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 5.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1126.611485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.611485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.164319 (E_RNA) where: Base-Base interactions energy: -778.559 where: short stacking energy: -324.048 Base-Backbone interact. energy: -0.169 local terms energy: -349.435761 where: bonds (distance) C4'-P energy: -60.734 bonds (distance) P-C4' energy: -67.784 flat angles C4'-P-C4' energy: -71.122 flat angles P-C4'-P energy: -51.073 tors. eta vs tors. theta energy: -98.722 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1073.426324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.426324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.016259 (E_RNA) where: Base-Base interactions energy: -756.583 where: short stacking energy: -310.889 Base-Backbone interact. energy: -0.780 local terms energy: -324.653191 where: bonds (distance) C4'-P energy: -57.473 bonds (distance) P-C4' energy: -60.777 flat angles C4'-P-C4' energy: -61.433 flat angles P-C4'-P energy: -51.274 tors. eta vs tors. theta energy: -93.696 Dist. restrs. and SS energy: 8.590 (S_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: -1028.836292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.836292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.368603 (E_RNA) where: Base-Base interactions energy: -703.661 where: short stacking energy: -293.551 Base-Backbone interact. energy: -1.231 local terms energy: -330.476772 where: bonds (distance) C4'-P energy: -60.390 bonds (distance) P-C4' energy: -64.915 flat angles C4'-P-C4' energy: -76.946 flat angles P-C4'-P energy: -42.686 tors. eta vs tors. theta energy: -85.540 Dist. restrs. and SS energy: 6.532 (S_DIST_RNA) chem. 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: -975.666671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.666671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.944811 (E_RNA) where: Base-Base interactions energy: -664.304 where: short stacking energy: -295.130 Base-Backbone interact. energy: 0.170 local terms energy: -313.810754 where: bonds (distance) C4'-P energy: -58.617 bonds (distance) P-C4' energy: -64.193 flat angles C4'-P-C4' energy: -69.373 flat angles P-C4'-P energy: -40.599 tors. eta vs tors. theta energy: -81.029 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -944.232195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.232195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.507579 (E_RNA) where: Base-Base interactions energy: -661.774 where: short stacking energy: -270.754 Base-Backbone interact. energy: -0.371 local terms energy: -285.363028 where: bonds (distance) C4'-P energy: -48.021 bonds (distance) P-C4' energy: -54.057 flat angles C4'-P-C4' energy: -57.622 flat angles P-C4'-P energy: -49.860 tors. eta vs tors. theta energy: -75.804 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -907.293190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.293190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.252215 (E_RNA) where: Base-Base interactions energy: -607.137 where: short stacking energy: -267.352 Base-Backbone interact. energy: 1.303 local terms energy: -302.417428 where: bonds (distance) C4'-P energy: -63.344 bonds (distance) P-C4' energy: -57.601 flat angles C4'-P-C4' energy: -48.223 flat angles P-C4'-P energy: -54.354 tors. eta vs tors. theta energy: -78.896 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -870.395523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.395523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.828810 (E_RNA) where: Base-Base interactions energy: -603.865 where: short stacking energy: -239.784 Base-Backbone interact. energy: -2.121 local terms energy: -264.841873 where: bonds (distance) C4'-P energy: -49.578 bonds (distance) P-C4' energy: -56.393 flat angles C4'-P-C4' energy: -54.337 flat angles P-C4'-P energy: -50.033 tors. eta vs tors. theta energy: -54.501 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -817.077316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.077316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.984539 (E_RNA) where: Base-Base interactions energy: -541.594 where: short stacking energy: -222.352 Base-Backbone interact. energy: -0.779 local terms energy: -275.611443 where: bonds (distance) C4'-P energy: -55.454 bonds (distance) P-C4' energy: -59.684 flat angles C4'-P-C4' energy: -62.765 flat angles P-C4'-P energy: -38.470 tors. eta vs tors. theta energy: -59.237 Dist. restrs. and SS energy: 0.907 (S_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: 175 Temperature: 1.300000 Total energy: -839.430107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.430107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.803091 (E_RNA) where: Base-Base interactions energy: -592.514 where: short stacking energy: -241.244 Base-Backbone interact. energy: -0.075 local terms energy: -249.213613 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -58.629 flat angles C4'-P-C4' energy: -51.738 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -60.325 Dist. restrs. and SS energy: 2.373 (S_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: 175 Temperature: 1.350000 Total energy: -699.326764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.326764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.654952 (E_RNA) where: Base-Base interactions energy: -493.950 where: short stacking energy: -211.855 Base-Backbone interact. energy: -1.457 local terms energy: -212.248186 where: bonds (distance) C4'-P energy: -56.944 bonds (distance) P-C4' energy: -36.182 flat angles C4'-P-C4' energy: -48.192 flat angles P-C4'-P energy: -30.517 tors. eta vs tors. theta energy: -40.413 Dist. restrs. and SS energy: 8.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1119.504555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.504555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.313798 (E_RNA) where: Base-Base interactions energy: -775.413 where: short stacking energy: -324.302 Base-Backbone interact. energy: -0.724 local terms energy: -345.176782 where: bonds (distance) C4'-P energy: -62.830 bonds (distance) P-C4' energy: -72.729 flat angles C4'-P-C4' energy: -69.532 flat angles P-C4'-P energy: -47.224 tors. eta vs tors. theta energy: -92.861 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1057.289252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.289252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.096930 (E_RNA) where: Base-Base interactions energy: -723.426 where: short stacking energy: -314.562 Base-Backbone interact. energy: -0.735 local terms energy: -341.936067 where: bonds (distance) C4'-P energy: -56.053 bonds (distance) P-C4' energy: -70.586 flat angles C4'-P-C4' energy: -73.578 flat angles P-C4'-P energy: -47.150 tors. eta vs tors. theta energy: -94.568 Dist. restrs. and SS energy: 8.808 (S_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: -999.083614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.083614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.071181 (E_RNA) where: Base-Base interactions energy: -679.460 where: short stacking energy: -303.763 Base-Backbone interact. energy: -1.009 local terms energy: -325.601908 where: bonds (distance) C4'-P energy: -62.906 bonds (distance) P-C4' energy: -64.186 flat angles C4'-P-C4' energy: -62.361 flat angles P-C4'-P energy: -50.968 tors. eta vs tors. theta energy: -85.182 Dist. restrs. and SS energy: 6.988 (S_DIST_RNA) chem. 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: -972.554996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.554996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.503188 (E_RNA) where: Base-Base interactions energy: -668.570 where: short stacking energy: -285.111 Base-Backbone interact. energy: -0.984 local terms energy: -304.949371 where: bonds (distance) C4'-P energy: -55.065 bonds (distance) P-C4' energy: -58.592 flat angles C4'-P-C4' energy: -67.508 flat angles P-C4'-P energy: -49.831 tors. eta vs tors. theta energy: -73.954 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -952.263269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.263269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.522252 (E_RNA) where: Base-Base interactions energy: -665.369 where: short stacking energy: -278.390 Base-Backbone interact. energy: -0.976 local terms energy: -293.177757 where: bonds (distance) C4'-P energy: -58.156 bonds (distance) P-C4' energy: -56.158 flat angles C4'-P-C4' energy: -67.981 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -75.106 Dist. restrs. and SS energy: 7.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -908.079834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.079834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.846616 (E_RNA) where: Base-Base interactions energy: -593.050 where: short stacking energy: -254.437 Base-Backbone interact. energy: -0.061 local terms energy: -315.736128 where: bonds (distance) C4'-P energy: -51.391 bonds (distance) P-C4' energy: -68.834 flat angles C4'-P-C4' energy: -74.037 flat angles P-C4'-P energy: -45.152 tors. eta vs tors. theta energy: -76.323 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -863.506782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.506782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.623918 (E_RNA) where: Base-Base interactions energy: -603.891 where: short stacking energy: -228.670 Base-Backbone interact. energy: -0.641 local terms energy: -259.091760 where: bonds (distance) C4'-P energy: -58.665 bonds (distance) P-C4' energy: -45.681 flat angles C4'-P-C4' energy: -55.589 flat angles P-C4'-P energy: -45.359 tors. eta vs tors. theta energy: -53.799 Dist. restrs. and SS energy: 0.117 (S_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: 176 Temperature: 1.250000 Total energy: -833.248872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.248872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.327294 (E_RNA) where: Base-Base interactions energy: -570.813 where: short stacking energy: -242.978 Base-Backbone interact. energy: -0.028 local terms energy: -266.486742 where: bonds (distance) C4'-P energy: -51.135 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -69.632 flat angles P-C4'-P energy: -42.141 tors. eta vs tors. theta energy: -57.832 Dist. restrs. and SS energy: 4.078 (S_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: 176 Temperature: 1.300000 Total energy: -795.110234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.110234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.711559 (E_RNA) where: Base-Base interactions energy: -543.305 where: short stacking energy: -214.190 Base-Backbone interact. energy: -0.217 local terms energy: -254.189657 where: bonds (distance) C4'-P energy: -54.404 bonds (distance) P-C4' energy: -47.889 flat angles C4'-P-C4' energy: -62.586 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -61.635 Dist. restrs. and SS energy: 2.601 (S_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: 176 Temperature: 1.350000 Total energy: -721.084034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.084034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.688348 (E_RNA) where: Base-Base interactions energy: -478.150 where: short stacking energy: -201.072 Base-Backbone interact. energy: -0.593 local terms energy: -248.945255 where: bonds (distance) C4'-P energy: -54.058 bonds (distance) P-C4' energy: -65.147 flat angles C4'-P-C4' energy: -56.070 flat angles P-C4'-P energy: -39.615 tors. eta vs tors. theta energy: -34.055 Dist. restrs. and SS energy: 6.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1127.909069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.909069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.651163 (E_RNA) where: Base-Base interactions energy: -777.263 where: short stacking energy: -320.299 Base-Backbone interact. energy: 0.001 local terms energy: -352.389105 where: bonds (distance) C4'-P energy: -60.026 bonds (distance) P-C4' energy: -66.974 flat angles C4'-P-C4' energy: -69.901 flat angles P-C4'-P energy: -52.939 tors. eta vs tors. theta energy: -102.550 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1071.495000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.495000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.373548 (E_RNA) where: Base-Base interactions energy: -724.281 where: short stacking energy: -330.948 Base-Backbone interact. energy: -0.838 local terms energy: -354.254139 where: bonds (distance) C4'-P energy: -63.225 bonds (distance) P-C4' energy: -64.382 flat angles C4'-P-C4' energy: -70.666 flat angles P-C4'-P energy: -57.750 tors. eta vs tors. theta energy: -98.231 Dist. restrs. and SS energy: 7.879 (S_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: 177 Temperature: 1.000000 Total energy: -1023.898542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.898542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.458772 (E_RNA) where: Base-Base interactions energy: -713.226 where: short stacking energy: -302.250 Base-Backbone interact. energy: -1.126 local terms energy: -315.107345 where: bonds (distance) C4'-P energy: -59.137 bonds (distance) P-C4' energy: -60.795 flat angles C4'-P-C4' energy: -68.597 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -91.045 Dist. restrs. and SS energy: 5.560 (S_DIST_RNA) chem. 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: -966.640009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.640009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.063287 (E_RNA) where: Base-Base interactions energy: -646.845 where: short stacking energy: -292.115 Base-Backbone interact. energy: -0.495 local terms energy: -323.723429 where: bonds (distance) C4'-P energy: -62.453 bonds (distance) P-C4' energy: -62.884 flat angles C4'-P-C4' energy: -69.019 flat angles P-C4'-P energy: -44.228 tors. eta vs tors. theta energy: -85.139 Dist. restrs. and SS energy: 4.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -935.398968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.398968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.660238 (E_RNA) where: Base-Base interactions energy: -626.850 where: short stacking energy: -261.840 Base-Backbone interact. energy: -0.463 local terms energy: -314.347328 where: bonds (distance) C4'-P energy: -59.971 bonds (distance) P-C4' energy: -66.356 flat angles C4'-P-C4' energy: -67.212 flat angles P-C4'-P energy: -50.084 tors. eta vs tors. theta energy: -70.724 Dist. restrs. and SS energy: 6.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -877.061387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.061387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.626972 (E_RNA) where: Base-Base interactions energy: -601.293 where: short stacking energy: -244.298 Base-Backbone interact. energy: -1.611 local terms energy: -274.723903 where: bonds (distance) C4'-P energy: -57.607 bonds (distance) P-C4' energy: -53.770 flat angles C4'-P-C4' energy: -56.329 flat angles P-C4'-P energy: -37.986 tors. eta vs tors. theta energy: -69.032 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -827.142078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.142078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.166973 (E_RNA) where: Base-Base interactions energy: -557.219 where: short stacking energy: -223.663 Base-Backbone interact. energy: -1.941 local terms energy: -270.006537 where: bonds (distance) C4'-P energy: -52.132 bonds (distance) P-C4' energy: -61.495 flat angles C4'-P-C4' energy: -55.395 flat angles P-C4'-P energy: -43.035 tors. eta vs tors. theta energy: -57.949 Dist. restrs. and SS energy: 2.025 (S_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: 177 Temperature: 1.250000 Total energy: -826.947745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.947745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.188814 (E_RNA) where: Base-Base interactions energy: -572.435 where: short stacking energy: -243.276 Base-Backbone interact. energy: -1.785 local terms energy: -258.969060 where: bonds (distance) C4'-P energy: -52.202 bonds (distance) P-C4' energy: -58.273 flat angles C4'-P-C4' energy: -49.696 flat angles P-C4'-P energy: -35.910 tors. eta vs tors. theta energy: -62.888 Dist. restrs. and SS energy: 6.241 (S_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: 177 Temperature: 1.300000 Total energy: -805.375703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.375703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.876368 (E_RNA) where: Base-Base interactions energy: -542.809 where: short stacking energy: -238.283 Base-Backbone interact. energy: -1.008 local terms energy: -267.059438 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -61.367 flat angles C4'-P-C4' energy: -56.173 flat angles P-C4'-P energy: -43.683 tors. eta vs tors. theta energy: -66.624 Dist. restrs. and SS energy: 5.501 (S_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: 177 Temperature: 1.350000 Total energy: -719.824538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.824538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.955138 (E_RNA) where: Base-Base interactions energy: -497.599 where: short stacking energy: -204.384 Base-Backbone interact. energy: -1.025 local terms energy: -229.330592 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -65.688 flat angles P-C4'-P energy: -40.852 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 8.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1136.239269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.239269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.389226 (E_RNA) where: Base-Base interactions energy: -789.675 where: short stacking energy: -317.380 Base-Backbone interact. energy: -1.800 local terms energy: -346.913296 where: bonds (distance) C4'-P energy: -63.362 bonds (distance) P-C4' energy: -63.103 flat angles C4'-P-C4' energy: -71.035 flat angles P-C4'-P energy: -48.602 tors. eta vs tors. theta energy: -100.812 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1063.836411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.836411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.228320 (E_RNA) where: Base-Base interactions energy: -727.424 where: short stacking energy: -306.663 Base-Backbone interact. energy: 0.616 local terms energy: -345.421007 where: bonds (distance) C4'-P energy: -69.400 bonds (distance) P-C4' energy: -69.956 flat angles C4'-P-C4' energy: -73.785 flat angles P-C4'-P energy: -49.324 tors. eta vs tors. theta energy: -82.956 Dist. restrs. and SS energy: 8.392 (S_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: 178 Temperature: 1.000000 Total energy: -1012.589081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.589081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.498839 (E_RNA) where: Base-Base interactions energy: -695.617 where: short stacking energy: -312.395 Base-Backbone interact. energy: -0.361 local terms energy: -322.521108 where: bonds (distance) C4'-P energy: -56.468 bonds (distance) P-C4' energy: -58.561 flat angles C4'-P-C4' energy: -76.745 flat angles P-C4'-P energy: -39.302 tors. eta vs tors. theta energy: -91.446 Dist. restrs. and SS energy: 5.910 (S_DIST_RNA) chem. 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: -988.709522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.709522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.596304 (E_RNA) where: Base-Base interactions energy: -691.185 where: short stacking energy: -283.693 Base-Backbone interact. energy: 0.930 local terms energy: -300.341080 where: bonds (distance) C4'-P energy: -58.829 bonds (distance) P-C4' energy: -53.782 flat angles C4'-P-C4' energy: -63.583 flat angles P-C4'-P energy: -47.481 tors. eta vs tors. theta energy: -76.666 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -966.889524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.889524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.826221 (E_RNA) where: Base-Base interactions energy: -671.096 where: short stacking energy: -310.318 Base-Backbone interact. energy: 2.770 local terms energy: -305.500412 where: bonds (distance) C4'-P energy: -53.353 bonds (distance) P-C4' energy: -57.444 flat angles C4'-P-C4' energy: -62.963 flat angles P-C4'-P energy: -46.511 tors. eta vs tors. theta energy: -85.230 Dist. restrs. and SS energy: 6.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -909.370280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.370280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.748005 (E_RNA) where: Base-Base interactions energy: -595.737 where: short stacking energy: -267.488 Base-Backbone interact. energy: -0.676 local terms energy: -313.334835 where: bonds (distance) C4'-P energy: -60.295 bonds (distance) P-C4' energy: -52.110 flat angles C4'-P-C4' energy: -76.477 flat angles P-C4'-P energy: -43.399 tors. eta vs tors. theta energy: -81.054 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -846.595961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.595961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.041540 (E_RNA) where: Base-Base interactions energy: -569.697 where: short stacking energy: -225.514 Base-Backbone interact. energy: -1.141 local terms energy: -276.204059 where: bonds (distance) C4'-P energy: -53.183 bonds (distance) P-C4' energy: -61.154 flat angles C4'-P-C4' energy: -59.314 flat angles P-C4'-P energy: -41.204 tors. eta vs tors. theta energy: -61.348 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -780.124119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.124119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.103161 (E_RNA) where: Base-Base interactions energy: -540.537 where: short stacking energy: -208.388 Base-Backbone interact. energy: -1.615 local terms energy: -243.950293 where: bonds (distance) C4'-P energy: -44.100 bonds (distance) P-C4' energy: -63.155 flat angles C4'-P-C4' energy: -53.486 flat angles P-C4'-P energy: -37.654 tors. eta vs tors. theta energy: -45.555 Dist. restrs. and SS energy: 5.979 (S_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: 178 Temperature: 1.300000 Total energy: -825.985595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.985595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.347767 (E_RNA) where: Base-Base interactions energy: -569.916 where: short stacking energy: -241.051 Base-Backbone interact. energy: 0.816 local terms energy: -258.247740 where: bonds (distance) C4'-P energy: -63.765 bonds (distance) P-C4' energy: -52.797 flat angles C4'-P-C4' energy: -50.608 flat angles P-C4'-P energy: -32.953 tors. eta vs tors. theta energy: -58.126 Dist. restrs. and SS energy: 1.362 (S_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: 178 Temperature: 1.350000 Total energy: -737.321381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.321381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.533645 (E_RNA) where: Base-Base interactions energy: -519.045 where: short stacking energy: -211.932 Base-Backbone interact. energy: -1.782 local terms energy: -218.707016 where: bonds (distance) C4'-P energy: -53.633 bonds (distance) P-C4' energy: -41.785 flat angles C4'-P-C4' energy: -47.265 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1139.131029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.131029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.190896 (E_RNA) where: Base-Base interactions energy: -800.655 where: short stacking energy: -333.542 Base-Backbone interact. energy: -2.021 local terms energy: -338.514862 where: bonds (distance) C4'-P energy: -60.163 bonds (distance) P-C4' energy: -61.512 flat angles C4'-P-C4' energy: -75.110 flat angles P-C4'-P energy: -48.411 tors. eta vs tors. theta energy: -93.319 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1099.122817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.122817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.262315 (E_RNA) where: Base-Base interactions energy: -752.274 where: short stacking energy: -326.683 Base-Backbone interact. energy: -0.358 local terms energy: -356.630224 where: bonds (distance) C4'-P energy: -68.458 bonds (distance) P-C4' energy: -62.041 flat angles C4'-P-C4' energy: -69.143 flat angles P-C4'-P energy: -50.693 tors. eta vs tors. theta energy: -106.295 Dist. restrs. and SS energy: 10.139 (S_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: 179 Temperature: 1.000000 Total energy: -1026.836355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.836355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.180505 (E_RNA) where: Base-Base interactions energy: -703.526 where: short stacking energy: -293.480 Base-Backbone interact. energy: -0.770 local terms energy: -328.884819 where: bonds (distance) C4'-P energy: -65.211 bonds (distance) P-C4' energy: -64.738 flat angles C4'-P-C4' energy: -67.949 flat angles P-C4'-P energy: -47.846 tors. eta vs tors. theta energy: -83.141 Dist. restrs. and SS energy: 6.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -992.446703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.446703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.703285 (E_RNA) where: Base-Base interactions energy: -681.149 where: short stacking energy: -266.020 Base-Backbone interact. energy: -1.578 local terms energy: -315.975971 where: bonds (distance) C4'-P energy: -54.637 bonds (distance) P-C4' energy: -67.234 flat angles C4'-P-C4' energy: -74.273 flat angles P-C4'-P energy: -43.523 tors. eta vs tors. theta energy: -76.309 Dist. restrs. and SS energy: 6.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -967.259311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.259311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.763849 (E_RNA) where: Base-Base interactions energy: -663.392 where: short stacking energy: -280.139 Base-Backbone interact. energy: 0.056 local terms energy: -306.427745 where: bonds (distance) C4'-P energy: -61.820 bonds (distance) P-C4' energy: -56.366 flat angles C4'-P-C4' energy: -59.809 flat angles P-C4'-P energy: -49.345 tors. eta vs tors. theta energy: -79.088 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -865.284193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.284193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.146532 (E_RNA) where: Base-Base interactions energy: -561.825 where: short stacking energy: -240.140 Base-Backbone interact. energy: -0.937 local terms energy: -303.384694 where: bonds (distance) C4'-P energy: -57.144 bonds (distance) P-C4' energy: -67.643 flat angles C4'-P-C4' energy: -72.401 flat angles P-C4'-P energy: -41.737 tors. eta vs tors. theta energy: -64.460 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -861.868107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.868107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.025659 (E_RNA) where: Base-Base interactions energy: -582.736 where: short stacking energy: -246.849 Base-Backbone interact. energy: 0.019 local terms energy: -280.308823 where: bonds (distance) C4'-P energy: -52.582 bonds (distance) P-C4' energy: -65.620 flat angles C4'-P-C4' energy: -51.462 flat angles P-C4'-P energy: -43.861 tors. eta vs tors. theta energy: -66.783 Dist. restrs. and SS energy: 1.158 (S_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: 179 Temperature: 1.250000 Total energy: -836.071365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.071365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.197749 (E_RNA) where: Base-Base interactions energy: -550.909 where: short stacking energy: -249.814 Base-Backbone interact. energy: -0.641 local terms energy: -285.648020 where: bonds (distance) C4'-P energy: -54.790 bonds (distance) P-C4' energy: -57.516 flat angles C4'-P-C4' energy: -59.437 flat angles P-C4'-P energy: -44.300 tors. eta vs tors. theta energy: -69.605 Dist. restrs. and SS energy: 1.126 (S_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: 179 Temperature: 1.300000 Total energy: -753.703387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.703387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.419824 (E_RNA) where: Base-Base interactions energy: -508.611 where: short stacking energy: -223.169 Base-Backbone interact. energy: -0.284 local terms energy: -247.524975 where: bonds (distance) C4'-P energy: -46.202 bonds (distance) P-C4' energy: -58.695 flat angles C4'-P-C4' energy: -56.624 flat angles P-C4'-P energy: -34.032 tors. eta vs tors. theta energy: -51.973 Dist. restrs. and SS energy: 2.716 (S_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: 179 Temperature: 1.350000 Total energy: -729.432128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.432128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.530731 (E_RNA) where: Base-Base interactions energy: -508.895 where: short stacking energy: -213.817 Base-Backbone interact. energy: -1.318 local terms energy: -222.317662 where: bonds (distance) C4'-P energy: -46.998 bonds (distance) P-C4' energy: -58.462 flat angles C4'-P-C4' energy: -50.235 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1154.408325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.408325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.289229 (E_RNA) where: Base-Base interactions energy: -805.193 where: short stacking energy: -331.560 Base-Backbone interact. energy: -1.363 local terms energy: -349.733174 where: bonds (distance) C4'-P energy: -59.142 bonds (distance) P-C4' energy: -69.735 flat angles C4'-P-C4' energy: -73.542 flat angles P-C4'-P energy: -50.573 tors. eta vs tors. theta energy: -96.741 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1082.717798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.717798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.286055 (E_RNA) where: Base-Base interactions energy: -735.921 where: short stacking energy: -324.931 Base-Backbone interact. energy: -1.273 local terms energy: -354.092443 where: bonds (distance) C4'-P energy: -65.505 bonds (distance) P-C4' energy: -68.433 flat angles C4'-P-C4' energy: -74.023 flat angles P-C4'-P energy: -47.653 tors. eta vs tors. theta energy: -98.478 Dist. restrs. and SS energy: 8.568 (S_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: 180 Temperature: 1.000000 Total energy: -1007.517206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.517206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.462121 (E_RNA) where: Base-Base interactions energy: -688.169 where: short stacking energy: -301.238 Base-Backbone interact. energy: -1.197 local terms energy: -324.096316 where: bonds (distance) C4'-P energy: -49.557 bonds (distance) P-C4' energy: -60.296 flat angles C4'-P-C4' energy: -75.368 flat angles P-C4'-P energy: -47.053 tors. eta vs tors. theta energy: -91.823 Dist. restrs. and SS energy: 5.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -969.413696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.413696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.878677 (E_RNA) where: Base-Base interactions energy: -674.574 where: short stacking energy: -281.901 Base-Backbone interact. energy: -0.339 local terms energy: -300.965575 where: bonds (distance) C4'-P energy: -59.499 bonds (distance) P-C4' energy: -56.664 flat angles C4'-P-C4' energy: -69.708 flat angles P-C4'-P energy: -41.310 tors. eta vs tors. theta energy: -73.785 Dist. restrs. and SS energy: 6.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -961.770780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.770780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.108589 (E_RNA) where: Base-Base interactions energy: -656.876 where: short stacking energy: -285.699 Base-Backbone interact. energy: -0.036 local terms energy: -308.196346 where: bonds (distance) C4'-P energy: -52.968 bonds (distance) P-C4' energy: -54.105 flat angles C4'-P-C4' energy: -75.217 flat angles P-C4'-P energy: -48.943 tors. eta vs tors. theta energy: -76.964 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -869.920420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.920420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.312567 (E_RNA) where: Base-Base interactions energy: -588.380 where: short stacking energy: -257.026 Base-Backbone interact. energy: -1.075 local terms energy: -280.858181 where: bonds (distance) C4'-P energy: -56.767 bonds (distance) P-C4' energy: -52.256 flat angles C4'-P-C4' energy: -61.222 flat angles P-C4'-P energy: -41.232 tors. eta vs tors. theta energy: -69.382 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -865.846940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.846940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.119125 (E_RNA) where: Base-Base interactions energy: -580.900 where: short stacking energy: -256.323 Base-Backbone interact. energy: 1.092 local terms energy: -286.311209 where: bonds (distance) C4'-P energy: -50.742 bonds (distance) P-C4' energy: -57.461 flat angles C4'-P-C4' energy: -60.599 flat angles P-C4'-P energy: -38.444 tors. eta vs tors. theta energy: -79.065 Dist. restrs. and SS energy: 0.272 (S_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: 180 Temperature: 1.250000 Total energy: -842.650417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.650417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.595305 (E_RNA) where: Base-Base interactions energy: -575.230 where: short stacking energy: -231.815 Base-Backbone interact. energy: -0.662 local terms energy: -267.703091 where: bonds (distance) C4'-P energy: -45.218 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -61.588 flat angles P-C4'-P energy: -45.148 tors. eta vs tors. theta energy: -70.434 Dist. restrs. and SS energy: 0.945 (S_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: 180 Temperature: 1.300000 Total energy: -804.571340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.571340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.545642 (E_RNA) where: Base-Base interactions energy: -551.751 where: short stacking energy: -213.597 Base-Backbone interact. energy: -1.070 local terms energy: -252.725210 where: bonds (distance) C4'-P energy: -56.644 bonds (distance) P-C4' energy: -47.801 flat angles C4'-P-C4' energy: -60.704 flat angles P-C4'-P energy: -42.633 tors. eta vs tors. theta energy: -44.943 Dist. restrs. and SS energy: 0.974 (S_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: 180 Temperature: 1.350000 Total energy: -735.130944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.130944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.871113 (E_RNA) where: Base-Base interactions energy: -496.166 where: short stacking energy: -197.092 Base-Backbone interact. energy: 1.322 local terms energy: -243.027714 where: bonds (distance) C4'-P energy: -58.424 bonds (distance) P-C4' energy: -54.107 flat angles C4'-P-C4' energy: -49.573 flat angles P-C4'-P energy: -45.193 tors. eta vs tors. theta energy: -35.731 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1155.218817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.218817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.666895 (E_RNA) where: Base-Base interactions energy: -796.502 where: short stacking energy: -326.059 Base-Backbone interact. energy: -0.719 local terms energy: -359.446251 where: bonds (distance) C4'-P energy: -67.396 bonds (distance) P-C4' energy: -68.272 flat angles C4'-P-C4' energy: -73.998 flat angles P-C4'-P energy: -52.256 tors. eta vs tors. theta energy: -97.524 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1094.238016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.238016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.274320 (E_RNA) where: Base-Base interactions energy: -737.871 where: short stacking energy: -330.425 Base-Backbone interact. energy: 0.414 local terms energy: -364.817137 where: bonds (distance) C4'-P energy: -65.916 bonds (distance) P-C4' energy: -64.490 flat angles C4'-P-C4' energy: -76.873 flat angles P-C4'-P energy: -55.414 tors. eta vs tors. theta energy: -102.125 Dist. restrs. and SS energy: 8.036 (S_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: 181 Temperature: 1.000000 Total energy: -1006.428140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.428140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.984906 (E_RNA) where: Base-Base interactions energy: -694.088 where: short stacking energy: -303.583 Base-Backbone interact. energy: 0.048 local terms energy: -318.944582 where: bonds (distance) C4'-P energy: -67.681 bonds (distance) P-C4' energy: -58.166 flat angles C4'-P-C4' energy: -70.200 flat angles P-C4'-P energy: -42.223 tors. eta vs tors. theta energy: -80.674 Dist. restrs. and SS energy: 6.557 (S_DIST_RNA) chem. 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: -983.018362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.018362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.355569 (E_RNA) where: Base-Base interactions energy: -640.843 where: short stacking energy: -276.432 Base-Backbone interact. energy: -0.196 local terms energy: -344.315972 where: bonds (distance) C4'-P energy: -74.246 bonds (distance) P-C4' energy: -63.527 flat angles C4'-P-C4' energy: -71.501 flat angles P-C4'-P energy: -51.503 tors. eta vs tors. theta energy: -83.540 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -938.455055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.455055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.777352 (E_RNA) where: Base-Base interactions energy: -641.586 where: short stacking energy: -286.969 Base-Backbone interact. energy: -0.620 local terms energy: -302.571237 where: bonds (distance) C4'-P energy: -63.834 bonds (distance) P-C4' energy: -53.905 flat angles C4'-P-C4' energy: -65.993 flat angles P-C4'-P energy: -48.501 tors. eta vs tors. theta energy: -70.339 Dist. restrs. and SS energy: 6.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -875.608401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.608401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.190466 (E_RNA) where: Base-Base interactions energy: -576.411 where: short stacking energy: -246.125 Base-Backbone interact. energy: 0.419 local terms energy: -301.198776 where: bonds (distance) C4'-P energy: -63.006 bonds (distance) P-C4' energy: -58.870 flat angles C4'-P-C4' energy: -60.048 flat angles P-C4'-P energy: -43.726 tors. eta vs tors. theta energy: -75.549 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -868.645265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.645265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.777730 (E_RNA) where: Base-Base interactions energy: -601.043 where: short stacking energy: -232.542 Base-Backbone interact. energy: -1.169 local terms energy: -267.565601 where: bonds (distance) C4'-P energy: -53.344 bonds (distance) P-C4' energy: -57.329 flat angles C4'-P-C4' energy: -60.755 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: -62.040 Dist. restrs. and SS energy: 1.132 (S_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: 181 Temperature: 1.250000 Total energy: -852.925689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.925689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.201309 (E_RNA) where: Base-Base interactions energy: -568.963 where: short stacking energy: -215.612 Base-Backbone interact. energy: 1.860 local terms energy: -286.097931 where: bonds (distance) C4'-P energy: -53.568 bonds (distance) P-C4' energy: -59.615 flat angles C4'-P-C4' energy: -63.063 flat angles P-C4'-P energy: -41.845 tors. eta vs tors. theta energy: -68.008 Dist. restrs. and SS energy: 0.276 (S_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: 181 Temperature: 1.300000 Total energy: -793.863377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.863377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.832052 (E_RNA) where: Base-Base interactions energy: -530.113 where: short stacking energy: -229.488 Base-Backbone interact. energy: -0.032 local terms energy: -270.686720 where: bonds (distance) C4'-P energy: -52.475 bonds (distance) P-C4' energy: -56.851 flat angles C4'-P-C4' energy: -63.942 flat angles P-C4'-P energy: -36.975 tors. eta vs tors. theta energy: -60.444 Dist. restrs. and SS energy: 6.969 (S_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: 181 Temperature: 1.350000 Total energy: -754.731105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.731105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.357275 (E_RNA) where: Base-Base interactions energy: -514.072 where: short stacking energy: -216.734 Base-Backbone interact. energy: -0.080 local terms energy: -245.204859 where: bonds (distance) C4'-P energy: -47.954 bonds (distance) P-C4' energy: -58.705 flat angles C4'-P-C4' energy: -53.228 flat angles P-C4'-P energy: -37.111 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 4.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1139.816423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.816423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.252088 (E_RNA) where: Base-Base interactions energy: -786.558 where: short stacking energy: -325.879 Base-Backbone interact. energy: -1.423 local terms energy: -353.270551 where: bonds (distance) C4'-P energy: -65.480 bonds (distance) P-C4' energy: -61.056 flat angles C4'-P-C4' energy: -76.454 flat angles P-C4'-P energy: -52.905 tors. eta vs tors. theta energy: -97.375 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1073.116634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.116634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.526988 (E_RNA) where: Base-Base interactions energy: -737.486 where: short stacking energy: -333.431 Base-Backbone interact. energy: -0.974 local terms energy: -342.066852 where: bonds (distance) C4'-P energy: -58.509 bonds (distance) P-C4' energy: -63.892 flat angles C4'-P-C4' energy: -73.390 flat angles P-C4'-P energy: -46.454 tors. eta vs tors. theta energy: -99.822 Dist. restrs. and SS energy: 7.410 (S_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: 182 Temperature: 1.000000 Total energy: -1027.844363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.844363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.661053 (E_RNA) where: Base-Base interactions energy: -698.074 where: short stacking energy: -303.318 Base-Backbone interact. energy: -1.930 local terms energy: -334.657179 where: bonds (distance) C4'-P energy: -68.806 bonds (distance) P-C4' energy: -61.416 flat angles C4'-P-C4' energy: -65.892 flat angles P-C4'-P energy: -52.312 tors. eta vs tors. theta energy: -86.232 Dist. restrs. and SS energy: 6.817 (S_DIST_RNA) chem. 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: -972.543928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.543928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.156303 (E_RNA) where: Base-Base interactions energy: -649.547 where: short stacking energy: -287.470 Base-Backbone interact. energy: 0.159 local terms energy: -324.767832 where: bonds (distance) C4'-P energy: -56.457 bonds (distance) P-C4' energy: -59.799 flat angles C4'-P-C4' energy: -74.418 flat angles P-C4'-P energy: -49.631 tors. eta vs tors. theta energy: -84.462 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -986.033382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.033382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.525948 (E_RNA) where: Base-Base interactions energy: -676.678 where: short stacking energy: -286.456 Base-Backbone interact. energy: 1.123 local terms energy: -315.970788 where: bonds (distance) C4'-P energy: -56.780 bonds (distance) P-C4' energy: -63.037 flat angles C4'-P-C4' energy: -72.965 flat angles P-C4'-P energy: -45.694 tors. eta vs tors. theta energy: -77.494 Dist. restrs. and SS energy: 5.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -857.827637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.827637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.926673 (E_RNA) where: Base-Base interactions energy: -602.322 where: short stacking energy: -265.690 Base-Backbone interact. energy: -0.701 local terms energy: -257.903800 where: bonds (distance) C4'-P energy: -49.206 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -62.173 flat angles P-C4'-P energy: -39.601 tors. eta vs tors. theta energy: -63.062 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -862.262057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.262057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.938500 (E_RNA) where: Base-Base interactions energy: -591.335 where: short stacking energy: -243.822 Base-Backbone interact. energy: -0.642 local terms energy: -275.961111 where: bonds (distance) C4'-P energy: -49.464 bonds (distance) P-C4' energy: -62.454 flat angles C4'-P-C4' energy: -68.078 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -61.257 Dist. restrs. and SS energy: 5.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -857.752607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.752607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.399422 (E_RNA) where: Base-Base interactions energy: -588.061 where: short stacking energy: -239.859 Base-Backbone interact. energy: -0.856 local terms energy: -269.482094 where: bonds (distance) C4'-P energy: -45.030 bonds (distance) P-C4' energy: -63.371 flat angles C4'-P-C4' energy: -58.394 flat angles P-C4'-P energy: -39.150 tors. eta vs tors. theta energy: -63.537 Dist. restrs. and SS energy: 0.647 (S_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: 182 Temperature: 1.300000 Total energy: -795.342807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.342807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.227314 (E_RNA) where: Base-Base interactions energy: -531.844 where: short stacking energy: -225.251 Base-Backbone interact. energy: 3.270 local terms energy: -268.653450 where: bonds (distance) C4'-P energy: -59.374 bonds (distance) P-C4' energy: -59.708 flat angles C4'-P-C4' energy: -52.994 flat angles P-C4'-P energy: -35.925 tors. eta vs tors. theta energy: -60.653 Dist. restrs. and SS energy: 1.885 (S_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: 182 Temperature: 1.350000 Total energy: -771.665567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.665567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.644923 (E_RNA) where: Base-Base interactions energy: -519.346 where: short stacking energy: -214.062 Base-Backbone interact. energy: -0.823 local terms energy: -253.475685 where: bonds (distance) C4'-P energy: -54.572 bonds (distance) P-C4' energy: -54.535 flat angles C4'-P-C4' energy: -57.771 flat angles P-C4'-P energy: -34.655 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1141.189963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.189963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.110289 (E_RNA) where: Base-Base interactions energy: -801.475 where: short stacking energy: -333.581 Base-Backbone interact. energy: -0.941 local terms energy: -340.695100 where: bonds (distance) C4'-P energy: -55.943 bonds (distance) P-C4' energy: -70.045 flat angles C4'-P-C4' energy: -67.565 flat angles P-C4'-P energy: -47.041 tors. eta vs tors. theta energy: -100.102 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1065.949791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.949791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.518094 (E_RNA) where: Base-Base interactions energy: -740.880 where: short stacking energy: -318.360 Base-Backbone interact. energy: -0.374 local terms energy: -333.263972 where: bonds (distance) C4'-P energy: -57.017 bonds (distance) P-C4' energy: -69.425 flat angles C4'-P-C4' energy: -64.473 flat angles P-C4'-P energy: -48.399 tors. eta vs tors. theta energy: -93.950 Dist. restrs. and SS energy: 8.568 (S_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: 183 Temperature: 1.000000 Total energy: -1003.948989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.948989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.604003 (E_RNA) where: Base-Base interactions energy: -676.458 where: short stacking energy: -299.454 Base-Backbone interact. energy: -1.029 local terms energy: -332.116535 where: bonds (distance) C4'-P energy: -60.229 bonds (distance) P-C4' energy: -69.670 flat angles C4'-P-C4' energy: -68.718 flat angles P-C4'-P energy: -47.483 tors. eta vs tors. theta energy: -86.016 Dist. restrs. and SS energy: 5.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -992.790195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.790195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.007115 (E_RNA) where: Base-Base interactions energy: -669.467 where: short stacking energy: -288.377 Base-Backbone interact. energy: -0.666 local terms energy: -323.874205 where: bonds (distance) C4'-P energy: -50.668 bonds (distance) P-C4' energy: -64.166 flat angles C4'-P-C4' energy: -68.061 flat angles P-C4'-P energy: -52.630 tors. eta vs tors. theta energy: -88.349 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -932.058969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.058969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.273178 (E_RNA) where: Base-Base interactions energy: -659.938 where: short stacking energy: -274.014 Base-Backbone interact. energy: -1.102 local terms energy: -277.233833 where: bonds (distance) C4'-P energy: -55.041 bonds (distance) P-C4' energy: -53.552 flat angles C4'-P-C4' energy: -45.581 flat angles P-C4'-P energy: -37.894 tors. eta vs tors. theta energy: -85.167 Dist. restrs. and SS energy: 6.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -907.258659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.258659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.321534 (E_RNA) where: Base-Base interactions energy: -659.605 where: short stacking energy: -275.449 Base-Backbone interact. energy: -0.220 local terms energy: -249.495970 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -61.890 flat angles C4'-P-C4' energy: -57.193 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -64.405 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -851.024675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.024675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.612489 (E_RNA) where: Base-Base interactions energy: -580.744 where: short stacking energy: -258.084 Base-Backbone interact. energy: -0.189 local terms energy: -270.679563 where: bonds (distance) C4'-P energy: -53.234 bonds (distance) P-C4' energy: -56.239 flat angles C4'-P-C4' energy: -70.301 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -62.331 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -863.454105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.454105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.062830 (E_RNA) where: Base-Base interactions energy: -599.320 where: short stacking energy: -251.541 Base-Backbone interact. energy: -0.080 local terms energy: -265.663555 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -51.026 flat angles C4'-P-C4' energy: -62.701 flat angles P-C4'-P energy: -42.439 tors. eta vs tors. theta energy: -65.802 Dist. restrs. and SS energy: 1.609 (S_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: 183 Temperature: 1.300000 Total energy: -813.430484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.430484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.826194 (E_RNA) where: Base-Base interactions energy: -558.435 where: short stacking energy: -257.990 Base-Backbone interact. energy: -1.045 local terms energy: -256.345637 where: bonds (distance) C4'-P energy: -45.775 bonds (distance) P-C4' energy: -50.669 flat angles C4'-P-C4' energy: -65.822 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -65.893 Dist. restrs. and SS energy: 2.396 (S_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: 183 Temperature: 1.350000 Total energy: -730.062999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.062999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.842499 (E_RNA) where: Base-Base interactions energy: -493.272 where: short stacking energy: -210.426 Base-Backbone interact. energy: 1.288 local terms energy: -241.857895 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -52.843 flat angles C4'-P-C4' energy: -58.723 flat angles P-C4'-P energy: -42.664 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1142.875452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.875452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.803160 (E_RNA) where: Base-Base interactions energy: -794.693 where: short stacking energy: -330.439 Base-Backbone interact. energy: -0.800 local terms energy: -349.310620 where: bonds (distance) C4'-P energy: -67.473 bonds (distance) P-C4' energy: -62.933 flat angles C4'-P-C4' energy: -71.303 flat angles P-C4'-P energy: -51.923 tors. eta vs tors. theta energy: -95.678 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1080.094060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.094060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.748246 (E_RNA) where: Base-Base interactions energy: -755.996 where: short stacking energy: -335.503 Base-Backbone interact. energy: 0.483 local terms energy: -332.234807 where: bonds (distance) C4'-P energy: -59.441 bonds (distance) P-C4' energy: -66.553 flat angles C4'-P-C4' energy: -66.079 flat angles P-C4'-P energy: -40.238 tors. eta vs tors. theta energy: -99.923 Dist. restrs. and SS energy: 7.654 (S_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: 184 Temperature: 1.000000 Total energy: -1012.674667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.674667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.125561 (E_RNA) where: Base-Base interactions energy: -688.373 where: short stacking energy: -283.637 Base-Backbone interact. energy: -0.196 local terms energy: -331.556750 where: bonds (distance) C4'-P energy: -66.277 bonds (distance) P-C4' energy: -64.691 flat angles C4'-P-C4' energy: -74.387 flat angles P-C4'-P energy: -48.196 tors. eta vs tors. theta energy: -78.006 Dist. restrs. and SS energy: 7.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -993.480477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.480477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.399674 (E_RNA) where: Base-Base interactions energy: -676.519 where: short stacking energy: -299.747 Base-Backbone interact. energy: -0.239 local terms energy: -318.642382 where: bonds (distance) C4'-P energy: -60.463 bonds (distance) P-C4' energy: -54.314 flat angles C4'-P-C4' energy: -62.489 flat angles P-C4'-P energy: -51.576 tors. eta vs tors. theta energy: -89.800 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -958.956593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.956593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.532521 (E_RNA) where: Base-Base interactions energy: -626.326 where: short stacking energy: -279.215 Base-Backbone interact. energy: -0.630 local terms energy: -337.577175 where: bonds (distance) C4'-P energy: -59.642 bonds (distance) P-C4' energy: -69.829 flat angles C4'-P-C4' energy: -77.101 flat angles P-C4'-P energy: -46.165 tors. eta vs tors. theta energy: -84.840 Dist. restrs. and SS energy: 5.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -905.840026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.840026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.808680 (E_RNA) where: Base-Base interactions energy: -624.212 where: short stacking energy: -282.573 Base-Backbone interact. energy: -1.191 local terms energy: -281.405361 where: bonds (distance) C4'-P energy: -60.326 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -64.802 flat angles P-C4'-P energy: -38.584 tors. eta vs tors. theta energy: -76.047 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -860.946887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.946887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.359430 (E_RNA) where: Base-Base interactions energy: -580.459 where: short stacking energy: -249.987 Base-Backbone interact. energy: -0.486 local terms energy: -280.414407 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -57.625 flat angles C4'-P-C4' energy: -59.452 flat angles P-C4'-P energy: -49.859 tors. eta vs tors. theta energy: -67.073 Dist. restrs. and SS energy: 0.413 (S_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: 184 Temperature: 1.250000 Total energy: -867.602577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.602577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.157394 (E_RNA) where: Base-Base interactions energy: -598.197 where: short stacking energy: -248.523 Base-Backbone interact. energy: -0.481 local terms energy: -271.479645 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -54.422 flat angles C4'-P-C4' energy: -61.876 flat angles P-C4'-P energy: -40.918 tors. eta vs tors. theta energy: -68.412 Dist. restrs. and SS energy: 2.555 (S_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: 184 Temperature: 1.300000 Total energy: -814.200888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.200888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.244612 (E_RNA) where: Base-Base interactions energy: -565.600 where: short stacking energy: -243.074 Base-Backbone interact. energy: -0.807 local terms energy: -252.837474 where: bonds (distance) C4'-P energy: -48.082 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -59.970 flat angles P-C4'-P energy: -44.304 tors. eta vs tors. theta energy: -56.527 Dist. restrs. and SS energy: 5.044 (S_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: 184 Temperature: 1.350000 Total energy: -696.984154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.984154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.598339 (E_RNA) where: Base-Base interactions energy: -477.471 where: short stacking energy: -187.628 Base-Backbone interact. energy: 0.037 local terms energy: -224.164476 where: bonds (distance) C4'-P energy: -51.435 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -40.528 flat angles P-C4'-P energy: -44.023 tors. eta vs tors. theta energy: -43.460 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1140.213742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.213742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.049447 (E_RNA) where: Base-Base interactions energy: -797.754 where: short stacking energy: -330.358 Base-Backbone interact. energy: -1.402 local terms energy: -342.894129 where: bonds (distance) C4'-P energy: -61.665 bonds (distance) P-C4' energy: -65.818 flat angles C4'-P-C4' energy: -70.198 flat angles P-C4'-P energy: -49.964 tors. eta vs tors. theta energy: -95.249 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1097.558201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.558201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.863386 (E_RNA) where: Base-Base interactions energy: -745.097 where: short stacking energy: -323.294 Base-Backbone interact. energy: -0.364 local terms energy: -360.402384 where: bonds (distance) C4'-P energy: -58.291 bonds (distance) P-C4' energy: -66.771 flat angles C4'-P-C4' energy: -75.223 flat angles P-C4'-P energy: -59.111 tors. eta vs tors. theta energy: -101.007 Dist. restrs. and SS energy: 8.305 (S_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: 185 Temperature: 1.000000 Total energy: -1023.298546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.298546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.361849 (E_RNA) where: Base-Base interactions energy: -710.643 where: short stacking energy: -306.138 Base-Backbone interact. energy: -0.694 local terms energy: -317.025090 where: bonds (distance) C4'-P energy: -52.423 bonds (distance) P-C4' energy: -55.057 flat angles C4'-P-C4' energy: -69.926 flat angles P-C4'-P energy: -50.211 tors. eta vs tors. theta energy: -89.408 Dist. restrs. and SS energy: 5.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -995.632117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.632117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.679948 (E_RNA) where: Base-Base interactions energy: -681.866 where: short stacking energy: -302.836 Base-Backbone interact. energy: 2.973 local terms energy: -323.786695 where: bonds (distance) C4'-P energy: -60.385 bonds (distance) P-C4' energy: -64.930 flat angles C4'-P-C4' energy: -64.000 flat angles P-C4'-P energy: -48.881 tors. eta vs tors. theta energy: -85.591 Dist. restrs. and SS energy: 7.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -943.887399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.887399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.805933 (E_RNA) where: Base-Base interactions energy: -651.653 where: short stacking energy: -274.229 Base-Backbone interact. energy: -1.410 local terms energy: -292.742753 where: bonds (distance) C4'-P energy: -52.167 bonds (distance) P-C4' energy: -69.478 flat angles C4'-P-C4' energy: -61.388 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: -72.592 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -885.037928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.037928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.504726 (E_RNA) where: Base-Base interactions energy: -596.867 where: short stacking energy: -274.579 Base-Backbone interact. energy: -0.573 local terms energy: -288.064317 where: bonds (distance) C4'-P energy: -53.893 bonds (distance) P-C4' energy: -56.223 flat angles C4'-P-C4' energy: -66.279 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -79.350 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -874.130063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.130063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.003324 (E_RNA) where: Base-Base interactions energy: -576.537 where: short stacking energy: -248.502 Base-Backbone interact. energy: -1.336 local terms energy: -297.130159 where: bonds (distance) C4'-P energy: -61.660 bonds (distance) P-C4' energy: -49.742 flat angles C4'-P-C4' energy: -65.640 flat angles P-C4'-P energy: -43.118 tors. eta vs tors. theta energy: -76.970 Dist. restrs. and SS energy: 0.873 (S_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: 185 Temperature: 1.250000 Total energy: -796.466971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.466971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.535964 (E_RNA) where: Base-Base interactions energy: -529.707 where: short stacking energy: -233.273 Base-Backbone interact. energy: -0.663 local terms energy: -270.166527 where: bonds (distance) C4'-P energy: -52.981 bonds (distance) P-C4' energy: -57.667 flat angles C4'-P-C4' energy: -58.147 flat angles P-C4'-P energy: -36.605 tors. eta vs tors. theta energy: -64.766 Dist. restrs. and SS energy: 4.069 (S_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: 185 Temperature: 1.300000 Total energy: -847.229693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.229693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.524559 (E_RNA) where: Base-Base interactions energy: -587.539 where: short stacking energy: -246.016 Base-Backbone interact. energy: 1.063 local terms energy: -263.048862 where: bonds (distance) C4'-P energy: -53.949 bonds (distance) P-C4' energy: -50.199 flat angles C4'-P-C4' energy: -58.633 flat angles P-C4'-P energy: -39.332 tors. eta vs tors. theta energy: -60.936 Dist. restrs. and SS energy: 2.295 (S_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: 185 Temperature: 1.350000 Total energy: -717.929468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.929468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.960000 (E_RNA) where: Base-Base interactions energy: -486.538 where: short stacking energy: -200.687 Base-Backbone interact. energy: -2.336 local terms energy: -231.085946 where: bonds (distance) C4'-P energy: -43.593 bonds (distance) P-C4' energy: -53.025 flat angles C4'-P-C4' energy: -48.378 flat angles P-C4'-P energy: -42.724 tors. eta vs tors. theta energy: -43.366 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1149.250446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.250446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.053077 (E_RNA) where: Base-Base interactions energy: -807.718 where: short stacking energy: -331.545 Base-Backbone interact. energy: -1.324 local terms energy: -342.011016 where: bonds (distance) C4'-P energy: -57.605 bonds (distance) P-C4' energy: -63.929 flat angles C4'-P-C4' energy: -76.385 flat angles P-C4'-P energy: -51.562 tors. eta vs tors. theta energy: -92.529 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1092.483339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.483339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.619584 (E_RNA) where: Base-Base interactions energy: -744.128 where: short stacking energy: -323.516 Base-Backbone interact. energy: -2.241 local terms energy: -354.250776 where: bonds (distance) C4'-P energy: -68.682 bonds (distance) P-C4' energy: -68.285 flat angles C4'-P-C4' energy: -66.874 flat angles P-C4'-P energy: -55.648 tors. eta vs tors. theta energy: -94.762 Dist. restrs. and SS energy: 8.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1029.835269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.835269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.993925 (E_RNA) where: Base-Base interactions energy: -707.107 where: short stacking energy: -313.166 Base-Backbone interact. energy: -0.456 local terms energy: -327.430362 where: bonds (distance) C4'-P energy: -61.148 bonds (distance) P-C4' energy: -53.555 flat angles C4'-P-C4' energy: -65.368 flat angles P-C4'-P energy: -50.537 tors. eta vs tors. theta energy: -96.823 Dist. restrs. and SS energy: 5.159 (S_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: 186 Temperature: 1.050000 Total energy: -997.738235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.738235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.094251 (E_RNA) where: Base-Base interactions energy: -665.865 where: short stacking energy: -284.792 Base-Backbone interact. energy: -0.808 local terms energy: -337.421192 where: bonds (distance) C4'-P energy: -61.151 bonds (distance) P-C4' energy: -64.809 flat angles C4'-P-C4' energy: -69.582 flat angles P-C4'-P energy: -51.208 tors. eta vs tors. theta energy: -90.671 Dist. restrs. and SS energy: 6.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -947.295416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.295416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.029961 (E_RNA) where: Base-Base interactions energy: -637.056 where: short stacking energy: -268.070 Base-Backbone interact. energy: -0.185 local terms energy: -311.789209 where: bonds (distance) C4'-P energy: -65.396 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -70.253 flat angles P-C4'-P energy: -46.982 tors. eta vs tors. theta energy: -82.346 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -899.965099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.965099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.250138 (E_RNA) where: Base-Base interactions energy: -607.298 where: short stacking energy: -244.322 Base-Backbone interact. energy: 1.392 local terms energy: -294.344824 where: bonds (distance) C4'-P energy: -61.643 bonds (distance) P-C4' energy: -63.609 flat angles C4'-P-C4' energy: -63.711 flat angles P-C4'-P energy: -48.786 tors. eta vs tors. theta energy: -56.596 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -872.069796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.069796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.616403 (E_RNA) where: Base-Base interactions energy: -591.618 where: short stacking energy: -260.294 Base-Backbone interact. energy: -0.409 local terms energy: -281.589387 where: bonds (distance) C4'-P energy: -51.062 bonds (distance) P-C4' energy: -55.302 flat angles C4'-P-C4' energy: -70.079 flat angles P-C4'-P energy: -38.366 tors. eta vs tors. theta energy: -66.780 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -790.051331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.051331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.982141 (E_RNA) where: Base-Base interactions energy: -539.674 where: short stacking energy: -223.888 Base-Backbone interact. energy: -0.615 local terms energy: -253.693372 where: bonds (distance) C4'-P energy: -49.711 bonds (distance) P-C4' energy: -55.335 flat angles C4'-P-C4' energy: -54.473 flat angles P-C4'-P energy: -47.014 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 3.931 (S_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: 186 Temperature: 1.300000 Total energy: -830.468152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.468152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.472670 (E_RNA) where: Base-Base interactions energy: -585.360 where: short stacking energy: -229.112 Base-Backbone interact. energy: 2.963 local terms energy: -250.076268 where: bonds (distance) C4'-P energy: -57.482 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -48.926 flat angles P-C4'-P energy: -48.781 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 2.005 (S_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: 186 Temperature: 1.350000 Total energy: -711.265369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.265369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.292560 (E_RNA) where: Base-Base interactions energy: -498.892 where: short stacking energy: -196.938 Base-Backbone interact. energy: -0.876 local terms energy: -216.524258 where: bonds (distance) C4'-P energy: -51.581 bonds (distance) P-C4' energy: -45.112 flat angles C4'-P-C4' energy: -46.870 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1146.726646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.726646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.257948 (E_RNA) where: Base-Base interactions energy: -789.850 where: short stacking energy: -327.117 Base-Backbone interact. energy: 1.086 local terms energy: -359.493927 where: bonds (distance) C4'-P energy: -63.646 bonds (distance) P-C4' energy: -70.314 flat angles C4'-P-C4' energy: -68.872 flat angles P-C4'-P energy: -59.389 tors. eta vs tors. theta energy: -97.272 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1096.630420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.630420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.805860 (E_RNA) where: Base-Base interactions energy: -754.560 where: short stacking energy: -340.880 Base-Backbone interact. energy: -0.383 local terms energy: -349.863670 where: bonds (distance) C4'-P energy: -60.805 bonds (distance) P-C4' energy: -67.518 flat angles C4'-P-C4' energy: -77.312 flat angles P-C4'-P energy: -41.184 tors. eta vs tors. theta energy: -103.045 Dist. restrs. and SS energy: 8.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1026.558011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.558011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.893012 (E_RNA) where: Base-Base interactions energy: -692.525 where: short stacking energy: -284.391 Base-Backbone interact. energy: -0.662 local terms energy: -338.705609 where: bonds (distance) C4'-P energy: -61.298 bonds (distance) P-C4' energy: -66.732 flat angles C4'-P-C4' energy: -69.510 flat angles P-C4'-P energy: -53.658 tors. eta vs tors. theta energy: -87.508 Dist. restrs. and SS energy: 5.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -970.866974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.866974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.349668 (E_RNA) where: Base-Base interactions energy: -654.505 where: short stacking energy: -280.925 Base-Backbone interact. energy: 0.117 local terms energy: -317.961683 where: bonds (distance) C4'-P energy: -64.509 bonds (distance) P-C4' energy: -54.093 flat angles C4'-P-C4' energy: -66.745 flat angles P-C4'-P energy: -51.125 tors. eta vs tors. theta energy: -81.489 Dist. restrs. and SS energy: 1.483 (S_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: 187 Temperature: 1.100000 Total energy: -947.561614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.561614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.690402 (E_RNA) where: Base-Base interactions energy: -647.490 where: short stacking energy: -257.503 Base-Backbone interact. energy: -0.775 local terms energy: -305.425597 where: bonds (distance) C4'-P energy: -62.991 bonds (distance) P-C4' energy: -63.182 flat angles C4'-P-C4' energy: -64.608 flat angles P-C4'-P energy: -45.788 tors. eta vs tors. theta energy: -68.857 Dist. restrs. and SS energy: 6.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -915.436927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.436927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.643307 (E_RNA) where: Base-Base interactions energy: -628.975 where: short stacking energy: -263.048 Base-Backbone interact. energy: -0.007 local terms energy: -286.661302 where: bonds (distance) C4'-P energy: -51.488 bonds (distance) P-C4' energy: -63.062 flat angles C4'-P-C4' energy: -55.147 flat angles P-C4'-P energy: -40.873 tors. eta vs tors. theta energy: -76.091 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -892.816230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.816230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.438223 (E_RNA) where: Base-Base interactions energy: -597.675 where: short stacking energy: -259.061 Base-Backbone interact. energy: 4.129 local terms energy: -300.891786 where: bonds (distance) C4'-P energy: -59.816 bonds (distance) P-C4' energy: -62.467 flat angles C4'-P-C4' energy: -64.951 flat angles P-C4'-P energy: -37.996 tors. eta vs tors. theta energy: -75.661 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -816.206727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.206727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.567417 (E_RNA) where: Base-Base interactions energy: -543.544 where: short stacking energy: -227.369 Base-Backbone interact. energy: -0.720 local terms energy: -274.304157 where: bonds (distance) C4'-P energy: -62.432 bonds (distance) P-C4' energy: -62.410 flat angles C4'-P-C4' energy: -52.117 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -61.812 Dist. restrs. and SS energy: 2.361 (S_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: 187 Temperature: 1.300000 Total energy: -781.022581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.022581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.551012 (E_RNA) where: Base-Base interactions energy: -549.462 where: short stacking energy: -226.295 Base-Backbone interact. energy: -0.808 local terms energy: -235.281633 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -60.021 flat angles C4'-P-C4' energy: -53.519 flat angles P-C4'-P energy: -35.349 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 4.528 (S_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: 187 Temperature: 1.350000 Total energy: -707.765926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.765926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.777559 (E_RNA) where: Base-Base interactions energy: -494.025 where: short stacking energy: -190.515 Base-Backbone interact. energy: -1.615 local terms energy: -218.137784 where: bonds (distance) C4'-P energy: -52.757 bonds (distance) P-C4' energy: -51.246 flat angles C4'-P-C4' energy: -46.626 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -42.806 Dist. restrs. and SS energy: 6.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1164.388396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.388396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.225297 (E_RNA) where: Base-Base interactions energy: -809.632 where: short stacking energy: -338.554 Base-Backbone interact. energy: -1.097 local terms energy: -355.496843 where: bonds (distance) C4'-P energy: -66.191 bonds (distance) P-C4' energy: -65.282 flat angles C4'-P-C4' energy: -75.182 flat angles P-C4'-P energy: -49.202 tors. eta vs tors. theta energy: -99.640 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1090.271731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.271731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.892918 (E_RNA) where: Base-Base interactions energy: -744.200 where: short stacking energy: -318.666 Base-Backbone interact. energy: -2.409 local terms energy: -351.283197 where: bonds (distance) C4'-P energy: -65.761 bonds (distance) P-C4' energy: -70.312 flat angles C4'-P-C4' energy: -73.344 flat angles P-C4'-P energy: -47.967 tors. eta vs tors. theta energy: -93.899 Dist. restrs. and SS energy: 7.621 (S_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: 188 Temperature: 1.000000 Total energy: -988.162375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.162375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.722408 (E_RNA) where: Base-Base interactions energy: -661.580 where: short stacking energy: -283.542 Base-Backbone interact. energy: -0.910 local terms energy: -332.232449 where: bonds (distance) C4'-P energy: -58.907 bonds (distance) P-C4' energy: -66.121 flat angles C4'-P-C4' energy: -73.779 flat angles P-C4'-P energy: -48.548 tors. eta vs tors. theta energy: -84.878 Dist. restrs. and SS energy: 6.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1012.631247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.631247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.344168 (E_RNA) where: Base-Base interactions energy: -686.960 where: short stacking energy: -314.936 Base-Backbone interact. energy: 1.486 local terms energy: -328.870245 where: bonds (distance) C4'-P energy: -63.943 bonds (distance) P-C4' energy: -58.542 flat angles C4'-P-C4' energy: -64.530 flat angles P-C4'-P energy: -49.935 tors. eta vs tors. theta energy: -91.921 Dist. restrs. and SS energy: 1.713 (S_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: 188 Temperature: 1.100000 Total energy: -940.140169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.140169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.331917 (E_RNA) where: Base-Base interactions energy: -644.813 where: short stacking energy: -262.098 Base-Backbone interact. energy: 0.225 local terms energy: -302.743364 where: bonds (distance) C4'-P energy: -60.043 bonds (distance) P-C4' energy: -60.667 flat angles C4'-P-C4' energy: -59.040 flat angles P-C4'-P energy: -46.794 tors. eta vs tors. theta energy: -76.201 Dist. restrs. and SS energy: 7.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -921.159705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.159705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.595447 (E_RNA) where: Base-Base interactions energy: -642.874 where: short stacking energy: -264.150 Base-Backbone interact. energy: -1.531 local terms energy: -277.189614 where: bonds (distance) C4'-P energy: -44.737 bonds (distance) P-C4' energy: -63.955 flat angles C4'-P-C4' energy: -63.325 flat angles P-C4'-P energy: -40.557 tors. eta vs tors. theta energy: -64.615 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -898.990341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.990341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.064691 (E_RNA) where: Base-Base interactions energy: -616.067 where: short stacking energy: -273.733 Base-Backbone interact. energy: -0.475 local terms energy: -284.522491 where: bonds (distance) C4'-P energy: -51.028 bonds (distance) P-C4' energy: -58.582 flat angles C4'-P-C4' energy: -66.746 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -74.487 Dist. restrs. and SS energy: 2.074 (S_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: -821.676919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.676919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.645943 (E_RNA) where: Base-Base interactions energy: -564.083 where: short stacking energy: -251.741 Base-Backbone interact. energy: 0.113 local terms energy: -259.675731 where: bonds (distance) C4'-P energy: -38.563 bonds (distance) P-C4' energy: -58.849 flat angles C4'-P-C4' energy: -60.509 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -65.386 Dist. restrs. and SS energy: 1.969 (S_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: 188 Temperature: 1.300000 Total energy: -766.257479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.257479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.073677 (E_RNA) where: Base-Base interactions energy: -527.188 where: short stacking energy: -215.665 Base-Backbone interact. energy: -1.377 local terms energy: -238.508933 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -57.193 flat angles P-C4'-P energy: -45.505 tors. eta vs tors. theta energy: -46.530 Dist. restrs. and SS energy: 0.816 (S_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: 188 Temperature: 1.350000 Total energy: -696.968945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.968945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.216284 (E_RNA) where: Base-Base interactions energy: -479.164 where: short stacking energy: -194.721 Base-Backbone interact. energy: -1.611 local terms energy: -219.441114 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -58.892 flat angles C4'-P-C4' energy: -40.896 flat angles P-C4'-P energy: -38.269 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1158.262049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.262049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.797701 (E_RNA) where: Base-Base interactions energy: -800.681 where: short stacking energy: -341.698 Base-Backbone interact. energy: -0.460 local terms energy: -358.656015 where: bonds (distance) C4'-P energy: -61.639 bonds (distance) P-C4' energy: -72.293 flat angles C4'-P-C4' energy: -75.290 flat angles P-C4'-P energy: -50.099 tors. eta vs tors. theta energy: -99.335 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1073.687887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.687887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.670852 (E_RNA) where: Base-Base interactions energy: -738.658 where: short stacking energy: -311.728 Base-Backbone interact. energy: -1.710 local terms energy: -341.302106 where: bonds (distance) C4'-P energy: -63.157 bonds (distance) P-C4' energy: -56.918 flat angles C4'-P-C4' energy: -76.606 flat angles P-C4'-P energy: -46.141 tors. eta vs tors. theta energy: -98.480 Dist. restrs. and SS energy: 7.983 (S_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: 189 Temperature: 1.000000 Total energy: -1012.740532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.740532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.381225 (E_RNA) where: Base-Base interactions energy: -695.387 where: short stacking energy: -299.889 Base-Backbone interact. energy: -0.655 local terms energy: -323.338815 where: bonds (distance) C4'-P energy: -59.465 bonds (distance) P-C4' energy: -58.950 flat angles C4'-P-C4' energy: -70.620 flat angles P-C4'-P energy: -52.506 tors. eta vs tors. theta energy: -81.798 Dist. restrs. and SS energy: 6.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -985.260755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.260755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.257876 (E_RNA) where: Base-Base interactions energy: -660.544 where: short stacking energy: -283.893 Base-Backbone interact. energy: -0.271 local terms energy: -326.442602 where: bonds (distance) C4'-P energy: -53.431 bonds (distance) P-C4' energy: -62.088 flat angles C4'-P-C4' energy: -73.428 flat angles P-C4'-P energy: -50.072 tors. eta vs tors. theta energy: -87.424 Dist. restrs. and SS energy: 1.997 (S_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: 189 Temperature: 1.100000 Total energy: -960.899402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.899402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.856847 (E_RNA) where: Base-Base interactions energy: -671.280 where: short stacking energy: -272.561 Base-Backbone interact. energy: -0.290 local terms energy: -296.286485 where: bonds (distance) C4'-P energy: -56.984 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -70.029 flat angles P-C4'-P energy: -40.779 tors. eta vs tors. theta energy: -81.765 Dist. restrs. and SS energy: 6.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -894.181222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.181222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.819104 (E_RNA) where: Base-Base interactions energy: -593.129 where: short stacking energy: -245.617 Base-Backbone interact. energy: -0.559 local terms energy: -303.130386 where: bonds (distance) C4'-P energy: -56.761 bonds (distance) P-C4' energy: -64.330 flat angles C4'-P-C4' energy: -65.583 flat angles P-C4'-P energy: -49.639 tors. eta vs tors. theta energy: -66.817 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -861.980418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.980418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.949445 (E_RNA) where: Base-Base interactions energy: -594.561 where: short stacking energy: -257.198 Base-Backbone interact. energy: -0.753 local terms energy: -267.635003 where: bonds (distance) C4'-P energy: -49.209 bonds (distance) P-C4' energy: -47.863 flat angles C4'-P-C4' energy: -59.415 flat angles P-C4'-P energy: -42.447 tors. eta vs tors. theta energy: -68.701 Dist. restrs. and SS energy: 0.969 (S_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: -826.261038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.261038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.333573 (E_RNA) where: Base-Base interactions energy: -561.584 where: short stacking energy: -237.476 Base-Backbone interact. energy: -1.166 local terms energy: -265.583594 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -47.433 flat angles C4'-P-C4' energy: -65.056 flat angles P-C4'-P energy: -45.184 tors. eta vs tors. theta energy: -63.378 Dist. restrs. and SS energy: 2.073 (S_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: 189 Temperature: 1.300000 Total energy: -718.621663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.621663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.172966 (E_RNA) where: Base-Base interactions energy: -482.338 where: short stacking energy: -196.032 Base-Backbone interact. energy: 0.207 local terms energy: -246.042135 where: bonds (distance) C4'-P energy: -56.378 bonds (distance) P-C4' energy: -55.894 flat angles C4'-P-C4' energy: -56.272 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -44.192 Dist. restrs. and SS energy: 9.551 (S_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: 189 Temperature: 1.350000 Total energy: -695.155754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.155754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.127895 (E_RNA) where: Base-Base interactions energy: -471.763 where: short stacking energy: -189.762 Base-Backbone interact. energy: -1.471 local terms energy: -228.894087 where: bonds (distance) C4'-P energy: -55.739 bonds (distance) P-C4' energy: -35.653 flat angles C4'-P-C4' energy: -60.476 flat angles P-C4'-P energy: -37.082 tors. eta vs tors. theta energy: -39.944 Dist. restrs. and SS energy: 6.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1152.149618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.149618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.176412 (E_RNA) where: Base-Base interactions energy: -800.402 where: short stacking energy: -331.840 Base-Backbone interact. energy: 0.456 local terms energy: -354.230077 where: bonds (distance) C4'-P energy: -71.412 bonds (distance) P-C4' energy: -62.540 flat angles C4'-P-C4' energy: -73.655 flat angles P-C4'-P energy: -53.589 tors. eta vs tors. theta energy: -93.035 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1099.489926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.489926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.418735 (E_RNA) where: Base-Base interactions energy: -742.064 where: short stacking energy: -328.825 Base-Backbone interact. energy: -2.653 local terms energy: -361.701639 where: bonds (distance) C4'-P energy: -61.529 bonds (distance) P-C4' energy: -69.559 flat angles C4'-P-C4' energy: -76.435 flat angles P-C4'-P energy: -53.000 tors. eta vs tors. theta energy: -101.178 Dist. restrs. and SS energy: 6.929 (S_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: 190 Temperature: 1.000000 Total energy: -1025.178750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.178750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.262086 (E_RNA) where: Base-Base interactions energy: -684.487 where: short stacking energy: -318.023 Base-Backbone interact. energy: 0.909 local terms energy: -343.684424 where: bonds (distance) C4'-P energy: -70.348 bonds (distance) P-C4' energy: -69.621 flat angles C4'-P-C4' energy: -67.293 flat angles P-C4'-P energy: -47.764 tors. eta vs tors. theta energy: -88.658 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1003.237769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.237769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.280255 (E_RNA) where: Base-Base interactions energy: -698.158 where: short stacking energy: -300.615 Base-Backbone interact. energy: -1.350 local terms energy: -309.772861 where: bonds (distance) C4'-P energy: -53.265 bonds (distance) P-C4' energy: -56.484 flat angles C4'-P-C4' energy: -71.356 flat angles P-C4'-P energy: -46.864 tors. eta vs tors. theta energy: -81.804 Dist. restrs. and SS energy: 6.042 (S_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: 190 Temperature: 1.100000 Total energy: -938.251363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.251363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.307644 (E_RNA) where: Base-Base interactions energy: -645.157 where: short stacking energy: -289.492 Base-Backbone interact. energy: 1.416 local terms energy: -298.567148 where: bonds (distance) C4'-P energy: -60.776 bonds (distance) P-C4' energy: -55.371 flat angles C4'-P-C4' energy: -61.358 flat angles P-C4'-P energy: -38.151 tors. eta vs tors. theta energy: -82.910 Dist. restrs. and SS energy: 4.056 (S_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: 190 Temperature: 1.150000 Total energy: -930.868726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.868726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.024615 (E_RNA) where: Base-Base interactions energy: -650.528 where: short stacking energy: -274.407 Base-Backbone interact. energy: -2.115 local terms energy: -285.381608 where: bonds (distance) C4'-P energy: -56.970 bonds (distance) P-C4' energy: -52.033 flat angles C4'-P-C4' energy: -65.076 flat angles P-C4'-P energy: -43.828 tors. eta vs tors. theta energy: -67.475 Dist. restrs. and SS energy: 7.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -896.486796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.486796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.262201 (E_RNA) where: Base-Base interactions energy: -602.679 where: short stacking energy: -250.197 Base-Backbone interact. energy: 0.309 local terms energy: -294.892178 where: bonds (distance) C4'-P energy: -60.781 bonds (distance) P-C4' energy: -63.689 flat angles C4'-P-C4' energy: -63.711 flat angles P-C4'-P energy: -38.100 tors. eta vs tors. theta energy: -68.611 Dist. restrs. and SS energy: 0.775 (S_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: -804.449127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.449127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.363368 (E_RNA) where: Base-Base interactions energy: -556.248 where: short stacking energy: -232.696 Base-Backbone interact. energy: -0.440 local terms energy: -249.675904 where: bonds (distance) C4'-P energy: -52.286 bonds (distance) P-C4' energy: -50.400 flat angles C4'-P-C4' energy: -49.663 flat angles P-C4'-P energy: -41.931 tors. eta vs tors. theta energy: -55.397 Dist. restrs. and SS energy: 1.914 (S_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: 190 Temperature: 1.300000 Total energy: -799.146254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.146254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.717744 (E_RNA) where: Base-Base interactions energy: -532.972 where: short stacking energy: -219.911 Base-Backbone interact. energy: -0.395 local terms energy: -266.350897 where: bonds (distance) C4'-P energy: -47.096 bonds (distance) P-C4' energy: -54.226 flat angles C4'-P-C4' energy: -60.724 flat angles P-C4'-P energy: -44.067 tors. eta vs tors. theta energy: -60.238 Dist. restrs. and SS energy: 0.571 (S_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: 190 Temperature: 1.350000 Total energy: -669.347534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.347534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.634535 (E_RNA) where: Base-Base interactions energy: -441.898 where: short stacking energy: -177.081 Base-Backbone interact. energy: -0.499 local terms energy: -231.237301 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -57.872 flat angles C4'-P-C4' energy: -57.152 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: 4.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1142.910576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.910576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.046478 (E_RNA) where: Base-Base interactions energy: -795.708 where: short stacking energy: -319.774 Base-Backbone interact. energy: -2.369 local terms energy: -346.969360 where: bonds (distance) C4'-P energy: -63.045 bonds (distance) P-C4' energy: -56.364 flat angles C4'-P-C4' energy: -78.418 flat angles P-C4'-P energy: -57.724 tors. eta vs tors. theta energy: -91.418 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1075.930414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.930414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.267077 (E_RNA) where: Base-Base interactions energy: -727.677 where: short stacking energy: -322.754 Base-Backbone interact. energy: -1.118 local terms energy: -355.471652 where: bonds (distance) C4'-P energy: -69.495 bonds (distance) P-C4' energy: -68.158 flat angles C4'-P-C4' energy: -65.546 flat angles P-C4'-P energy: -53.820 tors. eta vs tors. theta energy: -98.454 Dist. restrs. and SS energy: 8.337 (S_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: 191 Temperature: 1.000000 Total energy: -997.386995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.386995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.152335 (E_RNA) where: Base-Base interactions energy: -661.250 where: short stacking energy: -298.119 Base-Backbone interact. energy: -0.318 local terms energy: -337.584234 where: bonds (distance) C4'-P energy: -57.411 bonds (distance) P-C4' energy: -62.587 flat angles C4'-P-C4' energy: -72.777 flat angles P-C4'-P energy: -45.738 tors. eta vs tors. theta energy: -99.071 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -998.327659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.327659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.322458 (E_RNA) where: Base-Base interactions energy: -685.778 where: short stacking energy: -322.693 Base-Backbone interact. energy: 2.076 local terms energy: -319.620290 where: bonds (distance) C4'-P energy: -60.400 bonds (distance) P-C4' energy: -61.944 flat angles C4'-P-C4' energy: -66.270 flat angles P-C4'-P energy: -37.547 tors. eta vs tors. theta energy: -93.459 Dist. restrs. and SS energy: 4.995 (S_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: 191 Temperature: 1.100000 Total energy: -965.069656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.069656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.173994 (E_RNA) where: Base-Base interactions energy: -657.678 where: short stacking energy: -276.239 Base-Backbone interact. energy: -1.581 local terms energy: -311.914732 where: bonds (distance) C4'-P energy: -59.693 bonds (distance) P-C4' energy: -56.616 flat angles C4'-P-C4' energy: -67.728 flat angles P-C4'-P energy: -48.695 tors. eta vs tors. theta energy: -79.184 Dist. restrs. and SS energy: 6.104 (S_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: 191 Temperature: 1.150000 Total energy: -934.569110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.569110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.127292 (E_RNA) where: Base-Base interactions energy: -640.294 where: short stacking energy: -259.478 Base-Backbone interact. energy: 2.392 local terms energy: -303.225252 where: bonds (distance) C4'-P energy: -67.966 bonds (distance) P-C4' energy: -63.165 flat angles C4'-P-C4' energy: -70.936 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -68.134 Dist. restrs. and SS energy: 6.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -851.836113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.836113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.602532 (E_RNA) where: Base-Base interactions energy: -571.596 where: short stacking energy: -241.625 Base-Backbone interact. energy: -1.312 local terms energy: -281.694118 where: bonds (distance) C4'-P energy: -57.231 bonds (distance) P-C4' energy: -51.516 flat angles C4'-P-C4' energy: -64.944 flat angles P-C4'-P energy: -45.012 tors. eta vs tors. theta energy: -62.991 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -815.215707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.215707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.129336 (E_RNA) where: Base-Base interactions energy: -554.239 where: short stacking energy: -237.588 Base-Backbone interact. energy: -0.741 local terms energy: -261.149910 where: bonds (distance) C4'-P energy: -63.767 bonds (distance) P-C4' energy: -46.583 flat angles C4'-P-C4' energy: -55.097 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -59.168 Dist. restrs. and SS energy: 0.914 (S_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: -837.440847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.440847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.290652 (E_RNA) where: Base-Base interactions energy: -576.300 where: short stacking energy: -248.507 Base-Backbone interact. energy: 2.121 local terms energy: -265.112280 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -63.582 flat angles C4'-P-C4' energy: -57.090 flat angles P-C4'-P energy: -41.979 tors. eta vs tors. theta energy: -62.157 Dist. restrs. and SS energy: 1.850 (S_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: 191 Temperature: 1.350000 Total energy: -704.032404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.032404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.029402 (E_RNA) where: Base-Base interactions energy: -453.661 where: short stacking energy: -191.985 Base-Backbone interact. energy: -2.648 local terms energy: -253.720757 where: bonds (distance) C4'-P energy: -52.509 bonds (distance) P-C4' energy: -58.606 flat angles C4'-P-C4' energy: -49.655 flat angles P-C4'-P energy: -50.026 tors. eta vs tors. theta energy: -42.925 Dist. restrs. and SS energy: 5.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1133.029518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.029518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.191773 (E_RNA) where: Base-Base interactions energy: -770.038 where: short stacking energy: -325.284 Base-Backbone interact. energy: -3.158 local terms energy: -361.995515 where: bonds (distance) C4'-P energy: -71.322 bonds (distance) P-C4' energy: -66.919 flat angles C4'-P-C4' energy: -72.546 flat angles P-C4'-P energy: -50.156 tors. eta vs tors. theta energy: -101.053 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1091.390329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.390329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.558321 (E_RNA) where: Base-Base interactions energy: -765.256 where: short stacking energy: -329.473 Base-Backbone interact. energy: -1.784 local terms energy: -333.517966 where: bonds (distance) C4'-P energy: -56.648 bonds (distance) P-C4' energy: -61.142 flat angles C4'-P-C4' energy: -68.405 flat angles P-C4'-P energy: -57.094 tors. eta vs tors. theta energy: -90.229 Dist. restrs. and SS energy: 9.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1011.631783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.631783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.129822 (E_RNA) where: Base-Base interactions energy: -707.014 where: short stacking energy: -298.518 Base-Backbone interact. energy: 5.433 local terms energy: -315.549109 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -64.403 flat angles C4'-P-C4' energy: -73.406 flat angles P-C4'-P energy: -53.903 tors. eta vs tors. theta energy: -78.455 Dist. restrs. and SS energy: 5.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -974.606419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.606419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.656635 (E_RNA) where: Base-Base interactions energy: -656.927 where: short stacking energy: -282.257 Base-Backbone interact. energy: -1.856 local terms energy: -317.873957 where: bonds (distance) C4'-P energy: -54.833 bonds (distance) P-C4' energy: -61.775 flat angles C4'-P-C4' energy: -66.015 flat angles P-C4'-P energy: -49.355 tors. eta vs tors. theta energy: -85.896 Dist. restrs. and SS energy: 2.050 (S_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: 192 Temperature: 1.100000 Total energy: -963.805170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.805170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.063130 (E_RNA) where: Base-Base interactions energy: -651.927 where: short stacking energy: -275.887 Base-Backbone interact. energy: -0.820 local terms energy: -317.316906 where: bonds (distance) C4'-P energy: -67.388 bonds (distance) P-C4' energy: -59.046 flat angles C4'-P-C4' energy: -68.375 flat angles P-C4'-P energy: -44.582 tors. eta vs tors. theta energy: -77.926 Dist. restrs. and SS energy: 6.258 (S_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: 192 Temperature: 1.150000 Total energy: -942.588003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.588003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.499706 (E_RNA) where: Base-Base interactions energy: -647.468 where: short stacking energy: -273.971 Base-Backbone interact. energy: -2.267 local terms energy: -297.765451 where: bonds (distance) C4'-P energy: -57.556 bonds (distance) P-C4' energy: -50.846 flat angles C4'-P-C4' energy: -63.734 flat angles P-C4'-P energy: -41.886 tors. eta vs tors. theta energy: -83.744 Dist. restrs. and SS energy: 4.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -885.725862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.725862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.990101 (E_RNA) where: Base-Base interactions energy: -596.415 where: short stacking energy: -245.733 Base-Backbone interact. energy: -1.541 local terms energy: -290.033745 where: bonds (distance) C4'-P energy: -49.070 bonds (distance) P-C4' energy: -68.169 flat angles C4'-P-C4' energy: -69.071 flat angles P-C4'-P energy: -42.126 tors. eta vs tors. theta energy: -61.598 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -812.712635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.712635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.803141 (E_RNA) where: Base-Base interactions energy: -550.419 where: short stacking energy: -229.802 Base-Backbone interact. energy: -2.451 local terms energy: -260.933322 where: bonds (distance) C4'-P energy: -52.593 bonds (distance) P-C4' energy: -60.200 flat angles C4'-P-C4' energy: -58.793 flat angles P-C4'-P energy: -39.874 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 1.091 (S_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: -744.737723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.737723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.194698 (E_RNA) where: Base-Base interactions energy: -498.918 where: short stacking energy: -194.123 Base-Backbone interact. energy: -1.356 local terms energy: -249.920539 where: bonds (distance) C4'-P energy: -58.318 bonds (distance) P-C4' energy: -48.765 flat angles C4'-P-C4' energy: -59.813 flat angles P-C4'-P energy: -45.340 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 5.457 (S_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: 192 Temperature: 1.350000 Total energy: -690.079602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.079602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.792546 (E_RNA) where: Base-Base interactions energy: -454.932 where: short stacking energy: -188.529 Base-Backbone interact. energy: 0.717 local terms energy: -238.577397 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -60.835 flat angles C4'-P-C4' energy: -53.638 flat angles P-C4'-P energy: -44.197 tors. eta vs tors. theta energy: -46.214 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1119.268504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.268504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.459173 (E_RNA) where: Base-Base interactions energy: -769.818 where: short stacking energy: -312.792 Base-Backbone interact. energy: -1.491 local terms energy: -350.149905 where: bonds (distance) C4'-P energy: -61.401 bonds (distance) P-C4' energy: -64.424 flat angles C4'-P-C4' energy: -75.673 flat angles P-C4'-P energy: -54.415 tors. eta vs tors. theta energy: -94.237 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1073.184180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.184180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.966636 (E_RNA) where: Base-Base interactions energy: -740.916 where: short stacking energy: -337.569 Base-Backbone interact. energy: -1.770 local terms energy: -338.281189 where: bonds (distance) C4'-P energy: -59.878 bonds (distance) P-C4' energy: -53.007 flat angles C4'-P-C4' energy: -77.896 flat angles P-C4'-P energy: -46.586 tors. eta vs tors. theta energy: -100.914 Dist. restrs. and SS energy: 7.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -992.985635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.985635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.072027 (E_RNA) where: Base-Base interactions energy: -669.904 where: short stacking energy: -289.576 Base-Backbone interact. energy: -1.779 local terms energy: -327.388427 where: bonds (distance) C4'-P energy: -57.626 bonds (distance) P-C4' energy: -63.949 flat angles C4'-P-C4' energy: -75.569 flat angles P-C4'-P energy: -47.297 tors. eta vs tors. theta energy: -82.947 Dist. restrs. and SS energy: 6.086 (S_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: -975.641675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.641675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.633765 (E_RNA) where: Base-Base interactions energy: -670.110 where: short stacking energy: -284.815 Base-Backbone interact. energy: -1.639 local terms energy: -310.885272 where: bonds (distance) C4'-P energy: -54.622 bonds (distance) P-C4' energy: -66.075 flat angles C4'-P-C4' energy: -63.783 flat angles P-C4'-P energy: -52.719 tors. eta vs tors. theta energy: -73.685 Dist. restrs. and SS energy: 6.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -920.147004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.147004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.993500 (E_RNA) where: Base-Base interactions energy: -627.189 where: short stacking energy: -264.578 Base-Backbone interact. energy: -1.408 local terms energy: -293.396608 where: bonds (distance) C4'-P energy: -58.896 bonds (distance) P-C4' energy: -48.169 flat angles C4'-P-C4' energy: -60.002 flat angles P-C4'-P energy: -55.955 tors. eta vs tors. theta energy: -70.374 Dist. restrs. and SS energy: 1.846 (S_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: 193 Temperature: 1.150000 Total energy: -945.353659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.353659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.384556 (E_RNA) where: Base-Base interactions energy: -651.684 where: short stacking energy: -280.691 Base-Backbone interact. energy: -2.458 local terms energy: -298.242226 where: bonds (distance) C4'-P energy: -50.408 bonds (distance) P-C4' energy: -62.132 flat angles C4'-P-C4' energy: -67.669 flat angles P-C4'-P energy: -42.968 tors. eta vs tors. theta energy: -75.066 Dist. restrs. and SS energy: 7.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -887.605447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.605447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.206468 (E_RNA) where: Base-Base interactions energy: -602.934 where: short stacking energy: -252.278 Base-Backbone interact. energy: -1.150 local terms energy: -285.122074 where: bonds (distance) C4'-P energy: -51.477 bonds (distance) P-C4' energy: -56.242 flat angles C4'-P-C4' energy: -63.937 flat angles P-C4'-P energy: -42.943 tors. eta vs tors. theta energy: -70.523 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -826.227252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.227252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.828152 (E_RNA) where: Base-Base interactions energy: -563.829 where: short stacking energy: -225.607 Base-Backbone interact. energy: -2.041 local terms energy: -260.958636 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -56.456 flat angles C4'-P-C4' energy: -63.198 flat angles P-C4'-P energy: -47.845 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.601 (S_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: 193 Temperature: 1.300000 Total energy: -724.641796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.641796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.352943 (E_RNA) where: Base-Base interactions energy: -506.140 where: short stacking energy: -214.822 Base-Backbone interact. energy: -1.397 local terms energy: -219.815675 where: bonds (distance) C4'-P energy: -51.312 bonds (distance) P-C4' energy: -51.542 flat angles C4'-P-C4' energy: -49.199 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -42.517 Dist. restrs. and SS energy: 2.711 (S_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: 193 Temperature: 1.350000 Total energy: -708.067800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.067800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.180377 (E_RNA) where: Base-Base interactions energy: -482.578 where: short stacking energy: -191.641 Base-Backbone interact. energy: -2.405 local terms energy: -228.197559 where: bonds (distance) C4'-P energy: -53.039 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -50.898 flat angles P-C4'-P energy: -37.821 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 5.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1144.990599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.990599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.060282 (E_RNA) where: Base-Base interactions energy: -805.613 where: short stacking energy: -336.197 Base-Backbone interact. energy: -1.011 local terms energy: -340.436867 where: bonds (distance) C4'-P energy: -65.877 bonds (distance) P-C4' energy: -63.662 flat angles C4'-P-C4' energy: -67.604 flat angles P-C4'-P energy: -44.263 tors. eta vs tors. theta energy: -99.031 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1107.886280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.886280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.998707 (E_RNA) where: Base-Base interactions energy: -763.023 where: short stacking energy: -312.405 Base-Backbone interact. energy: -0.297 local terms energy: -352.678506 where: bonds (distance) C4'-P energy: -62.783 bonds (distance) P-C4' energy: -64.350 flat angles C4'-P-C4' energy: -73.219 flat angles P-C4'-P energy: -51.434 tors. eta vs tors. theta energy: -100.892 Dist. restrs. and SS energy: 8.112 (S_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: 194 Temperature: 1.000000 Total energy: -1021.626133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.626133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.713960 (E_RNA) where: Base-Base interactions energy: -699.765 where: short stacking energy: -321.700 Base-Backbone interact. energy: -1.506 local terms energy: -327.442882 where: bonds (distance) C4'-P energy: -55.401 bonds (distance) P-C4' energy: -67.049 flat angles C4'-P-C4' energy: -72.289 flat angles P-C4'-P energy: -47.944 tors. eta vs tors. theta energy: -84.760 Dist. restrs. and SS energy: 7.088 (S_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: 194 Temperature: 1.050000 Total energy: -978.014614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.014614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.365376 (E_RNA) where: Base-Base interactions energy: -662.979 where: short stacking energy: -284.673 Base-Backbone interact. energy: -0.597 local terms energy: -319.789328 where: bonds (distance) C4'-P energy: -53.521 bonds (distance) P-C4' energy: -62.632 flat angles C4'-P-C4' energy: -69.721 flat angles P-C4'-P energy: -52.259 tors. eta vs tors. theta energy: -81.656 Dist. restrs. and SS energy: 5.351 (S_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: 194 Temperature: 1.100000 Total energy: -995.454799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.454799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.449731 (E_RNA) where: Base-Base interactions energy: -677.873 where: short stacking energy: -287.771 Base-Backbone interact. energy: -3.402 local terms energy: -320.174242 where: bonds (distance) C4'-P energy: -60.819 bonds (distance) P-C4' energy: -56.286 flat angles C4'-P-C4' energy: -66.922 flat angles P-C4'-P energy: -48.254 tors. eta vs tors. theta energy: -87.892 Dist. restrs. and SS energy: 5.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -927.262287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.262287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.292890 (E_RNA) where: Base-Base interactions energy: -640.952 where: short stacking energy: -258.500 Base-Backbone interact. energy: 0.476 local terms energy: -288.816028 where: bonds (distance) C4'-P energy: -59.306 bonds (distance) P-C4' energy: -61.924 flat angles C4'-P-C4' energy: -57.646 flat angles P-C4'-P energy: -36.608 tors. eta vs tors. theta energy: -73.332 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -874.786825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.786825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.657092 (E_RNA) where: Base-Base interactions energy: -603.486 where: short stacking energy: -235.921 Base-Backbone interact. energy: 0.100 local terms energy: -274.271157 where: bonds (distance) C4'-P energy: -53.925 bonds (distance) P-C4' energy: -61.083 flat angles C4'-P-C4' energy: -58.568 flat angles P-C4'-P energy: -36.857 tors. eta vs tors. theta energy: -63.839 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -843.366107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.366107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.143798 (E_RNA) where: Base-Base interactions energy: -570.399 where: short stacking energy: -241.449 Base-Backbone interact. energy: -1.500 local terms energy: -274.245087 where: bonds (distance) C4'-P energy: -57.598 bonds (distance) P-C4' energy: -64.547 flat angles C4'-P-C4' energy: -50.680 flat angles P-C4'-P energy: -37.300 tors. eta vs tors. theta energy: -64.120 Dist. restrs. and SS energy: 2.778 (S_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: 194 Temperature: 1.300000 Total energy: -734.539661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.539661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.007408 (E_RNA) where: Base-Base interactions energy: -495.107 where: short stacking energy: -208.092 Base-Backbone interact. energy: -1.137 local terms energy: -242.762602 where: bonds (distance) C4'-P energy: -49.287 bonds (distance) P-C4' energy: -48.786 flat angles C4'-P-C4' energy: -57.776 flat angles P-C4'-P energy: -36.341 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 4.468 (S_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: 194 Temperature: 1.350000 Total energy: -720.570008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.570008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.697348 (E_RNA) where: Base-Base interactions energy: -490.005 where: short stacking energy: -212.229 Base-Backbone interact. energy: -0.449 local terms energy: -240.243842 where: bonds (distance) C4'-P energy: -57.719 bonds (distance) P-C4' energy: -56.778 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -35.069 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 10.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1139.800460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.800460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.622917 (E_RNA) where: Base-Base interactions energy: -804.164 where: short stacking energy: -329.718 Base-Backbone interact. energy: -2.537 local terms energy: -334.922219 where: bonds (distance) C4'-P energy: -54.185 bonds (distance) P-C4' energy: -56.606 flat angles C4'-P-C4' energy: -78.515 flat angles P-C4'-P energy: -45.319 tors. eta vs tors. theta energy: -100.296 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1104.782748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.782748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.535567 (E_RNA) where: Base-Base interactions energy: -762.210 where: short stacking energy: -351.548 Base-Backbone interact. energy: -0.211 local terms energy: -351.115071 where: bonds (distance) C4'-P energy: -66.297 bonds (distance) P-C4' energy: -69.780 flat angles C4'-P-C4' energy: -66.354 flat angles P-C4'-P energy: -44.854 tors. eta vs tors. theta energy: -103.831 Dist. restrs. and SS energy: 8.753 (S_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: 195 Temperature: 1.000000 Total energy: -1012.958965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.958965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.949368 (E_RNA) where: Base-Base interactions energy: -691.913 where: short stacking energy: -285.021 Base-Backbone interact. energy: -0.210 local terms energy: -325.826811 where: bonds (distance) C4'-P energy: -71.474 bonds (distance) P-C4' energy: -56.555 flat angles C4'-P-C4' energy: -73.857 flat angles P-C4'-P energy: -48.114 tors. eta vs tors. theta energy: -75.827 Dist. restrs. and SS energy: 4.990 (S_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: 195 Temperature: 1.050000 Total energy: -1018.067180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.067180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.081542 (E_RNA) where: Base-Base interactions energy: -683.817 where: short stacking energy: -293.882 Base-Backbone interact. energy: 0.061 local terms energy: -340.325490 where: bonds (distance) C4'-P energy: -66.669 bonds (distance) P-C4' energy: -65.444 flat angles C4'-P-C4' energy: -69.898 flat angles P-C4'-P energy: -52.206 tors. eta vs tors. theta energy: -86.108 Dist. restrs. and SS energy: 6.014 (S_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: 195 Temperature: 1.100000 Total energy: -983.639699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.639699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.206808 (E_RNA) where: Base-Base interactions energy: -656.937 where: short stacking energy: -291.974 Base-Backbone interact. energy: -0.395 local terms energy: -332.874681 where: bonds (distance) C4'-P energy: -68.164 bonds (distance) P-C4' energy: -60.275 flat angles C4'-P-C4' energy: -72.187 flat angles P-C4'-P energy: -51.696 tors. eta vs tors. theta energy: -80.552 Dist. restrs. and SS energy: 6.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -917.268239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.268239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.181466 (E_RNA) where: Base-Base interactions energy: -623.038 where: short stacking energy: -260.611 Base-Backbone interact. energy: -0.051 local terms energy: -296.092153 where: bonds (distance) C4'-P energy: -58.231 bonds (distance) P-C4' energy: -57.947 flat angles C4'-P-C4' energy: -62.553 flat angles P-C4'-P energy: -43.707 tors. eta vs tors. theta energy: -73.654 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -890.528051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.528051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.075956 (E_RNA) where: Base-Base interactions energy: -610.577 where: short stacking energy: -266.759 Base-Backbone interact. energy: -1.463 local terms energy: -279.035872 where: bonds (distance) C4'-P energy: -47.689 bonds (distance) P-C4' energy: -56.537 flat angles C4'-P-C4' energy: -61.375 flat angles P-C4'-P energy: -41.242 tors. eta vs tors. theta energy: -72.193 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -856.448890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.448890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.194084 (E_RNA) where: Base-Base interactions energy: -579.354 where: short stacking energy: -244.330 Base-Backbone interact. energy: -1.321 local terms energy: -276.519247 where: bonds (distance) C4'-P energy: -50.358 bonds (distance) P-C4' energy: -54.643 flat angles C4'-P-C4' energy: -64.461 flat angles P-C4'-P energy: -39.650 tors. eta vs tors. theta energy: -67.407 Dist. restrs. and SS energy: 0.745 (S_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: 195 Temperature: 1.300000 Total energy: -753.272712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.272712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.982501 (E_RNA) where: Base-Base interactions energy: -511.276 where: short stacking energy: -219.511 Base-Backbone interact. energy: -1.211 local terms energy: -246.495716 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -49.441 flat angles C4'-P-C4' energy: -57.184 flat angles P-C4'-P energy: -36.559 tors. eta vs tors. theta energy: -58.740 Dist. restrs. and SS energy: 5.710 (S_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: 195 Temperature: 1.350000 Total energy: -727.314085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.314085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.422128 (E_RNA) where: Base-Base interactions energy: -494.890 where: short stacking energy: -192.476 Base-Backbone interact. energy: 1.165 local terms energy: -238.696564 where: bonds (distance) C4'-P energy: -54.564 bonds (distance) P-C4' energy: -53.909 flat angles C4'-P-C4' energy: -55.980 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -42.830 Dist. restrs. and SS energy: 5.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1149.051369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.051369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.727428 (E_RNA) where: Base-Base interactions energy: -799.875 where: short stacking energy: -339.423 Base-Backbone interact. energy: -2.264 local terms energy: -348.587782 where: bonds (distance) C4'-P energy: -61.316 bonds (distance) P-C4' energy: -64.866 flat angles C4'-P-C4' energy: -77.771 flat angles P-C4'-P energy: -47.619 tors. eta vs tors. theta energy: -97.016 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1099.746284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.746284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.934701 (E_RNA) where: Base-Base interactions energy: -751.080 where: short stacking energy: -335.440 Base-Backbone interact. energy: -1.761 local terms energy: -355.094559 where: bonds (distance) C4'-P energy: -62.617 bonds (distance) P-C4' energy: -64.843 flat angles C4'-P-C4' energy: -76.486 flat angles P-C4'-P energy: -51.016 tors. eta vs tors. theta energy: -100.133 Dist. restrs. and SS energy: 8.188 (S_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: 196 Temperature: 1.000000 Total energy: -1057.462442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.462442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.043194 (E_RNA) where: Base-Base interactions energy: -735.664 where: short stacking energy: -307.500 Base-Backbone interact. energy: -2.474 local terms energy: -325.905238 where: bonds (distance) C4'-P energy: -60.498 bonds (distance) P-C4' energy: -62.059 flat angles C4'-P-C4' energy: -71.623 flat angles P-C4'-P energy: -39.515 tors. eta vs tors. theta energy: -92.211 Dist. restrs. and SS energy: 6.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -967.818382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.818382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.671179 (E_RNA) where: Base-Base interactions energy: -679.220 where: short stacking energy: -277.458 Base-Backbone interact. energy: 0.011 local terms energy: -294.462247 where: bonds (distance) C4'-P energy: -50.561 bonds (distance) P-C4' energy: -62.644 flat angles C4'-P-C4' energy: -60.240 flat angles P-C4'-P energy: -44.303 tors. eta vs tors. theta energy: -76.714 Dist. restrs. and SS energy: 5.853 (S_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: 196 Temperature: 1.100000 Total energy: -957.716139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.716139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.054928 (E_RNA) where: Base-Base interactions energy: -647.285 where: short stacking energy: -286.125 Base-Backbone interact. energy: -1.700 local terms energy: -316.070701 where: bonds (distance) C4'-P energy: -59.355 bonds (distance) P-C4' energy: -56.248 flat angles C4'-P-C4' energy: -70.153 flat angles P-C4'-P energy: -51.393 tors. eta vs tors. theta energy: -78.922 Dist. restrs. and SS energy: 7.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -940.083275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.083275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.107777 (E_RNA) where: Base-Base interactions energy: -657.332 where: short stacking energy: -268.393 Base-Backbone interact. energy: 1.932 local terms energy: -286.707585 where: bonds (distance) C4'-P energy: -47.933 bonds (distance) P-C4' energy: -56.927 flat angles C4'-P-C4' energy: -67.682 flat angles P-C4'-P energy: -43.562 tors. eta vs tors. theta energy: -70.603 Dist. restrs. and SS energy: 2.025 (S_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: 196 Temperature: 1.200000 Total energy: -898.653035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.653035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.042490 (E_RNA) where: Base-Base interactions energy: -615.763 where: short stacking energy: -259.154 Base-Backbone interact. energy: -0.952 local terms energy: -282.327359 where: bonds (distance) C4'-P energy: -48.706 bonds (distance) P-C4' energy: -58.972 flat angles C4'-P-C4' energy: -65.161 flat angles P-C4'-P energy: -43.432 tors. eta vs tors. theta energy: -66.056 Dist. restrs. and SS energy: 0.389 (S_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: 196 Temperature: 1.250000 Total energy: -876.588201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.588201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.460878 (E_RNA) where: Base-Base interactions energy: -590.709 where: short stacking energy: -263.255 Base-Backbone interact. energy: -1.885 local terms energy: -284.867073 where: bonds (distance) C4'-P energy: -52.350 bonds (distance) P-C4' energy: -62.632 flat angles C4'-P-C4' energy: -52.814 flat angles P-C4'-P energy: -39.169 tors. eta vs tors. theta energy: -77.902 Dist. restrs. and SS energy: 0.873 (S_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: 196 Temperature: 1.300000 Total energy: -743.486550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.486550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.543798 (E_RNA) where: Base-Base interactions energy: -495.351 where: short stacking energy: -207.443 Base-Backbone interact. energy: -0.702 local terms energy: -253.490246 where: bonds (distance) C4'-P energy: -49.575 bonds (distance) P-C4' energy: -50.975 flat angles C4'-P-C4' energy: -61.554 flat angles P-C4'-P energy: -39.161 tors. eta vs tors. theta energy: -52.225 Dist. restrs. and SS energy: 6.057 (S_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: 196 Temperature: 1.350000 Total energy: -727.817977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.817977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.289377 (E_RNA) where: Base-Base interactions energy: -495.129 where: short stacking energy: -213.288 Base-Backbone interact. energy: -0.253 local terms energy: -239.907454 where: bonds (distance) C4'-P energy: -51.681 bonds (distance) P-C4' energy: -51.819 flat angles C4'-P-C4' energy: -52.889 flat angles P-C4'-P energy: -39.562 tors. eta vs tors. theta energy: -43.956 Dist. restrs. and SS energy: 7.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1136.658136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.658136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.615384 (E_RNA) where: Base-Base interactions energy: -791.026 where: short stacking energy: -331.094 Base-Backbone interact. energy: 1.093 local terms energy: -348.681652 where: bonds (distance) C4'-P energy: -63.585 bonds (distance) P-C4' energy: -64.921 flat angles C4'-P-C4' energy: -73.221 flat angles P-C4'-P energy: -53.831 tors. eta vs tors. theta energy: -93.124 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1095.022080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.022080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.138365 (E_RNA) where: Base-Base interactions energy: -762.421 where: short stacking energy: -333.566 Base-Backbone interact. energy: -1.620 local terms energy: -339.098128 where: bonds (distance) C4'-P energy: -67.897 bonds (distance) P-C4' energy: -59.923 flat angles C4'-P-C4' energy: -69.255 flat angles P-C4'-P energy: -43.733 tors. eta vs tors. theta energy: -98.290 Dist. restrs. and SS energy: 8.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1043.420436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.420436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.039900 (E_RNA) where: Base-Base interactions energy: -719.368 where: short stacking energy: -296.148 Base-Backbone interact. energy: -3.402 local terms energy: -327.269895 where: bonds (distance) C4'-P energy: -58.466 bonds (distance) P-C4' energy: -62.665 flat angles C4'-P-C4' energy: -65.036 flat angles P-C4'-P energy: -51.917 tors. eta vs tors. theta energy: -89.186 Dist. restrs. and SS energy: 6.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -984.699121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.699121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.692354 (E_RNA) where: Base-Base interactions energy: -691.738 where: short stacking energy: -290.218 Base-Backbone interact. energy: -0.308 local terms energy: -299.646353 where: bonds (distance) C4'-P energy: -56.107 bonds (distance) P-C4' energy: -54.916 flat angles C4'-P-C4' energy: -63.775 flat angles P-C4'-P energy: -48.175 tors. eta vs tors. theta energy: -76.674 Dist. restrs. and SS energy: 6.993 (S_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: 197 Temperature: 1.100000 Total energy: -938.118168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.118168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.683185 (E_RNA) where: Base-Base interactions energy: -657.743 where: short stacking energy: -275.226 Base-Backbone interact. energy: 0.097 local terms energy: -287.037226 where: bonds (distance) C4'-P energy: -54.136 bonds (distance) P-C4' energy: -54.189 flat angles C4'-P-C4' energy: -57.395 flat angles P-C4'-P energy: -41.197 tors. eta vs tors. theta energy: -80.120 Dist. restrs. and SS energy: 6.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -956.350534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.350534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.535268 (E_RNA) where: Base-Base interactions energy: -667.612 where: short stacking energy: -276.905 Base-Backbone interact. energy: -0.999 local terms energy: -289.923973 where: bonds (distance) C4'-P energy: -62.257 bonds (distance) P-C4' energy: -59.445 flat angles C4'-P-C4' energy: -54.952 flat angles P-C4'-P energy: -44.909 tors. eta vs tors. theta energy: -68.361 Dist. restrs. and SS energy: 2.185 (S_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: 197 Temperature: 1.200000 Total energy: -913.893620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.893620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.821612 (E_RNA) where: Base-Base interactions energy: -642.096 where: short stacking energy: -249.334 Base-Backbone interact. energy: -0.914 local terms energy: -271.811632 where: bonds (distance) C4'-P energy: -56.428 bonds (distance) P-C4' energy: -59.637 flat angles C4'-P-C4' energy: -43.214 flat angles P-C4'-P energy: -43.833 tors. eta vs tors. theta energy: -68.700 Dist. restrs. and SS energy: 0.928 (S_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: 197 Temperature: 1.250000 Total energy: -791.847191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.847191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.563912 (E_RNA) where: Base-Base interactions energy: -543.867 where: short stacking energy: -231.172 Base-Backbone interact. energy: -0.705 local terms energy: -250.992372 where: bonds (distance) C4'-P energy: -48.169 bonds (distance) P-C4' energy: -57.305 flat angles C4'-P-C4' energy: -61.329 flat angles P-C4'-P energy: -33.648 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 3.717 (S_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: 197 Temperature: 1.300000 Total energy: -784.769162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.769162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.497933 (E_RNA) where: Base-Base interactions energy: -520.584 where: short stacking energy: -229.125 Base-Backbone interact. energy: -1.637 local terms energy: -265.276778 where: bonds (distance) C4'-P energy: -58.908 bonds (distance) P-C4' energy: -55.316 flat angles C4'-P-C4' energy: -53.851 flat angles P-C4'-P energy: -40.632 tors. eta vs tors. theta energy: -56.570 Dist. restrs. and SS energy: 2.729 (S_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: 197 Temperature: 1.350000 Total energy: -714.010010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.010010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.954042 (E_RNA) where: Base-Base interactions energy: -470.288 where: short stacking energy: -211.274 Base-Backbone interact. energy: -0.481 local terms energy: -247.184665 where: bonds (distance) C4'-P energy: -48.079 bonds (distance) P-C4' energy: -56.219 flat angles C4'-P-C4' energy: -61.834 flat angles P-C4'-P energy: -36.206 tors. eta vs tors. theta energy: -44.847 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1143.011546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.011546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.233770 (E_RNA) where: Base-Base interactions energy: -804.072 where: short stacking energy: -317.458 Base-Backbone interact. energy: -1.027 local terms energy: -339.134519 where: bonds (distance) C4'-P energy: -61.492 bonds (distance) P-C4' energy: -61.996 flat angles C4'-P-C4' energy: -73.026 flat angles P-C4'-P energy: -55.224 tors. eta vs tors. theta energy: -87.396 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1097.842122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.842122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.243115 (E_RNA) where: Base-Base interactions energy: -775.218 where: short stacking energy: -329.753 Base-Backbone interact. energy: -1.077 local terms energy: -327.947952 where: bonds (distance) C4'-P energy: -62.467 bonds (distance) P-C4' energy: -51.717 flat angles C4'-P-C4' energy: -69.111 flat angles P-C4'-P energy: -55.191 tors. eta vs tors. theta energy: -89.461 Dist. restrs. and SS energy: 6.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1003.932824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.932824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.899413 (E_RNA) where: Base-Base interactions energy: -672.173 where: short stacking energy: -291.453 Base-Backbone interact. energy: -2.006 local terms energy: -335.720342 where: bonds (distance) C4'-P energy: -65.754 bonds (distance) P-C4' energy: -65.625 flat angles C4'-P-C4' energy: -69.954 flat angles P-C4'-P energy: -47.922 tors. eta vs tors. theta energy: -86.466 Dist. restrs. and SS energy: 5.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -969.556376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.556376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.903918 (E_RNA) where: Base-Base interactions energy: -670.431 where: short stacking energy: -285.084 Base-Backbone interact. energy: -0.169 local terms energy: -305.303944 where: bonds (distance) C4'-P energy: -51.152 bonds (distance) P-C4' energy: -62.826 flat angles C4'-P-C4' energy: -74.481 flat angles P-C4'-P energy: -43.841 tors. eta vs tors. theta energy: -73.005 Dist. restrs. and SS energy: 6.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1009.875346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.875346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.075577 (E_RNA) where: Base-Base interactions energy: -694.991 where: short stacking energy: -278.225 Base-Backbone interact. energy: -0.201 local terms energy: -315.883790 where: bonds (distance) C4'-P energy: -68.653 bonds (distance) P-C4' energy: -55.684 flat angles C4'-P-C4' energy: -66.326 flat angles P-C4'-P energy: -50.266 tors. eta vs tors. theta energy: -74.954 Dist. restrs. and SS energy: 1.200 (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: 198 Temperature: 1.150000 Total energy: -934.461983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.461983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.354141 (E_RNA) where: Base-Base interactions energy: -643.325 where: short stacking energy: -271.645 Base-Backbone interact. energy: -1.131 local terms energy: -296.898299 where: bonds (distance) C4'-P energy: -61.032 bonds (distance) P-C4' energy: -69.930 flat angles C4'-P-C4' energy: -58.186 flat angles P-C4'-P energy: -40.807 tors. eta vs tors. theta energy: -66.944 Dist. restrs. and SS energy: 6.892 (S_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: 198 Temperature: 1.200000 Total energy: -881.734935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.734935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.031892 (E_RNA) where: Base-Base interactions energy: -612.547 where: short stacking energy: -248.085 Base-Backbone interact. energy: -1.100 local terms energy: -268.384582 where: bonds (distance) C4'-P energy: -46.599 bonds (distance) P-C4' energy: -51.031 flat angles C4'-P-C4' energy: -64.024 flat angles P-C4'-P energy: -38.178 tors. eta vs tors. theta energy: -68.553 Dist. restrs. and SS energy: 0.297 (S_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: 198 Temperature: 1.250000 Total energy: -771.706302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.706302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.748690 (E_RNA) where: Base-Base interactions energy: -515.971 where: short stacking energy: -223.549 Base-Backbone interact. energy: -0.546 local terms energy: -260.232382 where: bonds (distance) C4'-P energy: -55.851 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -63.440 flat angles P-C4'-P energy: -46.627 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 5.042 (S_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: 198 Temperature: 1.300000 Total energy: -787.222912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.222912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.619768 (E_RNA) where: Base-Base interactions energy: -534.850 where: short stacking energy: -221.534 Base-Backbone interact. energy: -0.654 local terms energy: -253.115006 where: bonds (distance) C4'-P energy: -54.181 bonds (distance) P-C4' energy: -51.046 flat angles C4'-P-C4' energy: -51.869 flat angles P-C4'-P energy: -41.822 tors. eta vs tors. theta energy: -54.197 Dist. restrs. and SS energy: 1.397 (S_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: 198 Temperature: 1.350000 Total energy: -720.937458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.937458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.647739 (E_RNA) where: Base-Base interactions energy: -476.473 where: short stacking energy: -201.228 Base-Backbone interact. energy: -1.411 local terms energy: -257.763455 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -59.427 flat angles C4'-P-C4' energy: -65.649 flat angles P-C4'-P energy: -36.628 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 14.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1142.689391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.689391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.523068 (E_RNA) where: Base-Base interactions energy: -799.086 where: short stacking energy: -322.013 Base-Backbone interact. energy: -1.300 local terms energy: -344.137277 where: bonds (distance) C4'-P energy: -70.303 bonds (distance) P-C4' energy: -65.499 flat angles C4'-P-C4' energy: -70.864 flat angles P-C4'-P energy: -48.729 tors. eta vs tors. theta energy: -88.743 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1098.999923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.999923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.230031 (E_RNA) where: Base-Base interactions energy: -773.713 where: short stacking energy: -305.967 Base-Backbone interact. energy: 0.584 local terms energy: -333.100800 where: bonds (distance) C4'-P energy: -61.742 bonds (distance) P-C4' energy: -54.132 flat angles C4'-P-C4' energy: -68.128 flat angles P-C4'-P energy: -56.976 tors. eta vs tors. theta energy: -92.123 Dist. restrs. and SS energy: 7.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1034.107911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.107911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.455545 (E_RNA) where: Base-Base interactions energy: -725.615 where: short stacking energy: -300.359 Base-Backbone interact. energy: -0.857 local terms energy: -314.983532 where: bonds (distance) C4'-P energy: -61.107 bonds (distance) P-C4' energy: -62.240 flat angles C4'-P-C4' energy: -64.555 flat angles P-C4'-P energy: -53.287 tors. eta vs tors. theta energy: -73.795 Dist. restrs. and SS energy: 7.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -987.832811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.832811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.564285 (E_RNA) where: Base-Base interactions energy: -681.960 where: short stacking energy: -286.430 Base-Backbone interact. energy: 2.165 local terms energy: -309.769290 where: bonds (distance) C4'-P energy: -63.391 bonds (distance) P-C4' energy: -61.757 flat angles C4'-P-C4' energy: -67.343 flat angles P-C4'-P energy: -43.046 tors. eta vs tors. theta energy: -74.232 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. 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: -937.797633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.797633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.856991 (E_RNA) where: Base-Base interactions energy: -657.346 where: short stacking energy: -280.094 Base-Backbone interact. energy: 0.272 local terms energy: -287.782559 where: bonds (distance) C4'-P energy: -50.115 bonds (distance) P-C4' energy: -51.734 flat angles C4'-P-C4' energy: -57.382 flat angles P-C4'-P energy: -50.435 tors. eta vs tors. theta energy: -78.117 Dist. restrs. and SS energy: 7.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -919.709545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.709545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.510361 (E_RNA) where: Base-Base interactions energy: -624.825 where: short stacking energy: -269.863 Base-Backbone interact. energy: -0.593 local terms energy: -301.092824 where: bonds (distance) C4'-P energy: -59.872 bonds (distance) P-C4' energy: -63.356 flat angles C4'-P-C4' energy: -56.760 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -83.125 Dist. restrs. and SS energy: 6.801 (S_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: 199 Temperature: 1.200000 Total energy: -888.107996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.107996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.285814 (E_RNA) where: Base-Base interactions energy: -604.086 where: short stacking energy: -250.669 Base-Backbone interact. energy: -0.383 local terms energy: -283.817091 where: bonds (distance) C4'-P energy: -58.514 bonds (distance) P-C4' energy: -70.523 flat angles C4'-P-C4' energy: -54.274 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -70.223 Dist. restrs. and SS energy: 0.178 (S_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: 199 Temperature: 1.250000 Total energy: -801.937346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.937346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.340012 (E_RNA) where: Base-Base interactions energy: -549.980 where: short stacking energy: -231.377 Base-Backbone interact. energy: -0.469 local terms energy: -256.890839 where: bonds (distance) C4'-P energy: -45.633 bonds (distance) P-C4' energy: -51.250 flat angles C4'-P-C4' energy: -48.277 flat angles P-C4'-P energy: -41.242 tors. eta vs tors. theta energy: -70.488 Dist. restrs. and SS energy: 5.403 (S_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: 199 Temperature: 1.300000 Total energy: -782.429334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.429334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.138630 (E_RNA) where: Base-Base interactions energy: -527.878 where: short stacking energy: -223.459 Base-Backbone interact. energy: -1.967 local terms energy: -256.294064 where: bonds (distance) C4'-P energy: -52.025 bonds (distance) P-C4' energy: -57.102 flat angles C4'-P-C4' energy: -55.990 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -56.400 Dist. restrs. and SS energy: 3.709 (S_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: 199 Temperature: 1.350000 Total energy: -716.427408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.427408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.372168 (E_RNA) where: Base-Base interactions energy: -483.023 where: short stacking energy: -193.952 Base-Backbone interact. energy: -0.813 local terms energy: -240.536543 where: bonds (distance) C4'-P energy: -54.491 bonds (distance) P-C4' energy: -64.870 flat angles C4'-P-C4' energy: -55.291 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -36.969 Dist. restrs. and SS energy: 7.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1153.316619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.316619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.882740 (E_RNA) where: Base-Base interactions energy: -808.956 where: short stacking energy: -324.996 Base-Backbone interact. energy: -0.722 local terms energy: -345.204453 where: bonds (distance) C4'-P energy: -61.230 bonds (distance) P-C4' energy: -68.006 flat angles C4'-P-C4' energy: -72.365 flat angles P-C4'-P energy: -50.520 tors. eta vs tors. theta energy: -93.084 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1104.997343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.997343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.554470 (E_RNA) where: Base-Base interactions energy: -780.902 where: short stacking energy: -324.417 Base-Backbone interact. energy: -1.442 local terms energy: -329.210938 where: bonds (distance) C4'-P energy: -55.535 bonds (distance) P-C4' energy: -61.034 flat angles C4'-P-C4' energy: -74.862 flat angles P-C4'-P energy: -51.380 tors. eta vs tors. theta energy: -86.400 Dist. restrs. and SS energy: 6.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1055.044743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.044743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.771448 (E_RNA) where: Base-Base interactions energy: -738.090 where: short stacking energy: -309.424 Base-Backbone interact. energy: 0.314 local terms energy: -323.995039 where: bonds (distance) C4'-P energy: -57.326 bonds (distance) P-C4' energy: -56.600 flat angles C4'-P-C4' energy: -76.128 flat angles P-C4'-P energy: -48.819 tors. eta vs tors. theta energy: -85.122 Dist. restrs. and SS energy: 6.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -972.646370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.646370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.414261 (E_RNA) where: Base-Base interactions energy: -667.638 where: short stacking energy: -276.321 Base-Backbone interact. energy: 0.786 local terms energy: -307.562755 where: bonds (distance) C4'-P energy: -58.652 bonds (distance) P-C4' energy: -62.320 flat angles C4'-P-C4' energy: -57.528 flat angles P-C4'-P energy: -47.929 tors. eta vs tors. theta energy: -81.135 Dist. restrs. and SS energy: 1.768 (S_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: 200 Temperature: 1.100000 Total energy: -979.262847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.262847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.943774 (E_RNA) where: Base-Base interactions energy: -665.857 where: short stacking energy: -294.880 Base-Backbone interact. energy: -0.812 local terms energy: -319.274753 where: bonds (distance) C4'-P energy: -46.008 bonds (distance) P-C4' energy: -68.444 flat angles C4'-P-C4' energy: -70.727 flat angles P-C4'-P energy: -50.146 tors. eta vs tors. theta energy: -83.949 Dist. restrs. and SS energy: 6.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -931.746810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.746810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.126112 (E_RNA) where: Base-Base interactions energy: -630.584 where: short stacking energy: -287.295 Base-Backbone interact. energy: 2.112 local terms energy: -309.654543 where: bonds (distance) C4'-P energy: -60.008 bonds (distance) P-C4' energy: -65.979 flat angles C4'-P-C4' energy: -59.702 flat angles P-C4'-P energy: -42.413 tors. eta vs tors. theta energy: -81.551 Dist. restrs. and SS energy: 6.379 (S_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: 200 Temperature: 1.200000 Total energy: -880.335720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.335720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.074517 (E_RNA) where: Base-Base interactions energy: -590.717 where: short stacking energy: -255.170 Base-Backbone interact. energy: -1.186 local terms energy: -289.171093 where: bonds (distance) C4'-P energy: -49.104 bonds (distance) P-C4' energy: -60.638 flat angles C4'-P-C4' energy: -67.887 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -82.512 Dist. restrs. and SS energy: 0.739 (S_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: 200 Temperature: 1.250000 Total energy: -771.094070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.094070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.600732 (E_RNA) where: Base-Base interactions energy: -514.354 where: short stacking energy: -214.513 Base-Backbone interact. energy: -2.430 local terms energy: -258.816732 where: bonds (distance) C4'-P energy: -58.000 bonds (distance) P-C4' energy: -62.130 flat angles C4'-P-C4' energy: -55.825 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 4.507 (S_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: 200 Temperature: 1.300000 Total energy: -731.471533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.471533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.392110 (E_RNA) where: Base-Base interactions energy: -493.398 where: short stacking energy: -214.293 Base-Backbone interact. energy: -0.628 local terms energy: -245.366359 where: bonds (distance) C4'-P energy: -50.898 bonds (distance) P-C4' energy: -63.739 flat angles C4'-P-C4' energy: -51.374 flat angles P-C4'-P energy: -33.710 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: 7.921 (S_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: 200 Temperature: 1.350000 Total energy: -752.380672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.380672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.940984 (E_RNA) where: Base-Base interactions energy: -526.696 where: short stacking energy: -217.813 Base-Backbone interact. energy: 2.643 local terms energy: -232.888886 where: bonds (distance) C4'-P energy: -54.727 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -46.642 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -54.857 Dist. restrs. and SS energy: 4.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1152.937080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.937080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.132982 (E_RNA) where: Base-Base interactions energy: -816.467 where: short stacking energy: -337.430 Base-Backbone interact. energy: -1.240 local terms energy: -337.425888 where: bonds (distance) C4'-P energy: -60.179 bonds (distance) P-C4' energy: -62.709 flat angles C4'-P-C4' energy: -68.251 flat angles P-C4'-P energy: -52.454 tors. eta vs tors. theta energy: -93.833 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1103.564874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.564874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.186450 (E_RNA) where: Base-Base interactions energy: -762.433 where: short stacking energy: -316.095 Base-Backbone interact. energy: -3.455 local terms energy: -344.298355 where: bonds (distance) C4'-P energy: -59.941 bonds (distance) P-C4' energy: -65.796 flat angles C4'-P-C4' energy: -76.174 flat angles P-C4'-P energy: -56.176 tors. eta vs tors. theta energy: -86.212 Dist. restrs. and SS energy: 6.622 (S_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: 201 Temperature: 1.000000 Total energy: -1060.852102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.852102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.813292 (E_RNA) where: Base-Base interactions energy: -729.611 where: short stacking energy: -320.355 Base-Backbone interact. energy: -1.908 local terms energy: -335.294333 where: bonds (distance) C4'-P energy: -57.483 bonds (distance) P-C4' energy: -64.679 flat angles C4'-P-C4' energy: -74.274 flat angles P-C4'-P energy: -53.835 tors. eta vs tors. theta energy: -85.023 Dist. restrs. and SS energy: 5.961 (S_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: -995.093968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.093968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.023945 (E_RNA) where: Base-Base interactions energy: -681.705 where: short stacking energy: -312.172 Base-Backbone interact. energy: -0.285 local terms energy: -320.034159 where: bonds (distance) C4'-P energy: -53.410 bonds (distance) P-C4' energy: -66.043 flat angles C4'-P-C4' energy: -77.314 flat angles P-C4'-P energy: -39.412 tors. eta vs tors. theta energy: -83.856 Dist. restrs. and SS energy: 6.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -973.525597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.525597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.455395 (E_RNA) where: Base-Base interactions energy: -665.636 where: short stacking energy: -283.947 Base-Backbone interact. energy: -1.084 local terms energy: -308.735952 where: bonds (distance) C4'-P energy: -44.703 bonds (distance) P-C4' energy: -62.664 flat angles C4'-P-C4' energy: -66.392 flat angles P-C4'-P energy: -50.716 tors. eta vs tors. theta energy: -84.260 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -930.524915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.524915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.334566 (E_RNA) where: Base-Base interactions energy: -636.353 where: short stacking energy: -275.236 Base-Backbone interact. energy: -0.472 local terms energy: -300.509400 where: bonds (distance) C4'-P energy: -61.083 bonds (distance) P-C4' energy: -53.751 flat angles C4'-P-C4' energy: -61.002 flat angles P-C4'-P energy: -44.085 tors. eta vs tors. theta energy: -80.588 Dist. restrs. and SS energy: 6.810 (S_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: 201 Temperature: 1.200000 Total energy: -879.860747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.860747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.207285 (E_RNA) where: Base-Base interactions energy: -597.408 where: short stacking energy: -271.254 Base-Backbone interact. energy: 0.269 local terms energy: -284.067947 where: bonds (distance) C4'-P energy: -53.752 bonds (distance) P-C4' energy: -59.048 flat angles C4'-P-C4' energy: -62.676 flat angles P-C4'-P energy: -35.175 tors. eta vs tors. theta energy: -73.418 Dist. restrs. and SS energy: 1.347 (S_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: 201 Temperature: 1.250000 Total energy: -782.114790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.114790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.198085 (E_RNA) where: Base-Base interactions energy: -557.289 where: short stacking energy: -234.988 Base-Backbone interact. energy: -1.038 local terms energy: -224.870798 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -42.001 flat angles C4'-P-C4' energy: -63.295 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 1.083 (S_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: 201 Temperature: 1.300000 Total energy: -708.732563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.732563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.418938 (E_RNA) where: Base-Base interactions energy: -487.385 where: short stacking energy: -205.002 Base-Backbone interact. energy: -0.655 local terms energy: -224.378940 where: bonds (distance) C4'-P energy: -51.791 bonds (distance) P-C4' energy: -54.945 flat angles C4'-P-C4' energy: -51.498 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -41.699 Dist. restrs. and SS energy: 3.686 (S_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: 201 Temperature: 1.350000 Total energy: -771.195843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.195843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.075492 (E_RNA) where: Base-Base interactions energy: -535.847 where: short stacking energy: -213.654 Base-Backbone interact. energy: -2.056 local terms energy: -235.172537 where: bonds (distance) C4'-P energy: -47.991 bonds (distance) P-C4' energy: -61.921 flat angles C4'-P-C4' energy: -48.775 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1124.102411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.102411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.800276 (E_RNA) where: Base-Base interactions energy: -769.510 where: short stacking energy: -323.421 Base-Backbone interact. energy: -1.537 local terms energy: -357.752537 where: bonds (distance) C4'-P energy: -68.993 bonds (distance) P-C4' energy: -69.921 flat angles C4'-P-C4' energy: -72.222 flat angles P-C4'-P energy: -51.078 tors. eta vs tors. theta energy: -95.539 Dist. restrs. and SS energy: 4.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1127.948315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.948315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.737765 (E_RNA) where: Base-Base interactions energy: -778.989 where: short stacking energy: -311.408 Base-Backbone interact. energy: 0.302 local terms energy: -351.050609 where: bonds (distance) C4'-P energy: -64.991 bonds (distance) P-C4' energy: -63.154 flat angles C4'-P-C4' energy: -72.577 flat angles P-C4'-P energy: -48.191 tors. eta vs tors. theta energy: -102.137 Dist. restrs. and SS energy: 1.789 (S_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: 202 Temperature: 1.000000 Total energy: -1040.416148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.416148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.062783 (E_RNA) where: Base-Base interactions energy: -709.936 where: short stacking energy: -299.222 Base-Backbone interact. energy: -1.937 local terms energy: -335.190028 where: bonds (distance) C4'-P energy: -64.662 bonds (distance) P-C4' energy: -68.210 flat angles C4'-P-C4' energy: -70.453 flat angles P-C4'-P energy: -51.725 tors. eta vs tors. theta energy: -80.140 Dist. restrs. and SS energy: 6.647 (S_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: -993.072663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.072663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.291685 (E_RNA) where: Base-Base interactions energy: -689.883 where: short stacking energy: -302.718 Base-Backbone interact. energy: -1.750 local terms energy: -307.657811 where: bonds (distance) C4'-P energy: -49.768 bonds (distance) P-C4' energy: -61.816 flat angles C4'-P-C4' energy: -67.743 flat angles P-C4'-P energy: -46.012 tors. eta vs tors. theta energy: -82.319 Dist. restrs. and SS energy: 6.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -958.382062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.382062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.134046 (E_RNA) where: Base-Base interactions energy: -658.187 where: short stacking energy: -253.645 Base-Backbone interact. energy: 1.339 local terms energy: -303.286520 where: bonds (distance) C4'-P energy: -57.212 bonds (distance) P-C4' energy: -58.601 flat angles C4'-P-C4' energy: -68.399 flat angles P-C4'-P energy: -46.176 tors. eta vs tors. theta energy: -72.898 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -926.087126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.087126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.573404 (E_RNA) where: Base-Base interactions energy: -625.273 where: short stacking energy: -275.339 Base-Backbone interact. energy: -3.400 local terms energy: -302.900787 where: bonds (distance) C4'-P energy: -55.899 bonds (distance) P-C4' energy: -55.146 flat angles C4'-P-C4' energy: -69.067 flat angles P-C4'-P energy: -39.235 tors. eta vs tors. theta energy: -83.554 Dist. restrs. and SS energy: 5.486 (S_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: 202 Temperature: 1.200000 Total energy: -845.091228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.091228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.648359 (E_RNA) where: Base-Base interactions energy: -589.087 where: short stacking energy: -247.023 Base-Backbone interact. energy: -2.293 local terms energy: -254.269212 where: bonds (distance) C4'-P energy: -56.449 bonds (distance) P-C4' energy: -36.970 flat angles C4'-P-C4' energy: -60.870 flat angles P-C4'-P energy: -47.727 tors. eta vs tors. theta energy: -52.253 Dist. restrs. and SS energy: 0.557 (S_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: 202 Temperature: 1.250000 Total energy: -813.698751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.698751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.572423 (E_RNA) where: Base-Base interactions energy: -562.256 where: short stacking energy: -237.800 Base-Backbone interact. energy: -0.980 local terms energy: -251.336508 where: bonds (distance) C4'-P energy: -52.952 bonds (distance) P-C4' energy: -48.812 flat angles C4'-P-C4' energy: -53.861 flat angles P-C4'-P energy: -38.220 tors. eta vs tors. theta energy: -57.491 Dist. restrs. and SS energy: 0.874 (S_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: 202 Temperature: 1.300000 Total energy: -795.322816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.322816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.871651 (E_RNA) where: Base-Base interactions energy: -537.351 where: short stacking energy: -230.819 Base-Backbone interact. energy: 0.032 local terms energy: -259.552479 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -56.817 flat angles C4'-P-C4' energy: -57.134 flat angles P-C4'-P energy: -41.892 tors. eta vs tors. theta energy: -57.066 Dist. restrs. and SS energy: 1.549 (S_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: -724.238409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.238409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.558459 (E_RNA) where: Base-Base interactions energy: -486.321 where: short stacking energy: -211.949 Base-Backbone interact. energy: -2.013 local terms energy: -240.224510 where: bonds (distance) C4'-P energy: -62.089 bonds (distance) P-C4' energy: -50.721 flat angles C4'-P-C4' energy: -55.722 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1118.946375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.946375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.695415 (E_RNA) where: Base-Base interactions energy: -774.763 where: short stacking energy: -330.863 Base-Backbone interact. energy: -1.299 local terms energy: -348.633019 where: bonds (distance) C4'-P energy: -65.647 bonds (distance) P-C4' energy: -62.347 flat angles C4'-P-C4' energy: -72.060 flat angles P-C4'-P energy: -52.184 tors. eta vs tors. theta energy: -96.395 Dist. restrs. and SS energy: 5.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1125.145712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.145712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.267999 (E_RNA) where: Base-Base interactions energy: -781.288 where: short stacking energy: -321.318 Base-Backbone interact. energy: -0.688 local terms energy: -345.291918 where: bonds (distance) C4'-P energy: -59.662 bonds (distance) P-C4' energy: -59.787 flat angles C4'-P-C4' energy: -75.792 flat angles P-C4'-P energy: -55.650 tors. eta vs tors. theta energy: -94.402 Dist. restrs. and SS energy: 2.122 (S_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: 203 Temperature: 1.000000 Total energy: -1039.704643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.704643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.182504 (E_RNA) where: Base-Base interactions energy: -719.363 where: short stacking energy: -312.347 Base-Backbone interact. energy: -3.297 local terms energy: -323.523256 where: bonds (distance) C4'-P energy: -63.546 bonds (distance) P-C4' energy: -54.879 flat angles C4'-P-C4' energy: -67.258 flat angles P-C4'-P energy: -41.580 tors. eta vs tors. theta energy: -96.261 Dist. restrs. and SS energy: 6.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -992.664348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.664348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.676680 (E_RNA) where: Base-Base interactions energy: -676.900 where: short stacking energy: -285.826 Base-Backbone interact. energy: -0.178 local terms energy: -317.598418 where: bonds (distance) C4'-P energy: -56.371 bonds (distance) P-C4' energy: -58.932 flat angles C4'-P-C4' energy: -69.545 flat angles P-C4'-P energy: -49.999 tors. eta vs tors. theta energy: -82.751 Dist. restrs. and SS energy: 2.012 (S_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: 203 Temperature: 1.100000 Total energy: -941.466320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.466320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.181391 (E_RNA) where: Base-Base interactions energy: -642.876 where: short stacking energy: -285.853 Base-Backbone interact. energy: -1.315 local terms energy: -302.990862 where: bonds (distance) C4'-P energy: -64.667 bonds (distance) P-C4' energy: -53.398 flat angles C4'-P-C4' energy: -55.060 flat angles P-C4'-P energy: -50.896 tors. eta vs tors. theta energy: -78.970 Dist. restrs. and SS energy: 5.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -931.397422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.397422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.999044 (E_RNA) where: Base-Base interactions energy: -642.698 where: short stacking energy: -257.044 Base-Backbone interact. energy: 0.336 local terms energy: -295.637203 where: bonds (distance) C4'-P energy: -51.842 bonds (distance) P-C4' energy: -70.568 flat angles C4'-P-C4' energy: -57.793 flat angles P-C4'-P energy: -38.715 tors. eta vs tors. theta energy: -76.720 Dist. restrs. and SS energy: 6.602 (S_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: 203 Temperature: 1.200000 Total energy: -873.650173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.650173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.885540 (E_RNA) where: Base-Base interactions energy: -600.197 where: short stacking energy: -254.160 Base-Backbone interact. energy: -0.715 local terms energy: -273.973629 where: bonds (distance) C4'-P energy: -50.760 bonds (distance) P-C4' energy: -63.968 flat angles C4'-P-C4' energy: -58.392 flat angles P-C4'-P energy: -38.492 tors. eta vs tors. theta energy: -62.362 Dist. restrs. and SS energy: 1.235 (S_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: 203 Temperature: 1.250000 Total energy: -832.586982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.586982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.280444 (E_RNA) where: Base-Base interactions energy: -571.992 where: short stacking energy: -232.841 Base-Backbone interact. energy: -0.755 local terms energy: -260.533089 where: bonds (distance) C4'-P energy: -51.913 bonds (distance) P-C4' energy: -47.486 flat angles C4'-P-C4' energy: -55.814 flat angles P-C4'-P energy: -43.616 tors. eta vs tors. theta energy: -61.703 Dist. restrs. and SS energy: 0.693 (S_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: 203 Temperature: 1.300000 Total energy: -769.108523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.108523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.489163 (E_RNA) where: Base-Base interactions energy: -521.414 where: short stacking energy: -220.093 Base-Backbone interact. energy: -0.741 local terms energy: -248.333718 where: bonds (distance) C4'-P energy: -50.970 bonds (distance) P-C4' energy: -52.505 flat angles C4'-P-C4' energy: -57.919 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -54.282 Dist. restrs. and SS energy: 1.381 (S_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: -709.837063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.837063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.794715 (E_RNA) where: Base-Base interactions energy: -482.672 where: short stacking energy: -196.407 Base-Backbone interact. energy: -0.573 local terms energy: -232.549859 where: bonds (distance) C4'-P energy: -50.557 bonds (distance) P-C4' energy: -55.425 flat angles C4'-P-C4' energy: -45.728 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 5.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1139.548258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.548258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.462063 (E_RNA) where: Base-Base interactions energy: -779.050 where: short stacking energy: -328.855 Base-Backbone interact. energy: 0.900 local terms energy: -363.312449 where: bonds (distance) C4'-P energy: -72.514 bonds (distance) P-C4' energy: -66.916 flat angles C4'-P-C4' energy: -69.770 flat angles P-C4'-P energy: -54.910 tors. eta vs tors. theta energy: -99.202 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1087.312647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.312647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.758939 (E_RNA) where: Base-Base interactions energy: -765.563 where: short stacking energy: -312.139 Base-Backbone interact. energy: -1.119 local terms energy: -327.076538 where: bonds (distance) C4'-P energy: -55.592 bonds (distance) P-C4' energy: -60.106 flat angles C4'-P-C4' energy: -71.342 flat angles P-C4'-P energy: -42.602 tors. eta vs tors. theta energy: -97.435 Dist. restrs. and SS energy: 6.446 (S_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: 204 Temperature: 1.000000 Total energy: -1040.009126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.009126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.090345 (E_RNA) where: Base-Base interactions energy: -725.178 where: short stacking energy: -316.935 Base-Backbone interact. energy: 0.588 local terms energy: -321.500156 where: bonds (distance) C4'-P energy: -54.518 bonds (distance) P-C4' energy: -59.622 flat angles C4'-P-C4' energy: -69.759 flat angles P-C4'-P energy: -47.549 tors. eta vs tors. theta energy: -90.052 Dist. restrs. and SS energy: 6.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -966.998443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.998443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.646663 (E_RNA) where: Base-Base interactions energy: -655.355 where: short stacking energy: -271.450 Base-Backbone interact. energy: -0.364 local terms energy: -312.927305 where: bonds (distance) C4'-P energy: -64.309 bonds (distance) P-C4' energy: -58.157 flat angles C4'-P-C4' energy: -64.635 flat angles P-C4'-P energy: -50.322 tors. eta vs tors. theta energy: -75.504 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. 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: -971.697814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.697814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.669785 (E_RNA) where: Base-Base interactions energy: -669.404 where: short stacking energy: -279.059 Base-Backbone interact. energy: -0.640 local terms energy: -308.625153 where: bonds (distance) C4'-P energy: -49.882 bonds (distance) P-C4' energy: -61.118 flat angles C4'-P-C4' energy: -71.023 flat angles P-C4'-P energy: -48.110 tors. eta vs tors. theta energy: -78.493 Dist. restrs. and SS energy: 6.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -933.119654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.119654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.084222 (E_RNA) where: Base-Base interactions energy: -642.567 where: short stacking energy: -274.818 Base-Backbone interact. energy: 5.792 local terms energy: -303.309055 where: bonds (distance) C4'-P energy: -59.522 bonds (distance) P-C4' energy: -71.111 flat angles C4'-P-C4' energy: -62.229 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -75.531 Dist. restrs. and SS energy: 6.965 (S_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: 204 Temperature: 1.200000 Total energy: -846.343322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.343322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.809497 (E_RNA) where: Base-Base interactions energy: -577.493 where: short stacking energy: -256.733 Base-Backbone interact. energy: -2.884 local terms energy: -267.432906 where: bonds (distance) C4'-P energy: -46.732 bonds (distance) P-C4' energy: -57.093 flat angles C4'-P-C4' energy: -62.892 flat angles P-C4'-P energy: -38.920 tors. eta vs tors. theta energy: -61.796 Dist. restrs. and SS energy: 1.466 (S_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: 204 Temperature: 1.250000 Total energy: -796.915119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.915119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.484174 (E_RNA) where: Base-Base interactions energy: -536.416 where: short stacking energy: -223.673 Base-Backbone interact. energy: -0.669 local terms energy: -264.399117 where: bonds (distance) C4'-P energy: -53.501 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -60.320 flat angles P-C4'-P energy: -48.892 tors. eta vs tors. theta energy: -57.191 Dist. restrs. and SS energy: 4.569 (S_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: -750.440419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.440419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.414517 (E_RNA) where: Base-Base interactions energy: -519.617 where: short stacking energy: -220.548 Base-Backbone interact. energy: -0.750 local terms energy: -243.046919 where: bonds (distance) C4'-P energy: -52.441 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -53.975 flat angles P-C4'-P energy: -37.084 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 12.974 (S_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: 204 Temperature: 1.350000 Total energy: -774.810399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.810399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.645622 (E_RNA) where: Base-Base interactions energy: -529.820 where: short stacking energy: -225.357 Base-Backbone interact. energy: -0.767 local terms energy: -249.057898 where: bonds (distance) C4'-P energy: -50.423 bonds (distance) P-C4' energy: -53.611 flat angles C4'-P-C4' energy: -56.054 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -54.034 Dist. restrs. and SS energy: 4.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1145.156261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.156261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.805593 (E_RNA) where: Base-Base interactions energy: -780.850 where: short stacking energy: -331.216 Base-Backbone interact. energy: -0.514 local terms energy: -365.441176 where: bonds (distance) C4'-P energy: -68.342 bonds (distance) P-C4' energy: -63.872 flat angles C4'-P-C4' energy: -80.818 flat angles P-C4'-P energy: -53.920 tors. eta vs tors. theta energy: -98.489 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1096.680183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.680183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.121528 (E_RNA) where: Base-Base interactions energy: -772.117 where: short stacking energy: -329.990 Base-Backbone interact. energy: -2.214 local terms energy: -328.789886 where: bonds (distance) C4'-P energy: -63.070 bonds (distance) P-C4' energy: -58.611 flat angles C4'-P-C4' energy: -68.515 flat angles P-C4'-P energy: -49.886 tors. eta vs tors. theta energy: -88.709 Dist. restrs. and SS energy: 6.441 (S_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: 205 Temperature: 1.000000 Total energy: -1035.744265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.744265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.386224 (E_RNA) where: Base-Base interactions energy: -693.107 where: short stacking energy: -314.137 Base-Backbone interact. energy: -3.079 local terms energy: -345.200345 where: bonds (distance) C4'-P energy: -64.073 bonds (distance) P-C4' energy: -60.484 flat angles C4'-P-C4' energy: -69.756 flat angles P-C4'-P energy: -52.296 tors. eta vs tors. theta energy: -98.591 Dist. restrs. and SS energy: 5.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -973.034399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.034399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.459514 (E_RNA) where: Base-Base interactions energy: -674.003 where: short stacking energy: -281.010 Base-Backbone interact. energy: -1.727 local terms energy: -304.729497 where: bonds (distance) C4'-P energy: -57.226 bonds (distance) P-C4' energy: -58.500 flat angles C4'-P-C4' energy: -73.301 flat angles P-C4'-P energy: -47.809 tors. eta vs tors. theta energy: -67.894 Dist. restrs. and SS energy: 7.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -991.058723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.058723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.002989 (E_RNA) where: Base-Base interactions energy: -690.403 where: short stacking energy: -295.525 Base-Backbone interact. energy: -1.681 local terms energy: -300.918865 where: bonds (distance) C4'-P energy: -50.477 bonds (distance) P-C4' energy: -52.421 flat angles C4'-P-C4' energy: -73.523 flat angles P-C4'-P energy: -41.025 tors. eta vs tors. theta energy: -83.472 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -922.319472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.319472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.980706 (E_RNA) where: Base-Base interactions energy: -635.055 where: short stacking energy: -269.853 Base-Backbone interact. energy: -1.388 local terms energy: -292.537369 where: bonds (distance) C4'-P energy: -48.541 bonds (distance) P-C4' energy: -58.390 flat angles C4'-P-C4' energy: -71.552 flat angles P-C4'-P energy: -33.594 tors. eta vs tors. theta energy: -80.460 Dist. restrs. and SS energy: 6.661 (S_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: 205 Temperature: 1.200000 Total energy: -882.398738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.398738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.927138 (E_RNA) where: Base-Base interactions energy: -606.540 where: short stacking energy: -247.260 Base-Backbone interact. energy: -1.028 local terms energy: -275.359720 where: bonds (distance) C4'-P energy: -57.662 bonds (distance) P-C4' energy: -48.953 flat angles C4'-P-C4' energy: -60.273 flat angles P-C4'-P energy: -38.194 tors. eta vs tors. theta energy: -70.278 Dist. restrs. and SS energy: 0.528 (S_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: 205 Temperature: 1.250000 Total energy: -759.313458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.313458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.768156 (E_RNA) where: Base-Base interactions energy: -507.310 where: short stacking energy: -213.741 Base-Backbone interact. energy: 2.339 local terms energy: -257.797626 where: bonds (distance) C4'-P energy: -51.802 bonds (distance) P-C4' energy: -53.133 flat angles C4'-P-C4' energy: -58.139 flat angles P-C4'-P energy: -41.470 tors. eta vs tors. theta energy: -53.254 Dist. restrs. and SS energy: 3.455 (S_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: 205 Temperature: 1.300000 Total energy: -758.259995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.259995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.177012 (E_RNA) where: Base-Base interactions energy: -509.765 where: short stacking energy: -207.070 Base-Backbone interact. energy: -1.907 local terms energy: -262.504300 where: bonds (distance) C4'-P energy: -52.776 bonds (distance) P-C4' energy: -54.430 flat angles C4'-P-C4' energy: -65.717 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -58.263 Dist. restrs. and SS energy: 15.917 (S_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: 205 Temperature: 1.350000 Total energy: -708.537573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.537573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.759385 (E_RNA) where: Base-Base interactions energy: -484.205 where: short stacking energy: -197.548 Base-Backbone interact. energy: 0.457 local terms energy: -230.011019 where: bonds (distance) C4'-P energy: -43.330 bonds (distance) P-C4' energy: -51.754 flat angles C4'-P-C4' energy: -55.659 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 5.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1140.646568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.646568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.299279 (E_RNA) where: Base-Base interactions energy: -770.407 where: short stacking energy: -333.615 Base-Backbone interact. energy: -1.852 local terms energy: -370.040363 where: bonds (distance) C4'-P energy: -69.796 bonds (distance) P-C4' energy: -66.687 flat angles C4'-P-C4' energy: -82.065 flat angles P-C4'-P energy: -49.302 tors. eta vs tors. theta energy: -102.189 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1086.120606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.120606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.431195 (E_RNA) where: Base-Base interactions energy: -753.246 where: short stacking energy: -326.698 Base-Backbone interact. energy: -1.228 local terms energy: -337.957089 where: bonds (distance) C4'-P energy: -62.851 bonds (distance) P-C4' energy: -60.778 flat angles C4'-P-C4' energy: -69.716 flat angles P-C4'-P energy: -48.148 tors. eta vs tors. theta energy: -96.465 Dist. restrs. and SS energy: 6.311 (S_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: 206 Temperature: 1.000000 Total energy: -1021.935304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.935304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.285783 (E_RNA) where: Base-Base interactions energy: -693.431 where: short stacking energy: -317.223 Base-Backbone interact. energy: -0.993 local terms energy: -333.862407 where: bonds (distance) C4'-P energy: -66.785 bonds (distance) P-C4' energy: -59.918 flat angles C4'-P-C4' energy: -66.946 flat angles P-C4'-P energy: -47.048 tors. eta vs tors. theta energy: -93.165 Dist. restrs. and SS energy: 6.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1001.430322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.430322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.207383 (E_RNA) where: Base-Base interactions energy: -688.969 where: short stacking energy: -295.623 Base-Backbone interact. energy: -0.632 local terms energy: -317.606594 where: bonds (distance) C4'-P energy: -55.037 bonds (distance) P-C4' energy: -63.049 flat angles C4'-P-C4' energy: -68.062 flat angles P-C4'-P energy: -50.222 tors. eta vs tors. theta energy: -81.237 Dist. restrs. and SS energy: 5.777 (S_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: 206 Temperature: 1.100000 Total energy: -949.694241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.694241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.291897 (E_RNA) where: Base-Base interactions energy: -645.772 where: short stacking energy: -280.724 Base-Backbone interact. energy: -1.359 local terms energy: -309.160879 where: bonds (distance) C4'-P energy: -45.038 bonds (distance) P-C4' energy: -72.080 flat angles C4'-P-C4' energy: -69.718 flat angles P-C4'-P energy: -48.713 tors. eta vs tors. theta energy: -73.611 Dist. restrs. and SS energy: 6.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -922.030490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.030490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.353131 (E_RNA) where: Base-Base interactions energy: -650.198 where: short stacking energy: -266.699 Base-Backbone interact. energy: -0.530 local terms energy: -273.625443 where: bonds (distance) C4'-P energy: -57.490 bonds (distance) P-C4' energy: -47.877 flat angles C4'-P-C4' energy: -63.744 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -69.462 Dist. restrs. and SS energy: 2.323 (S_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: 206 Temperature: 1.200000 Total energy: -895.867000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.867000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.109530 (E_RNA) where: Base-Base interactions energy: -637.980 where: short stacking energy: -274.954 Base-Backbone interact. energy: -0.951 local terms energy: -257.179107 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -50.110 flat angles C4'-P-C4' energy: -59.896 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -66.594 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -779.444390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.444390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.435690 (E_RNA) where: Base-Base interactions energy: -517.228 where: short stacking energy: -205.444 Base-Backbone interact. energy: 0.106 local terms energy: -265.313451 where: bonds (distance) C4'-P energy: -64.357 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -61.998 flat angles P-C4'-P energy: -36.659 tors. eta vs tors. theta energy: -54.435 Dist. restrs. and SS energy: 2.991 (S_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: 206 Temperature: 1.300000 Total energy: -801.527696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.527696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.738958 (E_RNA) where: Base-Base interactions energy: -552.107 where: short stacking energy: -231.111 Base-Backbone interact. energy: -1.342 local terms energy: -248.289972 where: bonds (distance) C4'-P energy: -35.463 bonds (distance) P-C4' energy: -60.164 flat angles C4'-P-C4' energy: -57.979 flat angles P-C4'-P energy: -33.216 tors. eta vs tors. theta energy: -61.468 Dist. restrs. and SS energy: 0.211 (S_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: 206 Temperature: 1.350000 Total energy: -754.388170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.388170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.612090 (E_RNA) where: Base-Base interactions energy: -505.173 where: short stacking energy: -210.283 Base-Backbone interact. energy: -2.907 local terms energy: -248.532851 where: bonds (distance) C4'-P energy: -53.454 bonds (distance) P-C4' energy: -47.253 flat angles C4'-P-C4' energy: -55.714 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -55.347 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1141.150401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.150401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.168506 (E_RNA) where: Base-Base interactions energy: -794.525 where: short stacking energy: -345.090 Base-Backbone interact. energy: -1.264 local terms energy: -347.379523 where: bonds (distance) C4'-P energy: -60.112 bonds (distance) P-C4' energy: -66.657 flat angles C4'-P-C4' energy: -72.673 flat angles P-C4'-P energy: -48.178 tors. eta vs tors. theta energy: -99.760 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1089.909778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.909778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.768624 (E_RNA) where: Base-Base interactions energy: -746.329 where: short stacking energy: -301.236 Base-Backbone interact. energy: -1.099 local terms energy: -348.341055 where: bonds (distance) C4'-P energy: -71.949 bonds (distance) P-C4' energy: -71.704 flat angles C4'-P-C4' energy: -75.123 flat angles P-C4'-P energy: -42.787 tors. eta vs tors. theta energy: -86.779 Dist. restrs. and SS energy: 5.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1043.017890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.017890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.855301 (E_RNA) where: Base-Base interactions energy: -727.057 where: short stacking energy: -322.285 Base-Backbone interact. energy: -1.077 local terms energy: -321.721973 where: bonds (distance) C4'-P energy: -57.964 bonds (distance) P-C4' energy: -54.984 flat angles C4'-P-C4' energy: -72.555 flat angles P-C4'-P energy: -41.225 tors. eta vs tors. theta energy: -94.994 Dist. restrs. and SS energy: 6.837 (S_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: -979.319529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.319529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.225243 (E_RNA) where: Base-Base interactions energy: -668.880 where: short stacking energy: -302.531 Base-Backbone interact. energy: 0.282 local terms energy: -317.626501 where: bonds (distance) C4'-P energy: -59.980 bonds (distance) P-C4' energy: -46.621 flat angles C4'-P-C4' energy: -74.106 flat angles P-C4'-P energy: -43.230 tors. eta vs tors. theta energy: -93.690 Dist. restrs. and SS energy: 6.906 (S_DIST_RNA) chem. 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: -966.899252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.899252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.105698 (E_RNA) where: Base-Base interactions energy: -661.887 where: short stacking energy: -271.750 Base-Backbone interact. energy: -0.515 local terms energy: -311.704114 where: bonds (distance) C4'-P energy: -62.917 bonds (distance) P-C4' energy: -53.407 flat angles C4'-P-C4' energy: -68.017 flat angles P-C4'-P energy: -46.259 tors. eta vs tors. theta energy: -81.104 Dist. restrs. and SS energy: 7.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -937.959152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.959152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.270818 (E_RNA) where: Base-Base interactions energy: -656.973 where: short stacking energy: -286.776 Base-Backbone interact. energy: 0.371 local terms energy: -282.668801 where: bonds (distance) C4'-P energy: -55.817 bonds (distance) P-C4' energy: -60.588 flat angles C4'-P-C4' energy: -54.159 flat angles P-C4'-P energy: -40.507 tors. eta vs tors. theta energy: -71.598 Dist. restrs. and SS energy: 1.312 (S_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: 207 Temperature: 1.200000 Total energy: -876.577906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.577906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.686958 (E_RNA) where: Base-Base interactions energy: -591.277 where: short stacking energy: -254.381 Base-Backbone interact. energy: 0.564 local terms energy: -285.973746 where: bonds (distance) C4'-P energy: -64.660 bonds (distance) P-C4' energy: -46.557 flat angles C4'-P-C4' energy: -58.920 flat angles P-C4'-P energy: -49.519 tors. eta vs tors. theta energy: -66.317 Dist. restrs. and SS energy: 0.109 (S_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: 207 Temperature: 1.250000 Total energy: -828.267316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.267316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.084707 (E_RNA) where: Base-Base interactions energy: -565.087 where: short stacking energy: -238.377 Base-Backbone interact. energy: 1.808 local terms energy: -265.805661 where: bonds (distance) C4'-P energy: -50.441 bonds (distance) P-C4' energy: -55.781 flat angles C4'-P-C4' energy: -60.196 flat angles P-C4'-P energy: -39.665 tors. eta vs tors. theta energy: -59.723 Dist. restrs. and SS energy: 0.817 (S_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: 207 Temperature: 1.300000 Total energy: -786.387794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.387794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.543245 (E_RNA) where: Base-Base interactions energy: -548.348 where: short stacking energy: -213.701 Base-Backbone interact. energy: 0.426 local terms energy: -240.621399 where: bonds (distance) C4'-P energy: -55.257 bonds (distance) P-C4' energy: -51.796 flat angles C4'-P-C4' energy: -61.849 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: 2.155 (S_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: 207 Temperature: 1.350000 Total energy: -731.193958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.193958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.726030 (E_RNA) where: Base-Base interactions energy: -501.529 where: short stacking energy: -212.411 Base-Backbone interact. energy: 6.684 local terms energy: -239.880966 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -48.999 flat angles C4'-P-C4' energy: -53.045 flat angles P-C4'-P energy: -44.094 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1114.537162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.537162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.328973 (E_RNA) where: Base-Base interactions energy: -770.528 where: short stacking energy: -325.841 Base-Backbone interact. energy: -0.576 local terms energy: -345.224757 where: bonds (distance) C4'-P energy: -61.385 bonds (distance) P-C4' energy: -63.987 flat angles C4'-P-C4' energy: -77.004 flat angles P-C4'-P energy: -48.859 tors. eta vs tors. theta energy: -93.990 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1106.627557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.627557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.088712 (E_RNA) where: Base-Base interactions energy: -781.748 where: short stacking energy: -335.655 Base-Backbone interact. energy: -1.625 local terms energy: -329.715910 where: bonds (distance) C4'-P energy: -63.895 bonds (distance) P-C4' energy: -57.897 flat angles C4'-P-C4' energy: -61.424 flat angles P-C4'-P energy: -46.623 tors. eta vs tors. theta energy: -99.876 Dist. restrs. and SS energy: 6.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1049.791236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.791236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.540888 (E_RNA) where: Base-Base interactions energy: -731.956 where: short stacking energy: -327.279 Base-Backbone interact. energy: -1.104 local terms energy: -323.480302 where: bonds (distance) C4'-P energy: -55.915 bonds (distance) P-C4' energy: -61.701 flat angles C4'-P-C4' energy: -62.502 flat angles P-C4'-P energy: -49.651 tors. eta vs tors. theta energy: -93.712 Dist. restrs. and SS energy: 6.750 (S_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: -982.412661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.412661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.138398 (E_RNA) where: Base-Base interactions energy: -656.839 where: short stacking energy: -306.321 Base-Backbone interact. energy: -0.658 local terms energy: -330.641840 where: bonds (distance) C4'-P energy: -59.461 bonds (distance) P-C4' energy: -60.683 flat angles C4'-P-C4' energy: -71.418 flat angles P-C4'-P energy: -47.957 tors. eta vs tors. theta energy: -91.123 Dist. restrs. and SS energy: 5.726 (S_DIST_RNA) chem. 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: -947.820491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.820491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.930938 (E_RNA) where: Base-Base interactions energy: -648.462 where: short stacking energy: -254.843 Base-Backbone interact. energy: -0.588 local terms energy: -305.881287 where: bonds (distance) C4'-P energy: -63.508 bonds (distance) P-C4' energy: -59.842 flat angles C4'-P-C4' energy: -67.027 flat angles P-C4'-P energy: -44.126 tors. eta vs tors. theta energy: -71.378 Dist. restrs. and SS energy: 7.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -938.871888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.871888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.202355 (E_RNA) where: Base-Base interactions energy: -646.905 where: short stacking energy: -263.680 Base-Backbone interact. energy: -0.680 local terms energy: -293.617431 where: bonds (distance) C4'-P energy: -63.806 bonds (distance) P-C4' energy: -58.888 flat angles C4'-P-C4' energy: -58.982 flat angles P-C4'-P energy: -41.809 tors. eta vs tors. theta energy: -70.132 Dist. restrs. and SS energy: 2.330 (S_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: 208 Temperature: 1.200000 Total energy: -864.029017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.029017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.888784 (E_RNA) where: Base-Base interactions energy: -593.636 where: short stacking energy: -254.670 Base-Backbone interact. energy: -0.446 local terms energy: -270.807282 where: bonds (distance) C4'-P energy: -52.217 bonds (distance) P-C4' energy: -57.916 flat angles C4'-P-C4' energy: -61.547 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -66.669 Dist. restrs. and SS energy: 0.860 (S_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: 208 Temperature: 1.250000 Total energy: -834.547274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.547274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.744470 (E_RNA) where: Base-Base interactions energy: -575.006 where: short stacking energy: -246.534 Base-Backbone interact. energy: -1.405 local terms energy: -263.333217 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -57.811 flat angles C4'-P-C4' energy: -57.728 flat angles P-C4'-P energy: -37.783 tors. eta vs tors. theta energy: -65.288 Dist. restrs. and SS energy: 5.197 (S_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: 208 Temperature: 1.300000 Total energy: -764.645404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.645404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.584794 (E_RNA) where: Base-Base interactions energy: -509.257 where: short stacking energy: -222.069 Base-Backbone interact. energy: 3.907 local terms energy: -262.233953 where: bonds (distance) C4'-P energy: -56.931 bonds (distance) P-C4' energy: -57.529 flat angles C4'-P-C4' energy: -58.022 flat angles P-C4'-P energy: -39.324 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 2.939 (S_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: 208 Temperature: 1.350000 Total energy: -726.366119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.366119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.288504 (E_RNA) where: Base-Base interactions energy: -482.020 where: short stacking energy: -194.667 Base-Backbone interact. energy: -0.572 local terms energy: -250.696869 where: bonds (distance) C4'-P energy: -46.063 bonds (distance) P-C4' energy: -47.333 flat angles C4'-P-C4' energy: -63.175 flat angles P-C4'-P energy: -43.953 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 6.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1128.678236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.678236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.343083 (E_RNA) where: Base-Base interactions energy: -778.326 where: short stacking energy: -333.436 Base-Backbone interact. energy: -0.121 local terms energy: -351.895900 where: bonds (distance) C4'-P energy: -60.044 bonds (distance) P-C4' energy: -70.759 flat angles C4'-P-C4' energy: -73.787 flat angles P-C4'-P energy: -49.677 tors. eta vs tors. theta energy: -97.629 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1100.413984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.413984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.261614 (E_RNA) where: Base-Base interactions energy: -757.999 where: short stacking energy: -321.561 Base-Backbone interact. energy: -0.644 local terms energy: -348.619170 where: bonds (distance) C4'-P energy: -60.615 bonds (distance) P-C4' energy: -62.962 flat angles C4'-P-C4' energy: -67.921 flat angles P-C4'-P energy: -57.208 tors. eta vs tors. theta energy: -99.913 Dist. restrs. and SS energy: 6.848 (S_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: 209 Temperature: 1.000000 Total energy: -1023.789925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.789925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.950249 (E_RNA) where: Base-Base interactions energy: -692.609 where: short stacking energy: -301.549 Base-Backbone interact. energy: -1.043 local terms energy: -337.298281 where: bonds (distance) C4'-P energy: -50.379 bonds (distance) P-C4' energy: -72.599 flat angles C4'-P-C4' energy: -71.876 flat angles P-C4'-P energy: -46.317 tors. eta vs tors. theta energy: -96.128 Dist. restrs. and SS energy: 7.160 (S_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: -964.808349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.808349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.329104 (E_RNA) where: Base-Base interactions energy: -657.837 where: short stacking energy: -293.142 Base-Backbone interact. energy: -0.838 local terms energy: -312.654452 where: bonds (distance) C4'-P energy: -58.178 bonds (distance) P-C4' energy: -57.796 flat angles C4'-P-C4' energy: -71.247 flat angles P-C4'-P energy: -45.922 tors. eta vs tors. theta energy: -79.511 Dist. restrs. and SS energy: 6.521 (S_DIST_RNA) chem. 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: -959.068634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.068634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.206501 (E_RNA) where: Base-Base interactions energy: -671.419 where: short stacking energy: -287.182 Base-Backbone interact. energy: 1.449 local terms energy: -296.236140 where: bonds (distance) C4'-P energy: -49.829 bonds (distance) P-C4' energy: -64.947 flat angles C4'-P-C4' energy: -58.562 flat angles P-C4'-P energy: -52.195 tors. eta vs tors. theta energy: -70.704 Dist. restrs. and SS energy: 7.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -926.613902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.613902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.156857 (E_RNA) where: Base-Base interactions energy: -644.523 where: short stacking energy: -258.378 Base-Backbone interact. energy: 0.676 local terms energy: -284.309744 where: bonds (distance) C4'-P energy: -50.049 bonds (distance) P-C4' energy: -53.855 flat angles C4'-P-C4' energy: -63.932 flat angles P-C4'-P energy: -41.682 tors. eta vs tors. theta energy: -74.792 Dist. restrs. and SS energy: 1.543 (S_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: 209 Temperature: 1.200000 Total energy: -848.127140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.127140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.524679 (E_RNA) where: Base-Base interactions energy: -598.218 where: short stacking energy: -254.212 Base-Backbone interact. energy: 2.109 local terms energy: -252.415519 where: bonds (distance) C4'-P energy: -58.501 bonds (distance) P-C4' energy: -50.851 flat angles C4'-P-C4' energy: -50.435 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -61.429 Dist. restrs. and SS energy: 0.398 (S_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: 209 Temperature: 1.250000 Total energy: -804.188380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.188380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.981579 (E_RNA) where: Base-Base interactions energy: -545.979 where: short stacking energy: -230.711 Base-Backbone interact. energy: 0.931 local terms energy: -259.932995 where: bonds (distance) C4'-P energy: -43.407 bonds (distance) P-C4' energy: -55.925 flat angles C4'-P-C4' energy: -58.279 flat angles P-C4'-P energy: -39.511 tors. eta vs tors. theta energy: -62.811 Dist. restrs. and SS energy: 0.793 (S_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: 209 Temperature: 1.300000 Total energy: -739.121028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.121028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.016140 (E_RNA) where: Base-Base interactions energy: -512.987 where: short stacking energy: -202.856 Base-Backbone interact. energy: -0.548 local terms energy: -227.480864 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -51.983 flat angles C4'-P-C4' energy: -46.968 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 1.895 (S_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: 209 Temperature: 1.350000 Total energy: -719.286777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.286777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.770037 (E_RNA) where: Base-Base interactions energy: -490.952 where: short stacking energy: -218.822 Base-Backbone interact. energy: -0.753 local terms energy: -237.065389 where: bonds (distance) C4'-P energy: -56.816 bonds (distance) P-C4' energy: -45.291 flat angles C4'-P-C4' energy: -54.801 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -53.704 Dist. restrs. and SS energy: 9.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1117.562085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.562085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.365203 (E_RNA) where: Base-Base interactions energy: -756.885 where: short stacking energy: -309.171 Base-Backbone interact. energy: -0.260 local terms energy: -362.220434 where: bonds (distance) C4'-P energy: -69.828 bonds (distance) P-C4' energy: -65.556 flat angles C4'-P-C4' energy: -77.921 flat angles P-C4'-P energy: -50.036 tors. eta vs tors. theta energy: -98.880 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1107.248085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.248085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.304365 (E_RNA) where: Base-Base interactions energy: -771.994 where: short stacking energy: -320.032 Base-Backbone interact. energy: -1.285 local terms energy: -340.024422 where: bonds (distance) C4'-P energy: -61.427 bonds (distance) P-C4' energy: -64.313 flat angles C4'-P-C4' energy: -69.784 flat angles P-C4'-P energy: -46.957 tors. eta vs tors. theta energy: -97.543 Dist. restrs. and SS energy: 6.056 (S_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: 210 Temperature: 1.000000 Total energy: -1021.144600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.144600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.752759 (E_RNA) where: Base-Base interactions energy: -705.586 where: short stacking energy: -299.360 Base-Backbone interact. energy: -1.921 local terms energy: -320.245947 where: bonds (distance) C4'-P energy: -65.518 bonds (distance) P-C4' energy: -54.398 flat angles C4'-P-C4' energy: -68.401 flat angles P-C4'-P energy: -47.099 tors. eta vs tors. theta energy: -84.829 Dist. restrs. and SS energy: 6.608 (S_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: -966.113372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.113372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.899488 (E_RNA) where: Base-Base interactions energy: -658.443 where: short stacking energy: -293.116 Base-Backbone interact. energy: 0.297 local terms energy: -311.752637 where: bonds (distance) C4'-P energy: -49.885 bonds (distance) P-C4' energy: -72.371 flat angles C4'-P-C4' energy: -62.283 flat angles P-C4'-P energy: -44.196 tors. eta vs tors. theta energy: -83.018 Dist. restrs. and SS energy: 3.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -973.104054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.104054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.511493 (E_RNA) where: Base-Base interactions energy: -683.992 where: short stacking energy: -263.157 Base-Backbone interact. energy: 0.978 local terms energy: -291.497566 where: bonds (distance) C4'-P energy: -54.653 bonds (distance) P-C4' energy: -57.813 flat angles C4'-P-C4' energy: -63.371 flat angles P-C4'-P energy: -43.202 tors. eta vs tors. theta energy: -72.458 Dist. restrs. and SS energy: 1.407 (S_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: -932.644456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.644456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.468054 (E_RNA) where: Base-Base interactions energy: -632.797 where: short stacking energy: -265.406 Base-Backbone interact. energy: -0.315 local terms energy: -307.355915 where: bonds (distance) C4'-P energy: -59.942 bonds (distance) P-C4' energy: -66.207 flat angles C4'-P-C4' energy: -67.063 flat angles P-C4'-P energy: -42.313 tors. eta vs tors. theta energy: -71.831 Dist. restrs. and SS energy: 7.824 (S_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: 210 Temperature: 1.200000 Total energy: -875.831846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.831846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.130146 (E_RNA) where: Base-Base interactions energy: -592.394 where: short stacking energy: -255.581 Base-Backbone interact. energy: -0.912 local terms energy: -283.824076 where: bonds (distance) C4'-P energy: -50.619 bonds (distance) P-C4' energy: -59.723 flat angles C4'-P-C4' energy: -63.088 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -84.789 Dist. restrs. and SS energy: 1.298 (S_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: 210 Temperature: 1.250000 Total energy: -800.557815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.557815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.351588 (E_RNA) where: Base-Base interactions energy: -547.243 where: short stacking energy: -235.372 Base-Backbone interact. energy: -0.195 local terms energy: -260.914021 where: bonds (distance) C4'-P energy: -55.859 bonds (distance) P-C4' energy: -53.640 flat angles C4'-P-C4' energy: -56.608 flat angles P-C4'-P energy: -35.864 tors. eta vs tors. theta energy: -58.944 Dist. restrs. and SS energy: 7.794 (S_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: 210 Temperature: 1.300000 Total energy: -738.399990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.399990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.311304 (E_RNA) where: Base-Base interactions energy: -502.272 where: short stacking energy: -212.512 Base-Backbone interact. energy: 1.511 local terms energy: -240.550041 where: bonds (distance) C4'-P energy: -40.373 bonds (distance) P-C4' energy: -55.381 flat angles C4'-P-C4' energy: -55.675 flat angles P-C4'-P energy: -36.733 tors. eta vs tors. theta energy: -52.388 Dist. restrs. and SS energy: 2.911 (S_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: 210 Temperature: 1.350000 Total energy: -737.691057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.691057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.996455 (E_RNA) where: Base-Base interactions energy: -501.922 where: short stacking energy: -214.229 Base-Backbone interact. energy: -0.005 local terms energy: -246.068876 where: bonds (distance) C4'-P energy: -58.705 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -53.040 flat angles P-C4'-P energy: -36.059 tors. eta vs tors. theta energy: -57.343 Dist. restrs. and SS energy: 10.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1147.717201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.717201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.910579 (E_RNA) where: Base-Base interactions energy: -787.884 where: short stacking energy: -357.426 Base-Backbone interact. energy: -1.549 local terms energy: -359.477592 where: bonds (distance) C4'-P energy: -51.903 bonds (distance) P-C4' energy: -65.803 flat angles C4'-P-C4' energy: -79.308 flat angles P-C4'-P energy: -54.519 tors. eta vs tors. theta energy: -107.945 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1112.160536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.160536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.493616 (E_RNA) where: Base-Base interactions energy: -769.965 where: short stacking energy: -312.282 Base-Backbone interact. energy: -0.397 local terms energy: -348.131867 where: bonds (distance) C4'-P energy: -63.978 bonds (distance) P-C4' energy: -78.850 flat angles C4'-P-C4' energy: -67.173 flat angles P-C4'-P energy: -46.569 tors. eta vs tors. theta energy: -91.562 Dist. restrs. and SS energy: 6.333 (S_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: 211 Temperature: 1.000000 Total energy: -1015.252066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.252066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.400780 (E_RNA) where: Base-Base interactions energy: -701.560 where: short stacking energy: -309.606 Base-Backbone interact. energy: 1.534 local terms energy: -321.374945 where: bonds (distance) C4'-P energy: -56.264 bonds (distance) P-C4' energy: -62.614 flat angles C4'-P-C4' energy: -69.814 flat angles P-C4'-P energy: -47.376 tors. eta vs tors. theta energy: -85.307 Dist. restrs. and SS energy: 6.149 (S_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: -974.444427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.444427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.737268 (E_RNA) where: Base-Base interactions energy: -679.054 where: short stacking energy: -290.244 Base-Backbone interact. energy: -0.295 local terms energy: -298.387452 where: bonds (distance) C4'-P energy: -49.706 bonds (distance) P-C4' energy: -71.043 flat angles C4'-P-C4' energy: -63.334 flat angles P-C4'-P energy: -37.653 tors. eta vs tors. theta energy: -76.651 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -974.354076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.354076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.070324 (E_RNA) where: Base-Base interactions energy: -665.099 where: short stacking energy: -284.929 Base-Backbone interact. energy: -1.173 local terms energy: -315.798659 where: bonds (distance) C4'-P energy: -55.354 bonds (distance) P-C4' energy: -59.408 flat angles C4'-P-C4' energy: -68.170 flat angles P-C4'-P energy: -49.793 tors. eta vs tors. theta energy: -83.074 Dist. restrs. and SS energy: 7.716 (S_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: 211 Temperature: 1.150000 Total energy: -898.235027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.235027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.643230 (E_RNA) where: Base-Base interactions energy: -620.062 where: short stacking energy: -256.215 Base-Backbone interact. energy: -0.595 local terms energy: -277.986140 where: bonds (distance) C4'-P energy: -58.883 bonds (distance) P-C4' energy: -50.307 flat angles C4'-P-C4' energy: -63.381 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -70.773 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -901.865626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.865626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.052761 (E_RNA) where: Base-Base interactions energy: -622.843 where: short stacking energy: -249.238 Base-Backbone interact. energy: 0.743 local terms energy: -285.952875 where: bonds (distance) C4'-P energy: -58.991 bonds (distance) P-C4' energy: -58.104 flat angles C4'-P-C4' energy: -56.743 flat angles P-C4'-P energy: -45.671 tors. eta vs tors. theta energy: -66.444 Dist. restrs. and SS energy: 6.187 (S_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: 211 Temperature: 1.250000 Total energy: -783.216428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.216428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.447458 (E_RNA) where: Base-Base interactions energy: -531.030 where: short stacking energy: -231.822 Base-Backbone interact. energy: -1.779 local terms energy: -253.639279 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -49.116 flat angles C4'-P-C4' energy: -59.462 flat angles P-C4'-P energy: -46.476 tors. eta vs tors. theta energy: -61.148 Dist. restrs. and SS energy: 3.231 (S_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: 211 Temperature: 1.300000 Total energy: -738.503453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.503453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.737860 (E_RNA) where: Base-Base interactions energy: -488.580 where: short stacking energy: -199.838 Base-Backbone interact. energy: -0.552 local terms energy: -253.605568 where: bonds (distance) C4'-P energy: -56.568 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -56.113 flat angles P-C4'-P energy: -42.128 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 4.234 (S_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: 211 Temperature: 1.350000 Total energy: -737.776567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.776567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.617138 (E_RNA) where: Base-Base interactions energy: -487.699 where: short stacking energy: -212.450 Base-Backbone interact. energy: 0.946 local terms energy: -253.864349 where: bonds (distance) C4'-P energy: -51.067 bonds (distance) P-C4' energy: -65.329 flat angles C4'-P-C4' energy: -64.518 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -41.297 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1139.115732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.115732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.610528 (E_RNA) where: Base-Base interactions energy: -782.352 where: short stacking energy: -339.857 Base-Backbone interact. energy: 0.618 local terms energy: -358.876644 where: bonds (distance) C4'-P energy: -58.721 bonds (distance) P-C4' energy: -71.855 flat angles C4'-P-C4' energy: -73.264 flat angles P-C4'-P energy: -47.653 tors. eta vs tors. theta energy: -107.385 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1108.642752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.642752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.893649 (E_RNA) where: Base-Base interactions energy: -784.185 where: short stacking energy: -326.297 Base-Backbone interact. energy: 2.495 local terms energy: -333.203753 where: bonds (distance) C4'-P energy: -50.605 bonds (distance) P-C4' energy: -68.846 flat angles C4'-P-C4' energy: -67.474 flat angles P-C4'-P energy: -53.141 tors. eta vs tors. theta energy: -93.137 Dist. restrs. and SS energy: 6.251 (S_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: 212 Temperature: 1.000000 Total energy: -1019.088933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.088933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.419998 (E_RNA) where: Base-Base interactions energy: -701.646 where: short stacking energy: -293.000 Base-Backbone interact. energy: -1.559 local terms energy: -322.215344 where: bonds (distance) C4'-P energy: -67.755 bonds (distance) P-C4' energy: -61.015 flat angles C4'-P-C4' energy: -63.919 flat angles P-C4'-P energy: -49.814 tors. eta vs tors. theta energy: -79.712 Dist. restrs. and SS energy: 6.331 (S_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: 212 Temperature: 1.050000 Total energy: -997.786727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.786727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.047735 (E_RNA) where: Base-Base interactions energy: -677.927 where: short stacking energy: -300.877 Base-Backbone interact. energy: -0.885 local terms energy: -325.236215 where: bonds (distance) C4'-P energy: -64.428 bonds (distance) P-C4' energy: -52.507 flat angles C4'-P-C4' energy: -72.889 flat angles P-C4'-P energy: -52.304 tors. eta vs tors. theta energy: -83.107 Dist. restrs. and SS energy: 6.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -995.151153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.151153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.924498 (E_RNA) where: Base-Base interactions energy: -681.931 where: short stacking energy: -281.542 Base-Backbone interact. energy: -1.647 local terms energy: -313.345830 where: bonds (distance) C4'-P energy: -46.538 bonds (distance) P-C4' energy: -65.434 flat angles C4'-P-C4' energy: -62.941 flat angles P-C4'-P energy: -53.046 tors. eta vs tors. theta energy: -85.387 Dist. restrs. and SS energy: 1.773 (S_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: 212 Temperature: 1.150000 Total energy: -896.639010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.639010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.998835 (E_RNA) where: Base-Base interactions energy: -617.006 where: short stacking energy: -242.824 Base-Backbone interact. energy: 2.439 local terms energy: -282.431547 where: bonds (distance) C4'-P energy: -55.229 bonds (distance) P-C4' energy: -52.518 flat angles C4'-P-C4' energy: -60.529 flat angles P-C4'-P energy: -47.962 tors. eta vs tors. theta energy: -66.194 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -905.413215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.413215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.346873 (E_RNA) where: Base-Base interactions energy: -619.803 where: short stacking energy: -270.677 Base-Backbone interact. energy: -0.535 local terms energy: -292.009584 where: bonds (distance) C4'-P energy: -56.392 bonds (distance) P-C4' energy: -57.922 flat angles C4'-P-C4' energy: -62.271 flat angles P-C4'-P energy: -44.741 tors. eta vs tors. theta energy: -70.685 Dist. restrs. and SS energy: 6.934 (S_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: 212 Temperature: 1.250000 Total energy: -783.927209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.927209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.402960 (E_RNA) where: Base-Base interactions energy: -545.810 where: short stacking energy: -223.447 Base-Backbone interact. energy: -2.864 local terms energy: -236.728783 where: bonds (distance) C4'-P energy: -49.291 bonds (distance) P-C4' energy: -45.792 flat angles C4'-P-C4' energy: -56.760 flat angles P-C4'-P energy: -32.778 tors. eta vs tors. theta energy: -52.108 Dist. restrs. and SS energy: 1.476 (S_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: 212 Temperature: 1.300000 Total energy: -728.670130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.670130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.188292 (E_RNA) where: Base-Base interactions energy: -495.010 where: short stacking energy: -202.507 Base-Backbone interact. energy: -2.099 local terms energy: -236.079377 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -69.691 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -45.272 Dist. restrs. and SS energy: 4.518 (S_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: 212 Temperature: 1.350000 Total energy: -748.683296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.683296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.508622 (E_RNA) where: Base-Base interactions energy: -503.387 where: short stacking energy: -221.999 Base-Backbone interact. energy: -0.470 local terms energy: -245.651975 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -51.521 flat angles C4'-P-C4' energy: -57.153 flat angles P-C4'-P energy: -35.925 tors. eta vs tors. theta energy: -65.213 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1134.183946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.183946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.433566 (E_RNA) where: Base-Base interactions energy: -773.893 where: short stacking energy: -340.637 Base-Backbone interact. energy: 0.135 local terms energy: -362.675451 where: bonds (distance) C4'-P energy: -64.122 bonds (distance) P-C4' energy: -64.203 flat angles C4'-P-C4' energy: -73.164 flat angles P-C4'-P energy: -56.035 tors. eta vs tors. theta energy: -105.151 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1118.653973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.653973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.662545 (E_RNA) where: Base-Base interactions energy: -784.504 where: short stacking energy: -326.405 Base-Backbone interact. energy: -1.083 local terms energy: -341.075847 where: bonds (distance) C4'-P energy: -62.885 bonds (distance) P-C4' energy: -66.677 flat angles C4'-P-C4' energy: -70.113 flat angles P-C4'-P energy: -48.611 tors. eta vs tors. theta energy: -92.791 Dist. restrs. and SS energy: 8.009 (S_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: 213 Temperature: 1.000000 Total energy: -1012.993848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.993848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.330118 (E_RNA) where: Base-Base interactions energy: -692.441 where: short stacking energy: -289.296 Base-Backbone interact. energy: -1.732 local terms energy: -325.157187 where: bonds (distance) C4'-P energy: -57.664 bonds (distance) P-C4' energy: -62.603 flat angles C4'-P-C4' energy: -73.189 flat angles P-C4'-P energy: -48.722 tors. eta vs tors. theta energy: -82.979 Dist. restrs. and SS energy: 6.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -996.644449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.644449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.280348 (E_RNA) where: Base-Base interactions energy: -681.152 where: short stacking energy: -283.402 Base-Backbone interact. energy: -1.229 local terms energy: -315.899692 where: bonds (distance) C4'-P energy: -67.161 bonds (distance) P-C4' energy: -59.166 flat angles C4'-P-C4' energy: -62.056 flat angles P-C4'-P energy: -50.263 tors. eta vs tors. theta energy: -77.254 Dist. restrs. and SS energy: 1.636 (S_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: 213 Temperature: 1.100000 Total energy: -949.060184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.060184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.300867 (E_RNA) where: Base-Base interactions energy: -655.358 where: short stacking energy: -291.666 Base-Backbone interact. energy: -0.249 local terms energy: -299.693429 where: bonds (distance) C4'-P energy: -53.336 bonds (distance) P-C4' energy: -56.163 flat angles C4'-P-C4' energy: -67.443 flat angles P-C4'-P energy: -49.938 tors. eta vs tors. theta energy: -72.813 Dist. restrs. and SS energy: 6.241 (S_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: 213 Temperature: 1.150000 Total energy: -892.667186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.667186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.021222 (E_RNA) where: Base-Base interactions energy: -602.809 where: short stacking energy: -252.875 Base-Backbone interact. energy: -2.765 local terms energy: -287.447753 where: bonds (distance) C4'-P energy: -53.988 bonds (distance) P-C4' energy: -58.499 flat angles C4'-P-C4' energy: -66.293 flat angles P-C4'-P energy: -40.061 tors. eta vs tors. theta energy: -68.608 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -887.165176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.165176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.317456 (E_RNA) where: Base-Base interactions energy: -602.655 where: short stacking energy: -247.160 Base-Backbone interact. energy: -0.695 local terms energy: -289.967842 where: bonds (distance) C4'-P energy: -58.230 bonds (distance) P-C4' energy: -58.517 flat angles C4'-P-C4' energy: -64.035 flat angles P-C4'-P energy: -36.668 tors. eta vs tors. theta energy: -72.517 Dist. restrs. and SS energy: 6.152 (S_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: 213 Temperature: 1.250000 Total energy: -779.551911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.551911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.822847 (E_RNA) where: Base-Base interactions energy: -527.424 where: short stacking energy: -229.608 Base-Backbone interact. energy: -0.259 local terms energy: -254.139572 where: bonds (distance) C4'-P energy: -58.719 bonds (distance) P-C4' energy: -50.932 flat angles C4'-P-C4' energy: -54.842 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -58.510 Dist. restrs. and SS energy: 2.271 (S_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: 213 Temperature: 1.300000 Total energy: -718.098359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.098359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.964723 (E_RNA) where: Base-Base interactions energy: -501.907 where: short stacking energy: -196.132 Base-Backbone interact. energy: -0.729 local terms energy: -224.328349 where: bonds (distance) C4'-P energy: -52.728 bonds (distance) P-C4' energy: -53.647 flat angles C4'-P-C4' energy: -43.803 flat angles P-C4'-P energy: -36.766 tors. eta vs tors. theta energy: -37.386 Dist. restrs. and SS energy: 8.866 (S_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: 213 Temperature: 1.350000 Total energy: -759.419796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.419796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.335487 (E_RNA) where: Base-Base interactions energy: -513.336 where: short stacking energy: -207.063 Base-Backbone interact. energy: -1.823 local terms energy: -247.176279 where: bonds (distance) C4'-P energy: -59.329 bonds (distance) P-C4' energy: -50.295 flat angles C4'-P-C4' energy: -51.765 flat angles P-C4'-P energy: -37.522 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1136.953778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.953778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.655515 (E_RNA) where: Base-Base interactions energy: -775.400 where: short stacking energy: -343.579 Base-Backbone interact. energy: -0.780 local terms energy: -362.475957 where: bonds (distance) C4'-P energy: -60.906 bonds (distance) P-C4' energy: -67.421 flat angles C4'-P-C4' energy: -80.650 flat angles P-C4'-P energy: -48.680 tors. eta vs tors. theta energy: -104.819 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1115.987067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.987067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.220881 (E_RNA) where: Base-Base interactions energy: -786.644 where: short stacking energy: -322.890 Base-Backbone interact. energy: -1.932 local terms energy: -333.645271 where: bonds (distance) C4'-P energy: -66.398 bonds (distance) P-C4' energy: -57.714 flat angles C4'-P-C4' energy: -68.892 flat angles P-C4'-P energy: -45.823 tors. eta vs tors. theta energy: -94.818 Dist. restrs. and SS energy: 6.234 (S_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: 214 Temperature: 1.000000 Total energy: -998.409904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.409904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.842579 (E_RNA) where: Base-Base interactions energy: -680.921 where: short stacking energy: -280.458 Base-Backbone interact. energy: -1.785 local terms energy: -322.137058 where: bonds (distance) C4'-P energy: -61.770 bonds (distance) P-C4' energy: -67.463 flat angles C4'-P-C4' energy: -61.659 flat angles P-C4'-P energy: -46.896 tors. eta vs tors. theta energy: -84.350 Dist. restrs. and SS energy: 6.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -977.118575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.118575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.890994 (E_RNA) where: Base-Base interactions energy: -678.318 where: short stacking energy: -270.080 Base-Backbone interact. energy: -0.480 local terms energy: -300.092475 where: bonds (distance) C4'-P energy: -62.096 bonds (distance) P-C4' energy: -52.205 flat angles C4'-P-C4' energy: -69.010 flat angles P-C4'-P energy: -38.344 tors. eta vs tors. theta energy: -78.438 Dist. restrs. and SS energy: 1.772 (S_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: 214 Temperature: 1.100000 Total energy: -914.511991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.511991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.331339 (E_RNA) where: Base-Base interactions energy: -610.843 where: short stacking energy: -250.572 Base-Backbone interact. energy: -1.326 local terms energy: -303.162425 where: bonds (distance) C4'-P energy: -64.183 bonds (distance) P-C4' energy: -57.978 flat angles C4'-P-C4' energy: -71.030 flat angles P-C4'-P energy: -40.050 tors. eta vs tors. theta energy: -69.922 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -912.365953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.365953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.067116 (E_RNA) where: Base-Base interactions energy: -622.467 where: short stacking energy: -260.980 Base-Backbone interact. energy: -0.942 local terms energy: -295.658270 where: bonds (distance) C4'-P energy: -72.167 bonds (distance) P-C4' energy: -58.450 flat angles C4'-P-C4' energy: -60.045 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -77.231 Dist. restrs. and SS energy: 6.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -898.176893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.176893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.735218 (E_RNA) where: Base-Base interactions energy: -620.866 where: short stacking energy: -257.297 Base-Backbone interact. energy: 0.458 local terms energy: -285.327823 where: bonds (distance) C4'-P energy: -47.974 bonds (distance) P-C4' energy: -55.596 flat angles C4'-P-C4' energy: -61.946 flat angles P-C4'-P energy: -46.210 tors. eta vs tors. theta energy: -73.602 Dist. restrs. and SS energy: 7.558 (S_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: 214 Temperature: 1.250000 Total energy: -771.339464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.339464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.249332 (E_RNA) where: Base-Base interactions energy: -524.780 where: short stacking energy: -220.369 Base-Backbone interact. energy: 1.200 local terms energy: -253.669839 where: bonds (distance) C4'-P energy: -57.941 bonds (distance) P-C4' energy: -62.720 flat angles C4'-P-C4' energy: -52.046 flat angles P-C4'-P energy: -33.936 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: 5.910 (S_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: 214 Temperature: 1.300000 Total energy: -756.835282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.835282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.633755 (E_RNA) where: Base-Base interactions energy: -516.872 where: short stacking energy: -214.933 Base-Backbone interact. energy: -2.521 local terms energy: -240.240552 where: bonds (distance) C4'-P energy: -45.147 bonds (distance) P-C4' energy: -59.340 flat angles C4'-P-C4' energy: -42.581 flat angles P-C4'-P energy: -43.699 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 2.798 (S_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: 214 Temperature: 1.350000 Total energy: -699.167836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.167836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.249079 (E_RNA) where: Base-Base interactions energy: -453.730 where: short stacking energy: -202.661 Base-Backbone interact. energy: -1.569 local terms energy: -247.950469 where: bonds (distance) C4'-P energy: -38.873 bonds (distance) P-C4' energy: -50.272 flat angles C4'-P-C4' energy: -59.025 flat angles P-C4'-P energy: -44.351 tors. eta vs tors. theta energy: -55.430 Dist. restrs. and SS energy: 4.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1127.537300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.537300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.714104 (E_RNA) where: Base-Base interactions energy: -779.940 where: short stacking energy: -327.477 Base-Backbone interact. energy: -1.332 local terms energy: -348.442019 where: bonds (distance) C4'-P energy: -50.621 bonds (distance) P-C4' energy: -68.803 flat angles C4'-P-C4' energy: -76.830 flat angles P-C4'-P energy: -54.894 tors. eta vs tors. theta energy: -97.294 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1126.394816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.394816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.697069 (E_RNA) where: Base-Base interactions energy: -798.580 where: short stacking energy: -325.655 Base-Backbone interact. energy: -0.528 local terms energy: -333.589307 where: bonds (distance) C4'-P energy: -60.014 bonds (distance) P-C4' energy: -61.216 flat angles C4'-P-C4' energy: -76.504 flat angles P-C4'-P energy: -46.584 tors. eta vs tors. theta energy: -89.271 Dist. restrs. and SS energy: 6.302 (S_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: 215 Temperature: 1.000000 Total energy: -1027.757447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.757447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.542076 (E_RNA) where: Base-Base interactions energy: -723.623 where: short stacking energy: -294.570 Base-Backbone interact. energy: -1.004 local terms energy: -308.914701 where: bonds (distance) C4'-P energy: -58.164 bonds (distance) P-C4' energy: -50.052 flat angles C4'-P-C4' energy: -68.657 flat angles P-C4'-P energy: -48.207 tors. eta vs tors. theta energy: -83.834 Dist. restrs. and SS energy: 5.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -986.939299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.939299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.755733 (E_RNA) where: Base-Base interactions energy: -674.214 where: short stacking energy: -276.207 Base-Backbone interact. energy: 0.298 local terms energy: -314.839650 where: bonds (distance) C4'-P energy: -60.173 bonds (distance) P-C4' energy: -65.211 flat angles C4'-P-C4' energy: -61.587 flat angles P-C4'-P energy: -48.854 tors. eta vs tors. theta energy: -79.015 Dist. restrs. and SS energy: 1.816 (S_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: 215 Temperature: 1.100000 Total energy: -954.140259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.140259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.511818 (E_RNA) where: Base-Base interactions energy: -633.130 where: short stacking energy: -279.028 Base-Backbone interact. energy: -1.786 local terms energy: -319.595220 where: bonds (distance) C4'-P energy: -56.904 bonds (distance) P-C4' energy: -68.056 flat angles C4'-P-C4' energy: -69.070 flat angles P-C4'-P energy: -44.085 tors. eta vs tors. theta energy: -81.482 Dist. restrs. and SS energy: 0.372 (S_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: -925.658208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.658208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.862184 (E_RNA) where: Base-Base interactions energy: -625.430 where: short stacking energy: -259.077 Base-Backbone interact. energy: -0.974 local terms energy: -306.458405 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -63.338 flat angles C4'-P-C4' energy: -70.603 flat angles P-C4'-P energy: -45.088 tors. eta vs tors. theta energy: -81.974 Dist. restrs. and SS energy: 7.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -871.350919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.350919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.613772 (E_RNA) where: Base-Base interactions energy: -607.071 where: short stacking energy: -235.456 Base-Backbone interact. energy: -2.173 local terms energy: -268.370003 where: bonds (distance) C4'-P energy: -50.542 bonds (distance) P-C4' energy: -48.092 flat angles C4'-P-C4' energy: -60.408 flat angles P-C4'-P energy: -49.236 tors. eta vs tors. theta energy: -60.091 Dist. restrs. and SS energy: 6.263 (S_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: 215 Temperature: 1.250000 Total energy: -829.606598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.606598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.716759 (E_RNA) where: Base-Base interactions energy: -562.658 where: short stacking energy: -241.213 Base-Backbone interact. energy: -1.517 local terms energy: -267.541535 where: bonds (distance) C4'-P energy: -52.697 bonds (distance) P-C4' energy: -56.281 flat angles C4'-P-C4' energy: -58.040 flat angles P-C4'-P energy: -43.319 tors. eta vs tors. theta energy: -57.205 Dist. restrs. and SS energy: 2.110 (S_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: 215 Temperature: 1.300000 Total energy: -738.985479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.985479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.466830 (E_RNA) where: Base-Base interactions energy: -504.463 where: short stacking energy: -211.105 Base-Backbone interact. energy: -2.518 local terms energy: -239.486030 where: bonds (distance) C4'-P energy: -46.572 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -47.904 flat angles P-C4'-P energy: -55.101 tors. eta vs tors. theta energy: -44.783 Dist. restrs. and SS energy: 7.481 (S_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: 215 Temperature: 1.350000 Total energy: -706.949954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.949954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.096000 (E_RNA) where: Base-Base interactions energy: -480.906 where: short stacking energy: -199.176 Base-Backbone interact. energy: -1.655 local terms energy: -230.534967 where: bonds (distance) C4'-P energy: -50.085 bonds (distance) P-C4' energy: -57.469 flat angles C4'-P-C4' energy: -49.086 flat angles P-C4'-P energy: -32.264 tors. eta vs tors. theta energy: -41.630 Dist. restrs. and SS energy: 6.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1125.772037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.772037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.768815 (E_RNA) where: Base-Base interactions energy: -775.067 where: short stacking energy: -321.132 Base-Backbone interact. energy: -0.310 local terms energy: -352.391151 where: bonds (distance) C4'-P energy: -57.837 bonds (distance) P-C4' energy: -71.762 flat angles C4'-P-C4' energy: -75.524 flat angles P-C4'-P energy: -53.448 tors. eta vs tors. theta energy: -93.820 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1102.981362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.981362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.425059 (E_RNA) where: Base-Base interactions energy: -766.353 where: short stacking energy: -306.156 Base-Backbone interact. energy: -0.682 local terms energy: -342.390319 where: bonds (distance) C4'-P energy: -57.895 bonds (distance) P-C4' energy: -64.395 flat angles C4'-P-C4' energy: -71.532 flat angles P-C4'-P energy: -57.478 tors. eta vs tors. theta energy: -91.091 Dist. restrs. and SS energy: 6.444 (S_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: 216 Temperature: 1.000000 Total energy: -1059.356081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.356081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.826533 (E_RNA) where: Base-Base interactions energy: -737.908 where: short stacking energy: -317.351 Base-Backbone interact. energy: -0.771 local terms energy: -327.147010 where: bonds (distance) C4'-P energy: -52.681 bonds (distance) P-C4' energy: -59.266 flat angles C4'-P-C4' energy: -66.463 flat angles P-C4'-P energy: -52.192 tors. eta vs tors. theta energy: -96.545 Dist. restrs. and SS energy: 6.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1019.665576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.665576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.349654 (E_RNA) where: Base-Base interactions energy: -701.913 where: short stacking energy: -297.086 Base-Backbone interact. energy: -1.346 local terms energy: -318.090178 where: bonds (distance) C4'-P energy: -57.506 bonds (distance) P-C4' energy: -66.668 flat angles C4'-P-C4' energy: -72.975 flat angles P-C4'-P energy: -37.541 tors. eta vs tors. theta energy: -83.399 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. 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: -961.183875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.183875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.438618 (E_RNA) where: Base-Base interactions energy: -653.786 where: short stacking energy: -290.235 Base-Backbone interact. energy: -0.783 local terms energy: -310.869103 where: bonds (distance) C4'-P energy: -62.121 bonds (distance) P-C4' energy: -61.975 flat angles C4'-P-C4' energy: -58.543 flat angles P-C4'-P energy: -43.703 tors. eta vs tors. theta energy: -84.527 Dist. restrs. and SS energy: 4.255 (S_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: 216 Temperature: 1.150000 Total energy: -924.312158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.312158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.346219 (E_RNA) where: Base-Base interactions energy: -624.224 where: short stacking energy: -270.766 Base-Backbone interact. energy: -1.047 local terms energy: -300.075298 where: bonds (distance) C4'-P energy: -55.115 bonds (distance) P-C4' energy: -52.323 flat angles C4'-P-C4' energy: -63.951 flat angles P-C4'-P energy: -49.603 tors. eta vs tors. theta energy: -79.083 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -882.238852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.238852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.308082 (E_RNA) where: Base-Base interactions energy: -592.368 where: short stacking energy: -241.499 Base-Backbone interact. energy: -1.050 local terms energy: -290.889965 where: bonds (distance) C4'-P energy: -59.363 bonds (distance) P-C4' energy: -60.295 flat angles C4'-P-C4' energy: -61.540 flat angles P-C4'-P energy: -40.029 tors. eta vs tors. theta energy: -69.663 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -797.755042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.755042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.174080 (E_RNA) where: Base-Base interactions energy: -541.949 where: short stacking energy: -228.741 Base-Backbone interact. energy: 0.428 local terms energy: -259.653203 where: bonds (distance) C4'-P energy: -49.542 bonds (distance) P-C4' energy: -55.104 flat angles C4'-P-C4' energy: -57.850 flat angles P-C4'-P energy: -36.854 tors. eta vs tors. theta energy: -60.303 Dist. restrs. and SS energy: 3.419 (S_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: 216 Temperature: 1.300000 Total energy: -793.934901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.934901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.021586 (E_RNA) where: Base-Base interactions energy: -553.353 where: short stacking energy: -229.707 Base-Backbone interact. energy: -1.025 local terms energy: -242.643483 where: bonds (distance) C4'-P energy: -37.519 bonds (distance) P-C4' energy: -60.140 flat angles C4'-P-C4' energy: -56.718 flat angles P-C4'-P energy: -42.638 tors. eta vs tors. theta energy: -45.629 Dist. restrs. and SS energy: 3.087 (S_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: 216 Temperature: 1.350000 Total energy: -696.606753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.606753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.750312 (E_RNA) where: Base-Base interactions energy: -468.293 where: short stacking energy: -200.206 Base-Backbone interact. energy: 0.362 local terms energy: -237.819377 where: bonds (distance) C4'-P energy: -56.569 bonds (distance) P-C4' energy: -49.051 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 9.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1112.408870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.408870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.571027 (E_RNA) where: Base-Base interactions energy: -750.595 where: short stacking energy: -312.792 Base-Backbone interact. energy: -0.845 local terms energy: -363.130248 where: bonds (distance) C4'-P energy: -70.339 bonds (distance) P-C4' energy: -73.595 flat angles C4'-P-C4' energy: -67.076 flat angles P-C4'-P energy: -51.983 tors. eta vs tors. theta energy: -100.137 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1082.594703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.594703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.458716 (E_RNA) where: Base-Base interactions energy: -763.901 where: short stacking energy: -298.848 Base-Backbone interact. energy: -1.022 local terms energy: -324.535735 where: bonds (distance) C4'-P energy: -67.547 bonds (distance) P-C4' energy: -69.859 flat angles C4'-P-C4' energy: -63.121 flat angles P-C4'-P energy: -38.162 tors. eta vs tors. theta energy: -85.847 Dist. restrs. and SS energy: 6.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1025.407952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.407952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.258234 (E_RNA) where: Base-Base interactions energy: -712.028 where: short stacking energy: -308.386 Base-Backbone interact. energy: -1.595 local terms energy: -318.634932 where: bonds (distance) C4'-P energy: -56.338 bonds (distance) P-C4' energy: -51.546 flat angles C4'-P-C4' energy: -72.598 flat angles P-C4'-P energy: -46.168 tors. eta vs tors. theta energy: -91.984 Dist. restrs. and SS energy: 6.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -990.737479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.737479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.103995 (E_RNA) where: Base-Base interactions energy: -679.168 where: short stacking energy: -305.720 Base-Backbone interact. energy: -0.162 local terms energy: -317.774392 where: bonds (distance) C4'-P energy: -51.366 bonds (distance) P-C4' energy: -57.271 flat angles C4'-P-C4' energy: -67.932 flat angles P-C4'-P energy: -49.189 tors. eta vs tors. theta energy: -92.017 Dist. restrs. and SS energy: 6.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -972.832262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.832262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.386264 (E_RNA) where: Base-Base interactions energy: -679.974 where: short stacking energy: -295.075 Base-Backbone interact. energy: -0.997 local terms energy: -294.415439 where: bonds (distance) C4'-P energy: -46.950 bonds (distance) P-C4' energy: -51.576 flat angles C4'-P-C4' energy: -67.143 flat angles P-C4'-P energy: -48.470 tors. eta vs tors. theta energy: -80.276 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. 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: -906.294524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.294524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.784390 (E_RNA) where: Base-Base interactions energy: -621.219 where: short stacking energy: -261.936 Base-Backbone interact. energy: -0.543 local terms energy: -286.022611 where: bonds (distance) C4'-P energy: -53.675 bonds (distance) P-C4' energy: -61.854 flat angles C4'-P-C4' energy: -68.783 flat angles P-C4'-P energy: -38.827 tors. eta vs tors. theta energy: -62.884 Dist. restrs. and SS energy: 1.490 (S_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: 217 Temperature: 1.200000 Total energy: -893.123473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.123473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.806325 (E_RNA) where: Base-Base interactions energy: -604.200 where: short stacking energy: -252.126 Base-Backbone interact. energy: -1.645 local terms energy: -287.961479 where: bonds (distance) C4'-P energy: -49.599 bonds (distance) P-C4' energy: -54.169 flat angles C4'-P-C4' energy: -67.555 flat angles P-C4'-P energy: -42.884 tors. eta vs tors. theta energy: -73.754 Dist. restrs. and SS energy: 0.683 (S_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: 217 Temperature: 1.250000 Total energy: -863.361817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.361817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.900881 (E_RNA) where: Base-Base interactions energy: -607.964 where: short stacking energy: -256.543 Base-Backbone interact. energy: -3.113 local terms energy: -257.823467 where: bonds (distance) C4'-P energy: -55.286 bonds (distance) P-C4' energy: -51.873 flat angles C4'-P-C4' energy: -51.047 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -70.642 Dist. restrs. and SS energy: 5.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -818.577650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.577650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.874498 (E_RNA) where: Base-Base interactions energy: -554.577 where: short stacking energy: -241.418 Base-Backbone interact. energy: 0.873 local terms energy: -267.171274 where: bonds (distance) C4'-P energy: -56.356 bonds (distance) P-C4' energy: -52.394 flat angles C4'-P-C4' energy: -58.302 flat angles P-C4'-P energy: -43.929 tors. eta vs tors. theta energy: -56.191 Dist. restrs. and SS energy: 2.297 (S_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: 217 Temperature: 1.350000 Total energy: -686.948377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.948377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.159445 (E_RNA) where: Base-Base interactions energy: -449.728 where: short stacking energy: -188.694 Base-Backbone interact. energy: -0.689 local terms energy: -242.742975 where: bonds (distance) C4'-P energy: -48.743 bonds (distance) P-C4' energy: -59.821 flat angles C4'-P-C4' energy: -52.335 flat angles P-C4'-P energy: -37.849 tors. eta vs tors. theta energy: -43.995 Dist. restrs. and SS energy: 6.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1125.903467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.903467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.099551 (E_RNA) where: Base-Base interactions energy: -764.874 where: short stacking energy: -326.534 Base-Backbone interact. energy: -1.005 local terms energy: -361.220051 where: bonds (distance) C4'-P energy: -68.054 bonds (distance) P-C4' energy: -65.658 flat angles C4'-P-C4' energy: -78.087 flat angles P-C4'-P energy: -53.601 tors. eta vs tors. theta energy: -95.821 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1100.229635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.229635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.146127 (E_RNA) where: Base-Base interactions energy: -778.415 where: short stacking energy: -320.719 Base-Backbone interact. energy: 0.223 local terms energy: -328.953549 where: bonds (distance) C4'-P energy: -59.659 bonds (distance) P-C4' energy: -67.571 flat angles C4'-P-C4' energy: -65.647 flat angles P-C4'-P energy: -47.500 tors. eta vs tors. theta energy: -88.577 Dist. restrs. and SS energy: 6.916 (S_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: 218 Temperature: 1.000000 Total energy: -1000.595929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.595929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.897347 (E_RNA) where: Base-Base interactions energy: -689.294 where: short stacking energy: -317.935 Base-Backbone interact. energy: -1.191 local terms energy: -317.412531 where: bonds (distance) C4'-P energy: -55.378 bonds (distance) P-C4' energy: -59.944 flat angles C4'-P-C4' energy: -74.173 flat angles P-C4'-P energy: -48.260 tors. eta vs tors. theta energy: -79.657 Dist. restrs. and SS energy: 7.301 (S_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: 218 Temperature: 1.050000 Total energy: -1011.809590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.809590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.955699 (E_RNA) where: Base-Base interactions energy: -698.072 where: short stacking energy: -301.863 Base-Backbone interact. energy: -1.767 local terms energy: -317.116885 where: bonds (distance) C4'-P energy: -59.011 bonds (distance) P-C4' energy: -57.775 flat angles C4'-P-C4' energy: -72.187 flat angles P-C4'-P energy: -42.205 tors. eta vs tors. theta energy: -85.938 Dist. restrs. and SS energy: 5.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -988.969196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.969196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.905463 (E_RNA) where: Base-Base interactions energy: -673.545 where: short stacking energy: -272.792 Base-Backbone interact. energy: 0.225 local terms energy: -317.585301 where: bonds (distance) C4'-P energy: -59.733 bonds (distance) P-C4' energy: -61.606 flat angles C4'-P-C4' energy: -70.853 flat angles P-C4'-P energy: -45.926 tors. eta vs tors. theta energy: -79.467 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -924.071218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.071218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.369990 (E_RNA) where: Base-Base interactions energy: -636.726 where: short stacking energy: -261.195 Base-Backbone interact. energy: -0.807 local terms energy: -287.836501 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -56.661 flat angles C4'-P-C4' energy: -70.886 flat angles P-C4'-P energy: -44.777 tors. eta vs tors. theta energy: -73.087 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. 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: -863.922295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.922295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.783808 (E_RNA) where: Base-Base interactions energy: -584.000 where: short stacking energy: -224.228 Base-Backbone interact. energy: -1.586 local terms energy: -280.198254 where: bonds (distance) C4'-P energy: -58.154 bonds (distance) P-C4' energy: -49.515 flat angles C4'-P-C4' energy: -64.673 flat angles P-C4'-P energy: -37.899 tors. eta vs tors. theta energy: -69.957 Dist. restrs. and SS energy: 1.862 (S_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: 218 Temperature: 1.250000 Total energy: -878.779217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.779217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.596532 (E_RNA) where: Base-Base interactions energy: -598.522 where: short stacking energy: -253.993 Base-Backbone interact. energy: -1.003 local terms energy: -280.071364 where: bonds (distance) C4'-P energy: -49.717 bonds (distance) P-C4' energy: -62.496 flat angles C4'-P-C4' energy: -60.893 flat angles P-C4'-P energy: -32.537 tors. eta vs tors. theta energy: -74.429 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -841.233899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.233899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.995964 (E_RNA) where: Base-Base interactions energy: -578.620 where: short stacking energy: -248.571 Base-Backbone interact. energy: 1.491 local terms energy: -266.867315 where: bonds (distance) C4'-P energy: -44.666 bonds (distance) P-C4' energy: -58.619 flat angles C4'-P-C4' energy: -55.432 flat angles P-C4'-P energy: -43.460 tors. eta vs tors. theta energy: -64.690 Dist. restrs. and SS energy: 2.762 (S_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: 218 Temperature: 1.350000 Total energy: -747.563996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.563996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.941730 (E_RNA) where: Base-Base interactions energy: -508.586 where: short stacking energy: -219.642 Base-Backbone interact. energy: -1.867 local terms energy: -243.488311 where: bonds (distance) C4'-P energy: -46.028 bonds (distance) P-C4' energy: -59.504 flat angles C4'-P-C4' energy: -49.427 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -54.280 Dist. restrs. and SS energy: 6.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1131.916904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.916904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.867129 (E_RNA) where: Base-Base interactions energy: -773.886 where: short stacking energy: -335.765 Base-Backbone interact. energy: 0.113 local terms energy: -361.094556 where: bonds (distance) C4'-P energy: -66.579 bonds (distance) P-C4' energy: -66.584 flat angles C4'-P-C4' energy: -80.688 flat angles P-C4'-P energy: -48.217 tors. eta vs tors. theta energy: -99.027 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1072.784081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.784081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.333233 (E_RNA) where: Base-Base interactions energy: -751.662 where: short stacking energy: -322.553 Base-Backbone interact. energy: 0.984 local terms energy: -328.654279 where: bonds (distance) C4'-P energy: -65.344 bonds (distance) P-C4' energy: -53.998 flat angles C4'-P-C4' energy: -75.779 flat angles P-C4'-P energy: -40.474 tors. eta vs tors. theta energy: -93.060 Dist. restrs. and SS energy: 6.549 (S_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: 219 Temperature: 1.000000 Total energy: -992.319379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.319379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.182630 (E_RNA) where: Base-Base interactions energy: -659.490 where: short stacking energy: -293.599 Base-Backbone interact. energy: 0.805 local terms energy: -339.497223 where: bonds (distance) C4'-P energy: -58.476 bonds (distance) P-C4' energy: -65.717 flat angles C4'-P-C4' energy: -77.047 flat angles P-C4'-P energy: -48.548 tors. eta vs tors. theta energy: -89.709 Dist. restrs. and SS energy: 5.863 (S_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: 219 Temperature: 1.050000 Total energy: -996.468470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.468470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.451663 (E_RNA) where: Base-Base interactions energy: -699.991 where: short stacking energy: -289.448 Base-Backbone interact. energy: -1.921 local terms energy: -300.539817 where: bonds (distance) C4'-P energy: -55.868 bonds (distance) P-C4' energy: -54.640 flat angles C4'-P-C4' energy: -59.552 flat angles P-C4'-P energy: -45.163 tors. eta vs tors. theta energy: -85.317 Dist. restrs. and SS energy: 5.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -984.448749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.448749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.104898 (E_RNA) where: Base-Base interactions energy: -687.790 where: short stacking energy: -288.619 Base-Backbone interact. energy: 2.421 local terms energy: -300.736445 where: bonds (distance) C4'-P energy: -53.361 bonds (distance) P-C4' energy: -56.311 flat angles C4'-P-C4' energy: -63.490 flat angles P-C4'-P energy: -44.757 tors. eta vs tors. theta energy: -82.817 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -914.588425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.588425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.731103 (E_RNA) where: Base-Base interactions energy: -629.499 where: short stacking energy: -285.528 Base-Backbone interact. energy: -0.716 local terms energy: -286.516043 where: bonds (distance) C4'-P energy: -56.353 bonds (distance) P-C4' energy: -47.790 flat angles C4'-P-C4' energy: -65.413 flat angles P-C4'-P energy: -39.399 tors. eta vs tors. theta energy: -77.561 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. 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: -902.710435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.710435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.497465 (E_RNA) where: Base-Base interactions energy: -607.101 where: short stacking energy: -251.503 Base-Backbone interact. energy: -1.581 local terms energy: -295.814988 where: bonds (distance) C4'-P energy: -54.595 bonds (distance) P-C4' energy: -58.606 flat angles C4'-P-C4' energy: -63.634 flat angles P-C4'-P energy: -46.931 tors. eta vs tors. theta energy: -72.049 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -861.493283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.493283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.684661 (E_RNA) where: Base-Base interactions energy: -577.676 where: short stacking energy: -244.048 Base-Backbone interact. energy: -0.535 local terms energy: -285.473770 where: bonds (distance) C4'-P energy: -61.262 bonds (distance) P-C4' energy: -52.104 flat angles C4'-P-C4' energy: -65.644 flat angles P-C4'-P energy: -37.458 tors. eta vs tors. theta energy: -69.004 Dist. restrs. and SS energy: 2.191 (S_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: 219 Temperature: 1.300000 Total energy: -807.361949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.361949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.153011 (E_RNA) where: Base-Base interactions energy: -535.594 where: short stacking energy: -228.779 Base-Backbone interact. energy: -1.660 local terms energy: -270.898540 where: bonds (distance) C4'-P energy: -58.199 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -61.561 flat angles P-C4'-P energy: -44.356 tors. eta vs tors. theta energy: -64.804 Dist. restrs. and SS energy: 0.791 (S_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: 219 Temperature: 1.350000 Total energy: -789.347646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.347646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.360143 (E_RNA) where: Base-Base interactions energy: -548.573 where: short stacking energy: -232.892 Base-Backbone interact. energy: 2.983 local terms energy: -245.770313 where: bonds (distance) C4'-P energy: -42.539 bonds (distance) P-C4' energy: -59.557 flat angles C4'-P-C4' energy: -55.029 flat angles P-C4'-P energy: -36.681 tors. eta vs tors. theta energy: -51.963 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1116.371136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.371136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.117814 (E_RNA) where: Base-Base interactions energy: -773.430 where: short stacking energy: -315.300 Base-Backbone interact. energy: -1.305 local terms energy: -343.383200 where: bonds (distance) C4'-P energy: -70.643 bonds (distance) P-C4' energy: -60.592 flat angles C4'-P-C4' energy: -70.719 flat angles P-C4'-P energy: -45.322 tors. eta vs tors. theta energy: -96.109 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1101.868296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.868296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.337697 (E_RNA) where: Base-Base interactions energy: -752.581 where: short stacking energy: -307.751 Base-Backbone interact. energy: 1.862 local terms energy: -357.618571 where: bonds (distance) C4'-P energy: -68.974 bonds (distance) P-C4' energy: -70.830 flat angles C4'-P-C4' energy: -70.625 flat angles P-C4'-P energy: -53.573 tors. eta vs tors. theta energy: -93.617 Dist. restrs. and SS energy: 6.469 (S_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: 220 Temperature: 1.000000 Total energy: -991.792570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.792570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.039893 (E_RNA) where: Base-Base interactions energy: -676.789 where: short stacking energy: -293.285 Base-Backbone interact. energy: -0.877 local terms energy: -321.374106 where: bonds (distance) C4'-P energy: -54.634 bonds (distance) P-C4' energy: -67.474 flat angles C4'-P-C4' energy: -71.144 flat angles P-C4'-P energy: -40.015 tors. eta vs tors. theta energy: -88.107 Dist. restrs. and SS energy: 7.247 (S_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: 220 Temperature: 1.050000 Total energy: -1004.331474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.331474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.797206 (E_RNA) where: Base-Base interactions energy: -699.362 where: short stacking energy: -299.746 Base-Backbone interact. energy: 0.160 local terms energy: -311.595549 where: bonds (distance) C4'-P energy: -54.687 bonds (distance) P-C4' energy: -60.439 flat angles C4'-P-C4' energy: -65.644 flat angles P-C4'-P energy: -45.755 tors. eta vs tors. theta energy: -85.070 Dist. restrs. and SS energy: 6.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -973.545846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.545846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.839715 (E_RNA) where: Base-Base interactions energy: -684.321 where: short stacking energy: -277.979 Base-Backbone interact. energy: -0.554 local terms energy: -290.965254 where: bonds (distance) C4'-P energy: -62.483 bonds (distance) P-C4' energy: -52.878 flat angles C4'-P-C4' energy: -62.732 flat angles P-C4'-P energy: -39.255 tors. eta vs tors. theta energy: -73.618 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. 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: -917.395130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.395130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.082979 (E_RNA) where: Base-Base interactions energy: -637.011 where: short stacking energy: -251.212 Base-Backbone interact. energy: -0.921 local terms energy: -281.150653 where: bonds (distance) C4'-P energy: -57.734 bonds (distance) P-C4' energy: -52.134 flat angles C4'-P-C4' energy: -64.563 flat angles P-C4'-P energy: -41.273 tors. eta vs tors. theta energy: -65.447 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. 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: -913.316310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.316310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.153829 (E_RNA) where: Base-Base interactions energy: -618.743 where: short stacking energy: -262.604 Base-Backbone interact. energy: -0.712 local terms energy: -295.698094 where: bonds (distance) C4'-P energy: -52.579 bonds (distance) P-C4' energy: -59.369 flat angles C4'-P-C4' energy: -66.344 flat angles P-C4'-P energy: -43.399 tors. eta vs tors. theta energy: -74.007 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -870.957837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.957837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.601210 (E_RNA) where: Base-Base interactions energy: -602.790 where: short stacking energy: -246.509 Base-Backbone interact. energy: -1.165 local terms energy: -268.646346 where: bonds (distance) C4'-P energy: -56.743 bonds (distance) P-C4' energy: -64.786 flat angles C4'-P-C4' energy: -57.277 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -57.310 Dist. restrs. and SS energy: 1.643 (S_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: 220 Temperature: 1.300000 Total energy: -806.360505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.360505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.884336 (E_RNA) where: Base-Base interactions energy: -558.886 where: short stacking energy: -231.878 Base-Backbone interact. energy: -0.492 local terms energy: -249.505807 where: bonds (distance) C4'-P energy: -51.967 bonds (distance) P-C4' energy: -38.507 flat angles C4'-P-C4' energy: -66.599 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -62.656 Dist. restrs. and SS energy: 2.524 (S_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: 220 Temperature: 1.350000 Total energy: -754.820920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.820920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.658409 (E_RNA) where: Base-Base interactions energy: -504.814 where: short stacking energy: -198.847 Base-Backbone interact. energy: -0.922 local terms energy: -251.922171 where: bonds (distance) C4'-P energy: -50.129 bonds (distance) P-C4' energy: -60.862 flat angles C4'-P-C4' energy: -52.798 flat angles P-C4'-P energy: -33.894 tors. eta vs tors. theta energy: -54.240 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1116.620551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.620551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.188574 (E_RNA) where: Base-Base interactions energy: -777.669 where: short stacking energy: -328.558 Base-Backbone interact. energy: -0.462 local terms energy: -340.058377 where: bonds (distance) C4'-P energy: -63.896 bonds (distance) P-C4' energy: -56.192 flat angles C4'-P-C4' energy: -71.292 flat angles P-C4'-P energy: -51.795 tors. eta vs tors. theta energy: -96.884 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1088.434485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.434485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.998198 (E_RNA) where: Base-Base interactions energy: -752.321 where: short stacking energy: -318.788 Base-Backbone interact. energy: -0.757 local terms energy: -340.920760 where: bonds (distance) C4'-P energy: -65.040 bonds (distance) P-C4' energy: -64.995 flat angles C4'-P-C4' energy: -68.191 flat angles P-C4'-P energy: -56.870 tors. eta vs tors. theta energy: -85.824 Dist. restrs. and SS energy: 5.564 (S_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: 221 Temperature: 1.000000 Total energy: -1014.149861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.149861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.598940 (E_RNA) where: Base-Base interactions energy: -693.346 where: short stacking energy: -304.553 Base-Backbone interact. energy: -0.667 local terms energy: -326.586478 where: bonds (distance) C4'-P energy: -63.122 bonds (distance) P-C4' energy: -57.840 flat angles C4'-P-C4' energy: -70.307 flat angles P-C4'-P energy: -50.638 tors. eta vs tors. theta energy: -84.679 Dist. restrs. and SS energy: 6.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -999.636929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.636929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.086179 (E_RNA) where: Base-Base interactions energy: -684.029 where: short stacking energy: -284.795 Base-Backbone interact. energy: -0.912 local terms energy: -316.145383 where: bonds (distance) C4'-P energy: -55.923 bonds (distance) P-C4' energy: -66.261 flat angles C4'-P-C4' energy: -67.448 flat angles P-C4'-P energy: -51.254 tors. eta vs tors. theta energy: -75.260 Dist. restrs. and SS energy: 1.449 (S_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: 221 Temperature: 1.100000 Total energy: -1011.348545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.348545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.267008 (E_RNA) where: Base-Base interactions energy: -698.056 where: short stacking energy: -289.958 Base-Backbone interact. energy: -2.428 local terms energy: -317.782687 where: bonds (distance) C4'-P energy: -62.490 bonds (distance) P-C4' energy: -58.287 flat angles C4'-P-C4' energy: -74.628 flat angles P-C4'-P energy: -40.636 tors. eta vs tors. theta energy: -81.742 Dist. restrs. and SS energy: 6.918 (S_DIST_RNA) chem. 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: -926.699543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.699543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.590724 (E_RNA) where: Base-Base interactions energy: -642.593 where: short stacking energy: -270.887 Base-Backbone interact. energy: -0.710 local terms energy: -285.287185 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -53.370 flat angles C4'-P-C4' energy: -66.209 flat angles P-C4'-P energy: -46.194 tors. eta vs tors. theta energy: -73.374 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. 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: -910.444474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.444474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.700352 (E_RNA) where: Base-Base interactions energy: -628.351 where: short stacking energy: -267.580 Base-Backbone interact. energy: 1.295 local terms energy: -284.643741 where: bonds (distance) C4'-P energy: -42.696 bonds (distance) P-C4' energy: -62.883 flat angles C4'-P-C4' energy: -65.284 flat angles P-C4'-P energy: -41.599 tors. eta vs tors. theta energy: -72.182 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -835.411645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.411645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.200032 (E_RNA) where: Base-Base interactions energy: -590.333 where: short stacking energy: -246.746 Base-Backbone interact. energy: -1.033 local terms energy: -248.834591 where: bonds (distance) C4'-P energy: -35.413 bonds (distance) P-C4' energy: -56.334 flat angles C4'-P-C4' energy: -47.084 flat angles P-C4'-P energy: -42.124 tors. eta vs tors. theta energy: -67.880 Dist. restrs. and SS energy: 4.788 (S_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: 221 Temperature: 1.300000 Total energy: -793.601519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.601519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.226329 (E_RNA) where: Base-Base interactions energy: -541.903 where: short stacking energy: -234.307 Base-Backbone interact. energy: -0.444 local terms energy: -253.879418 where: bonds (distance) C4'-P energy: -52.876 bonds (distance) P-C4' energy: -43.671 flat angles C4'-P-C4' energy: -64.102 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -59.316 Dist. restrs. and SS energy: 2.625 (S_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: 221 Temperature: 1.350000 Total energy: -757.555377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.555377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.058667 (E_RNA) where: Base-Base interactions energy: -505.319 where: short stacking energy: -204.025 Base-Backbone interact. energy: -3.995 local terms energy: -250.744200 where: bonds (distance) C4'-P energy: -38.484 bonds (distance) P-C4' energy: -48.410 flat angles C4'-P-C4' energy: -61.153 flat angles P-C4'-P energy: -44.247 tors. eta vs tors. theta energy: -58.449 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1118.205492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.205492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.954318 (E_RNA) where: Base-Base interactions energy: -764.861 where: short stacking energy: -322.689 Base-Backbone interact. energy: -0.736 local terms energy: -354.356938 where: bonds (distance) C4'-P energy: -66.386 bonds (distance) P-C4' energy: -63.763 flat angles C4'-P-C4' energy: -71.690 flat angles P-C4'-P energy: -55.193 tors. eta vs tors. theta energy: -97.325 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1097.952349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.952349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.981810 (E_RNA) where: Base-Base interactions energy: -773.258 where: short stacking energy: -309.793 Base-Backbone interact. energy: 1.354 local terms energy: -333.077547 where: bonds (distance) C4'-P energy: -66.925 bonds (distance) P-C4' energy: -54.663 flat angles C4'-P-C4' energy: -74.193 flat angles P-C4'-P energy: -45.505 tors. eta vs tors. theta energy: -91.792 Dist. restrs. and SS energy: 7.029 (S_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: 222 Temperature: 1.000000 Total energy: -993.491057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.491057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.711374 (E_RNA) where: Base-Base interactions energy: -684.966 where: short stacking energy: -290.843 Base-Backbone interact. energy: 0.344 local terms energy: -315.088995 where: bonds (distance) C4'-P energy: -62.198 bonds (distance) P-C4' energy: -68.715 flat angles C4'-P-C4' energy: -62.605 flat angles P-C4'-P energy: -42.265 tors. eta vs tors. theta energy: -79.306 Dist. restrs. and SS energy: 6.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -995.449035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.449035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.612057 (E_RNA) where: Base-Base interactions energy: -684.155 where: short stacking energy: -268.870 Base-Backbone interact. energy: -1.002 local terms energy: -312.454653 where: bonds (distance) C4'-P energy: -57.226 bonds (distance) P-C4' energy: -62.122 flat angles C4'-P-C4' energy: -66.498 flat angles P-C4'-P energy: -43.891 tors. eta vs tors. theta energy: -82.717 Dist. restrs. and SS energy: 2.163 (S_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: 222 Temperature: 1.100000 Total energy: -980.012602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.012602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.919401 (E_RNA) where: Base-Base interactions energy: -679.904 where: short stacking energy: -303.263 Base-Backbone interact. energy: -1.051 local terms energy: -305.964724 where: bonds (distance) C4'-P energy: -61.539 bonds (distance) P-C4' energy: -48.213 flat angles C4'-P-C4' energy: -67.460 flat angles P-C4'-P energy: -39.892 tors. eta vs tors. theta energy: -88.860 Dist. restrs. and SS energy: 6.907 (S_DIST_RNA) chem. 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: -938.659163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.659163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.888128 (E_RNA) where: Base-Base interactions energy: -638.839 where: short stacking energy: -277.442 Base-Backbone interact. energy: -0.197 local terms energy: -301.852163 where: bonds (distance) C4'-P energy: -59.367 bonds (distance) P-C4' energy: -60.004 flat angles C4'-P-C4' energy: -57.149 flat angles P-C4'-P energy: -42.735 tors. eta vs tors. theta energy: -82.597 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. 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: -904.889795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.889795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.494171 (E_RNA) where: Base-Base interactions energy: -614.619 where: short stacking energy: -272.340 Base-Backbone interact. energy: -0.118 local terms energy: -291.757142 where: bonds (distance) C4'-P energy: -57.841 bonds (distance) P-C4' energy: -47.991 flat angles C4'-P-C4' energy: -55.618 flat angles P-C4'-P energy: -48.667 tors. eta vs tors. theta energy: -81.640 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -825.372235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.372235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.123956 (E_RNA) where: Base-Base interactions energy: -565.912 where: short stacking energy: -258.743 Base-Backbone interact. energy: -1.090 local terms energy: -261.121920 where: bonds (distance) C4'-P energy: -51.803 bonds (distance) P-C4' energy: -51.823 flat angles C4'-P-C4' energy: -61.587 flat angles P-C4'-P energy: -35.901 tors. eta vs tors. theta energy: -60.007 Dist. restrs. and SS energy: 2.752 (S_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: 222 Temperature: 1.300000 Total energy: -791.181363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.181363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.763955 (E_RNA) where: Base-Base interactions energy: -575.135 where: short stacking energy: -238.636 Base-Backbone interact. energy: -0.399 local terms energy: -220.230138 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -48.965 flat angles C4'-P-C4' energy: -54.148 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -51.888 Dist. restrs. and SS energy: 4.583 (S_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: 222 Temperature: 1.350000 Total energy: -724.513176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.513176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.285812 (E_RNA) where: Base-Base interactions energy: -501.537 where: short stacking energy: -202.456 Base-Backbone interact. energy: 2.222 local terms energy: -230.970656 where: bonds (distance) C4'-P energy: -53.155 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -59.821 flat angles P-C4'-P energy: -31.198 tors. eta vs tors. theta energy: -46.057 Dist. restrs. and SS energy: 5.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1124.347018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.347018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.350432 (E_RNA) where: Base-Base interactions energy: -771.443 where: short stacking energy: -329.786 Base-Backbone interact. energy: -0.286 local terms energy: -354.621207 where: bonds (distance) C4'-P energy: -69.041 bonds (distance) P-C4' energy: -64.993 flat angles C4'-P-C4' energy: -74.591 flat angles P-C4'-P energy: -48.759 tors. eta vs tors. theta energy: -97.237 Dist. restrs. and SS energy: 2.003 (S_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: 223 Temperature: 0.950000 Total energy: -1040.722403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.722403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.297539 (E_RNA) where: Base-Base interactions energy: -702.946 where: short stacking energy: -311.593 Base-Backbone interact. energy: -0.808 local terms energy: -343.543853 where: bonds (distance) C4'-P energy: -66.462 bonds (distance) P-C4' energy: -67.635 flat angles C4'-P-C4' energy: -68.047 flat angles P-C4'-P energy: -46.891 tors. eta vs tors. theta energy: -94.510 Dist. restrs. and SS energy: 6.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1091.927757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.927757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.523435 (E_RNA) where: Base-Base interactions energy: -763.269 where: short stacking energy: -310.756 Base-Backbone interact. energy: -0.134 local terms energy: -335.119820 where: bonds (distance) C4'-P energy: -56.859 bonds (distance) P-C4' energy: -65.772 flat angles C4'-P-C4' energy: -76.344 flat angles P-C4'-P energy: -51.632 tors. eta vs tors. theta energy: -84.513 Dist. restrs. and SS energy: 6.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -981.359899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.359899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.925643 (E_RNA) where: Base-Base interactions energy: -674.898 where: short stacking energy: -281.730 Base-Backbone interact. energy: -0.585 local terms energy: -307.442297 where: bonds (distance) C4'-P energy: -55.402 bonds (distance) P-C4' energy: -52.395 flat angles C4'-P-C4' energy: -72.213 flat angles P-C4'-P energy: -46.167 tors. eta vs tors. theta energy: -81.266 Dist. restrs. and SS energy: 1.566 (S_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: 223 Temperature: 1.100000 Total energy: -992.262857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.262857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.898086 (E_RNA) where: Base-Base interactions energy: -688.465 where: short stacking energy: -304.979 Base-Backbone interact. energy: -1.768 local terms energy: -304.665048 where: bonds (distance) C4'-P energy: -51.939 bonds (distance) P-C4' energy: -62.129 flat angles C4'-P-C4' energy: -65.851 flat angles P-C4'-P energy: -39.169 tors. eta vs tors. theta energy: -85.576 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. 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: -891.649993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.649993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.489576 (E_RNA) where: Base-Base interactions energy: -610.185 where: short stacking energy: -252.755 Base-Backbone interact. energy: -1.390 local terms energy: -281.914880 where: bonds (distance) C4'-P energy: -48.224 bonds (distance) P-C4' energy: -61.612 flat angles C4'-P-C4' energy: -59.090 flat angles P-C4'-P energy: -46.048 tors. eta vs tors. theta energy: -66.940 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. 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: -865.896646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.896646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.381894 (E_RNA) where: Base-Base interactions energy: -602.008 where: short stacking energy: -245.792 Base-Backbone interact. energy: 6.253 local terms energy: -272.627419 where: bonds (distance) C4'-P energy: -47.912 bonds (distance) P-C4' energy: -56.837 flat angles C4'-P-C4' energy: -59.196 flat angles P-C4'-P energy: -41.205 tors. eta vs tors. theta energy: -67.478 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -793.707617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.707617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.854380 (E_RNA) where: Base-Base interactions energy: -535.111 where: short stacking energy: -233.444 Base-Backbone interact. energy: 0.043 local terms energy: -263.786249 where: bonds (distance) C4'-P energy: -66.860 bonds (distance) P-C4' energy: -41.159 flat angles C4'-P-C4' energy: -60.357 flat angles P-C4'-P energy: -38.289 tors. eta vs tors. theta energy: -57.120 Dist. restrs. and SS energy: 5.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -822.418244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.418244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.730485 (E_RNA) where: Base-Base interactions energy: -567.577 where: short stacking energy: -236.522 Base-Backbone interact. energy: 2.879 local terms energy: -262.032472 where: bonds (distance) C4'-P energy: -54.444 bonds (distance) P-C4' energy: -52.629 flat angles C4'-P-C4' energy: -57.706 flat angles P-C4'-P energy: -35.028 tors. eta vs tors. theta energy: -62.225 Dist. restrs. and SS energy: 4.312 (S_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: 223 Temperature: 1.350000 Total energy: -721.832641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.832641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.621049 (E_RNA) where: Base-Base interactions energy: -498.551 where: short stacking energy: -207.028 Base-Backbone interact. energy: -0.145 local terms energy: -224.925811 where: bonds (distance) C4'-P energy: -54.209 bonds (distance) P-C4' energy: -46.858 flat angles C4'-P-C4' energy: -44.172 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1114.739761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.739761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.120292 (E_RNA) where: Base-Base interactions energy: -750.149 where: short stacking energy: -317.168 Base-Backbone interact. energy: -2.198 local terms energy: -363.773217 where: bonds (distance) C4'-P energy: -70.965 bonds (distance) P-C4' energy: -68.475 flat angles C4'-P-C4' energy: -78.142 flat angles P-C4'-P energy: -46.852 tors. eta vs tors. theta energy: -99.340 Dist. restrs. and SS energy: 1.381 (S_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: 224 Temperature: 0.950000 Total energy: -1018.466109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.466109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.154484 (E_RNA) where: Base-Base interactions energy: -684.930 where: short stacking energy: -305.258 Base-Backbone interact. energy: -2.140 local terms energy: -337.084513 where: bonds (distance) C4'-P energy: -59.393 bonds (distance) P-C4' energy: -59.357 flat angles C4'-P-C4' energy: -77.922 flat angles P-C4'-P energy: -50.985 tors. eta vs tors. theta energy: -89.427 Dist. restrs. and SS energy: 5.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1078.053632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.053632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.610489 (E_RNA) where: Base-Base interactions energy: -773.108 where: short stacking energy: -306.386 Base-Backbone interact. energy: 6.214 local terms energy: -317.716325 where: bonds (distance) C4'-P energy: -65.024 bonds (distance) P-C4' energy: -58.421 flat angles C4'-P-C4' energy: -66.350 flat angles P-C4'-P energy: -40.797 tors. eta vs tors. theta energy: -87.124 Dist. restrs. and SS energy: 6.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -970.641556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.641556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.574513 (E_RNA) where: Base-Base interactions energy: -670.882 where: short stacking energy: -298.068 Base-Backbone interact. energy: -0.417 local terms energy: -301.275614 where: bonds (distance) C4'-P energy: -55.099 bonds (distance) P-C4' energy: -59.646 flat angles C4'-P-C4' energy: -55.949 flat angles P-C4'-P energy: -44.479 tors. eta vs tors. theta energy: -86.103 Dist. restrs. and SS energy: 1.933 (S_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: 224 Temperature: 1.100000 Total energy: -994.791220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.791220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.286784 (E_RNA) where: Base-Base interactions energy: -670.685 where: short stacking energy: -287.146 Base-Backbone interact. energy: -3.706 local terms energy: -321.896087 where: bonds (distance) C4'-P energy: -54.944 bonds (distance) P-C4' energy: -60.704 flat angles C4'-P-C4' energy: -77.319 flat angles P-C4'-P energy: -44.262 tors. eta vs tors. theta energy: -84.667 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. 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: -931.675771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.675771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.654749 (E_RNA) where: Base-Base interactions energy: -636.928 where: short stacking energy: -278.352 Base-Backbone interact. energy: -1.427 local terms energy: -294.299622 where: bonds (distance) C4'-P energy: -56.400 bonds (distance) P-C4' energy: -47.012 flat angles C4'-P-C4' energy: -65.331 flat angles P-C4'-P energy: -40.369 tors. eta vs tors. theta energy: -85.187 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. 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: -912.023670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.023670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.168642 (E_RNA) where: Base-Base interactions energy: -645.383 where: short stacking energy: -281.747 Base-Backbone interact. energy: 0.723 local terms energy: -269.508948 where: bonds (distance) C4'-P energy: -53.866 bonds (distance) P-C4' energy: -47.198 flat angles C4'-P-C4' energy: -52.627 flat angles P-C4'-P energy: -38.849 tors. eta vs tors. theta energy: -76.969 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -782.871198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.871198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.236587 (E_RNA) where: Base-Base interactions energy: -549.099 where: short stacking energy: -231.851 Base-Backbone interact. energy: -0.730 local terms energy: -233.408037 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -48.746 flat angles C4'-P-C4' energy: -52.985 flat angles P-C4'-P energy: -36.564 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -817.444900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.444900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.588110 (E_RNA) where: Base-Base interactions energy: -566.061 where: short stacking energy: -242.975 Base-Backbone interact. energy: -1.623 local terms energy: -251.903351 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -58.444 flat angles C4'-P-C4' energy: -62.092 flat angles P-C4'-P energy: -37.466 tors. eta vs tors. theta energy: -59.045 Dist. restrs. and SS energy: 2.143 (S_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: 224 Temperature: 1.350000 Total energy: -767.978101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.978101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.719543 (E_RNA) where: Base-Base interactions energy: -509.945 where: short stacking energy: -204.395 Base-Backbone interact. energy: -0.087 local terms energy: -259.687834 where: bonds (distance) C4'-P energy: -49.391 bonds (distance) P-C4' energy: -63.722 flat angles C4'-P-C4' energy: -61.561 flat angles P-C4'-P energy: -39.137 tors. eta vs tors. theta energy: -45.877 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1124.862429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.862429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.259503 (E_RNA) where: Base-Base interactions energy: -783.036 where: short stacking energy: -331.319 Base-Backbone interact. energy: -0.344 local terms energy: -342.879623 where: bonds (distance) C4'-P energy: -57.301 bonds (distance) P-C4' energy: -62.728 flat angles C4'-P-C4' energy: -70.225 flat angles P-C4'-P energy: -52.266 tors. eta vs tors. theta energy: -100.360 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1088.102696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.102696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.560815 (E_RNA) where: Base-Base interactions energy: -766.514 where: short stacking energy: -314.855 Base-Backbone interact. energy: -1.370 local terms energy: -326.677177 where: bonds (distance) C4'-P energy: -60.435 bonds (distance) P-C4' energy: -62.909 flat angles C4'-P-C4' energy: -70.461 flat angles P-C4'-P energy: -41.652 tors. eta vs tors. theta energy: -91.220 Dist. restrs. and SS energy: 6.458 (S_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: 225 Temperature: 1.000000 Total energy: -985.489388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.489388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.837933 (E_RNA) where: Base-Base interactions energy: -670.005 where: short stacking energy: -296.506 Base-Backbone interact. energy: -1.120 local terms energy: -320.713579 where: bonds (distance) C4'-P energy: -58.553 bonds (distance) P-C4' energy: -60.253 flat angles C4'-P-C4' energy: -71.743 flat angles P-C4'-P energy: -47.589 tors. eta vs tors. theta energy: -82.575 Dist. restrs. and SS energy: 6.349 (S_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: -997.939703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.939703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.470899 (E_RNA) where: Base-Base interactions energy: -670.735 where: short stacking energy: -288.659 Base-Backbone interact. energy: -3.045 local terms energy: -325.690966 where: bonds (distance) C4'-P energy: -47.623 bonds (distance) P-C4' energy: -61.516 flat angles C4'-P-C4' energy: -71.577 flat angles P-C4'-P energy: -51.953 tors. eta vs tors. theta energy: -93.023 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -930.322744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.322744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.181399 (E_RNA) where: Base-Base interactions energy: -621.447 where: short stacking energy: -272.222 Base-Backbone interact. energy: 0.014 local terms energy: -309.748188 where: bonds (distance) C4'-P energy: -59.744 bonds (distance) P-C4' energy: -54.440 flat angles C4'-P-C4' energy: -67.608 flat angles P-C4'-P energy: -50.877 tors. eta vs tors. theta energy: -77.079 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. 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: -907.047181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.047181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.225194 (E_RNA) where: Base-Base interactions energy: -615.394 where: short stacking energy: -263.960 Base-Backbone interact. energy: 2.233 local terms energy: -296.063895 where: bonds (distance) C4'-P energy: -49.458 bonds (distance) P-C4' energy: -52.364 flat angles C4'-P-C4' energy: -68.945 flat angles P-C4'-P energy: -50.820 tors. eta vs tors. theta energy: -74.477 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. 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: -902.510127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.510127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.391060 (E_RNA) where: Base-Base interactions energy: -643.217 where: short stacking energy: -250.834 Base-Backbone interact. energy: 1.813 local terms energy: -262.986739 where: bonds (distance) C4'-P energy: -49.082 bonds (distance) P-C4' energy: -46.671 flat angles C4'-P-C4' energy: -66.068 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -71.097 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -823.702016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.702016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.159409 (E_RNA) where: Base-Base interactions energy: -588.249 where: short stacking energy: -250.048 Base-Backbone interact. energy: -0.918 local terms energy: -235.992634 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -47.945 flat angles C4'-P-C4' energy: -50.313 flat angles P-C4'-P energy: -31.884 tors. eta vs tors. theta energy: -63.964 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -776.216034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.216034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.885608 (E_RNA) where: Base-Base interactions energy: -542.715 where: short stacking energy: -225.936 Base-Backbone interact. energy: 2.915 local terms energy: -237.085405 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -43.902 flat angles C4'-P-C4' energy: -57.979 flat angles P-C4'-P energy: -36.905 tors. eta vs tors. theta energy: -59.472 Dist. restrs. and SS energy: 0.670 (S_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: 225 Temperature: 1.350000 Total energy: -727.139427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.139427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.826512 (E_RNA) where: Base-Base interactions energy: -504.054 where: short stacking energy: -207.051 Base-Backbone interact. energy: 0.040 local terms energy: -224.812996 where: bonds (distance) C4'-P energy: -53.375 bonds (distance) P-C4' energy: -54.818 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -42.026 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1142.098084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.098084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.137887 (E_RNA) where: Base-Base interactions energy: -786.754 where: short stacking energy: -321.888 Base-Backbone interact. energy: 0.470 local terms energy: -356.853652 where: bonds (distance) C4'-P energy: -60.178 bonds (distance) P-C4' energy: -63.901 flat angles C4'-P-C4' energy: -79.922 flat angles P-C4'-P energy: -49.694 tors. eta vs tors. theta energy: -103.159 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1081.983371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.983371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.568968 (E_RNA) where: Base-Base interactions energy: -745.232 where: short stacking energy: -301.166 Base-Backbone interact. energy: -0.929 local terms energy: -341.408015 where: bonds (distance) C4'-P energy: -67.289 bonds (distance) P-C4' energy: -65.047 flat angles C4'-P-C4' energy: -70.991 flat angles P-C4'-P energy: -55.342 tors. eta vs tors. theta energy: -82.739 Dist. restrs. and SS energy: 5.586 (S_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: -1024.598161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.598161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.060909 (E_RNA) where: Base-Base interactions energy: -715.435 where: short stacking energy: -296.439 Base-Backbone interact. energy: 0.569 local terms energy: -311.195343 where: bonds (distance) C4'-P energy: -54.666 bonds (distance) P-C4' energy: -55.068 flat angles C4'-P-C4' energy: -70.711 flat angles P-C4'-P energy: -45.186 tors. eta vs tors. theta energy: -85.565 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -997.029827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.029827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.427287 (E_RNA) where: Base-Base interactions energy: -677.714 where: short stacking energy: -305.833 Base-Backbone interact. energy: 1.367 local terms energy: -326.080398 where: bonds (distance) C4'-P energy: -59.254 bonds (distance) P-C4' energy: -58.672 flat angles C4'-P-C4' energy: -62.909 flat angles P-C4'-P energy: -56.677 tors. eta vs tors. theta energy: -88.568 Dist. restrs. and SS energy: 5.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -945.582220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.582220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.940980 (E_RNA) where: Base-Base interactions energy: -650.694 where: short stacking energy: -283.268 Base-Backbone interact. energy: -1.433 local terms energy: -293.813969 where: bonds (distance) C4'-P energy: -55.272 bonds (distance) P-C4' energy: -53.609 flat angles C4'-P-C4' energy: -63.458 flat angles P-C4'-P energy: -46.264 tors. eta vs tors. theta energy: -75.211 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. 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: -947.793530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.793530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.958593 (E_RNA) where: Base-Base interactions energy: -651.335 where: short stacking energy: -261.644 Base-Backbone interact. energy: 0.255 local terms energy: -299.878745 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -66.933 flat angles C4'-P-C4' energy: -70.973 flat angles P-C4'-P energy: -46.716 tors. eta vs tors. theta energy: -76.446 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. 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: -875.493168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.493168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.476475 (E_RNA) where: Base-Base interactions energy: -601.981 where: short stacking energy: -253.045 Base-Backbone interact. energy: -2.626 local terms energy: -272.869568 where: bonds (distance) C4'-P energy: -52.862 bonds (distance) P-C4' energy: -48.506 flat angles C4'-P-C4' energy: -59.063 flat angles P-C4'-P energy: -46.821 tors. eta vs tors. theta energy: -65.618 Dist. restrs. and SS energy: 1.983 (S_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: 226 Temperature: 1.250000 Total energy: -876.768067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.768067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.586084 (E_RNA) where: Base-Base interactions energy: -612.179 where: short stacking energy: -265.351 Base-Backbone interact. energy: -1.260 local terms energy: -266.146430 where: bonds (distance) C4'-P energy: -49.071 bonds (distance) P-C4' energy: -57.754 flat angles C4'-P-C4' energy: -56.945 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: -70.384 Dist. restrs. and SS energy: 2.818 (S_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: 226 Temperature: 1.300000 Total energy: -804.187836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.187836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.237077 (E_RNA) where: Base-Base interactions energy: -551.132 where: short stacking energy: -219.644 Base-Backbone interact. energy: -3.713 local terms energy: -254.392254 where: bonds (distance) C4'-P energy: -46.032 bonds (distance) P-C4' energy: -57.133 flat angles C4'-P-C4' energy: -62.497 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -63.937 Dist. restrs. and SS energy: 5.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -728.117652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.117652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.627701 (E_RNA) where: Base-Base interactions energy: -496.763 where: short stacking energy: -200.713 Base-Backbone interact. energy: -1.193 local terms energy: -230.671701 where: bonds (distance) C4'-P energy: -49.794 bonds (distance) P-C4' energy: -56.659 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -34.815 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1118.550317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.550317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.387176 (E_RNA) where: Base-Base interactions energy: -763.221 where: short stacking energy: -318.633 Base-Backbone interact. energy: -1.130 local terms energy: -356.035372 where: bonds (distance) C4'-P energy: -62.324 bonds (distance) P-C4' energy: -58.681 flat angles C4'-P-C4' energy: -76.315 flat angles P-C4'-P energy: -54.539 tors. eta vs tors. theta energy: -104.176 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1114.077414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.077414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.625601 (E_RNA) where: Base-Base interactions energy: -775.301 where: short stacking energy: -313.829 Base-Backbone interact. energy: -2.303 local terms energy: -343.021226 where: bonds (distance) C4'-P energy: -64.811 bonds (distance) P-C4' energy: -63.232 flat angles C4'-P-C4' energy: -78.562 flat angles P-C4'-P energy: -47.676 tors. eta vs tors. theta energy: -88.741 Dist. restrs. and SS energy: 6.548 (S_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: 227 Temperature: 1.000000 Total energy: -1033.112814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.112814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.198571 (E_RNA) where: Base-Base interactions energy: -711.973 where: short stacking energy: -299.663 Base-Backbone interact. energy: -2.311 local terms energy: -320.913988 where: bonds (distance) C4'-P energy: -56.327 bonds (distance) P-C4' energy: -51.348 flat angles C4'-P-C4' energy: -66.246 flat angles P-C4'-P energy: -50.452 tors. eta vs tors. theta energy: -96.542 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -985.270890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.270890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.340988 (E_RNA) where: Base-Base interactions energy: -677.814 where: short stacking energy: -302.370 Base-Backbone interact. energy: -0.523 local terms energy: -312.004196 where: bonds (distance) C4'-P energy: -59.415 bonds (distance) P-C4' energy: -61.462 flat angles C4'-P-C4' energy: -64.342 flat angles P-C4'-P energy: -40.629 tors. eta vs tors. theta energy: -86.156 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -944.851827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.851827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.980088 (E_RNA) where: Base-Base interactions energy: -647.518 where: short stacking energy: -273.435 Base-Backbone interact. energy: -1.154 local terms energy: -296.308303 where: bonds (distance) C4'-P energy: -61.048 bonds (distance) P-C4' energy: -61.958 flat angles C4'-P-C4' energy: -59.545 flat angles P-C4'-P energy: -40.825 tors. eta vs tors. theta energy: -72.932 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -944.036240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.036240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.066426 (E_RNA) where: Base-Base interactions energy: -645.584 where: short stacking energy: -263.732 Base-Backbone interact. energy: -2.091 local terms energy: -298.391567 where: bonds (distance) C4'-P energy: -55.616 bonds (distance) P-C4' energy: -57.803 flat angles C4'-P-C4' energy: -72.729 flat angles P-C4'-P energy: -40.877 tors. eta vs tors. theta energy: -71.367 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -879.177386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.177386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.237285 (E_RNA) where: Base-Base interactions energy: -621.605 where: short stacking energy: -252.440 Base-Backbone interact. energy: 0.001 local terms energy: -259.632998 where: bonds (distance) C4'-P energy: -56.992 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -65.731 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -65.016 Dist. restrs. and SS energy: 2.060 (S_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: 227 Temperature: 1.250000 Total energy: -867.771847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.771847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.863271 (E_RNA) where: Base-Base interactions energy: -592.999 where: short stacking energy: -266.209 Base-Backbone interact. energy: 0.235 local terms energy: -280.098432 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -59.344 flat angles C4'-P-C4' energy: -63.251 flat angles P-C4'-P energy: -38.999 tors. eta vs tors. theta energy: -73.720 Dist. restrs. and SS energy: 5.091 (S_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: 227 Temperature: 1.300000 Total energy: -755.353639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.353639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.381071 (E_RNA) where: Base-Base interactions energy: -509.961 where: short stacking energy: -218.316 Base-Backbone interact. energy: -0.519 local terms energy: -245.901614 where: bonds (distance) C4'-P energy: -48.913 bonds (distance) P-C4' energy: -51.281 flat angles C4'-P-C4' energy: -61.512 flat angles P-C4'-P energy: -38.409 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -676.329367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.329367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.340809 (E_RNA) where: Base-Base interactions energy: -440.380 where: short stacking energy: -184.828 Base-Backbone interact. energy: -0.998 local terms energy: -241.963183 where: bonds (distance) C4'-P energy: -57.520 bonds (distance) P-C4' energy: -52.822 flat angles C4'-P-C4' energy: -60.536 flat angles P-C4'-P energy: -35.565 tors. eta vs tors. theta energy: -35.521 Dist. restrs. and SS energy: 7.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1116.698017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.698017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.189272 (E_RNA) where: Base-Base interactions energy: -771.994 where: short stacking energy: -331.186 Base-Backbone interact. energy: -0.209 local terms energy: -345.986423 where: bonds (distance) C4'-P energy: -61.292 bonds (distance) P-C4' energy: -66.669 flat angles C4'-P-C4' energy: -69.369 flat angles P-C4'-P energy: -47.665 tors. eta vs tors. theta energy: -100.992 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1104.136300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.136300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.470288 (E_RNA) where: Base-Base interactions energy: -768.235 where: short stacking energy: -318.348 Base-Backbone interact. energy: -1.266 local terms energy: -339.969646 where: bonds (distance) C4'-P energy: -57.644 bonds (distance) P-C4' energy: -68.822 flat angles C4'-P-C4' energy: -69.945 flat angles P-C4'-P energy: -49.374 tors. eta vs tors. theta energy: -94.185 Dist. restrs. and SS energy: 5.334 (S_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: 228 Temperature: 1.000000 Total energy: -1020.854567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.854567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.391028 (E_RNA) where: Base-Base interactions energy: -689.334 where: short stacking energy: -291.444 Base-Backbone interact. energy: -1.864 local terms energy: -335.192538 where: bonds (distance) C4'-P energy: -60.267 bonds (distance) P-C4' energy: -68.285 flat angles C4'-P-C4' energy: -72.628 flat angles P-C4'-P energy: -39.925 tors. eta vs tors. theta energy: -94.088 Dist. restrs. and SS energy: 5.536 (S_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: 228 Temperature: 1.050000 Total energy: -1009.188557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.188557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.014087 (E_RNA) where: Base-Base interactions energy: -684.099 where: short stacking energy: -297.824 Base-Backbone interact. energy: -1.617 local terms energy: -325.298548 where: bonds (distance) C4'-P energy: -51.708 bonds (distance) P-C4' energy: -66.035 flat angles C4'-P-C4' energy: -70.052 flat angles P-C4'-P energy: -54.734 tors. eta vs tors. theta energy: -82.770 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -986.855443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.855443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.712034 (E_RNA) where: Base-Base interactions energy: -675.387 where: short stacking energy: -275.650 Base-Backbone interact. energy: -1.063 local terms energy: -312.261675 where: bonds (distance) C4'-P energy: -58.699 bonds (distance) P-C4' energy: -56.059 flat angles C4'-P-C4' energy: -67.778 flat angles P-C4'-P energy: -41.581 tors. eta vs tors. theta energy: -88.145 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -910.358535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.358535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.786319 (E_RNA) where: Base-Base interactions energy: -614.612 where: short stacking energy: -266.553 Base-Backbone interact. energy: -1.222 local terms energy: -295.952142 where: bonds (distance) C4'-P energy: -56.062 bonds (distance) P-C4' energy: -64.146 flat angles C4'-P-C4' energy: -62.198 flat angles P-C4'-P energy: -36.504 tors. eta vs tors. theta energy: -77.042 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -885.580019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.580019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.475853 (E_RNA) where: Base-Base interactions energy: -614.538 where: short stacking energy: -275.670 Base-Backbone interact. energy: 2.794 local terms energy: -276.732491 where: bonds (distance) C4'-P energy: -50.276 bonds (distance) P-C4' energy: -49.431 flat angles C4'-P-C4' energy: -59.919 flat angles P-C4'-P energy: -50.095 tors. eta vs tors. theta energy: -67.011 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -853.483588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.483588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.275673 (E_RNA) where: Base-Base interactions energy: -589.477 where: short stacking energy: -242.446 Base-Backbone interact. energy: -0.937 local terms energy: -269.861104 where: bonds (distance) C4'-P energy: -43.084 bonds (distance) P-C4' energy: -61.748 flat angles C4'-P-C4' energy: -67.344 flat angles P-C4'-P energy: -40.725 tors. eta vs tors. theta energy: -56.960 Dist. restrs. and SS energy: 6.792 (S_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: 228 Temperature: 1.300000 Total energy: -820.680579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.680579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.334667 (E_RNA) where: Base-Base interactions energy: -564.451 where: short stacking energy: -248.138 Base-Backbone interact. energy: -0.501 local terms energy: -261.382747 where: bonds (distance) C4'-P energy: -47.329 bonds (distance) P-C4' energy: -59.358 flat angles C4'-P-C4' energy: -54.078 flat angles P-C4'-P energy: -32.694 tors. eta vs tors. theta energy: -67.923 Dist. restrs. and SS energy: 5.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -711.813194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.813194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.326885 (E_RNA) where: Base-Base interactions energy: -484.076 where: short stacking energy: -212.235 Base-Backbone interact. energy: 1.921 local terms energy: -237.171306 where: bonds (distance) C4'-P energy: -48.709 bonds (distance) P-C4' energy: -57.625 flat angles C4'-P-C4' energy: -59.722 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -53.302 Dist. restrs. and SS energy: 7.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1125.079550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.079550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.401339 (E_RNA) where: Base-Base interactions energy: -780.723 where: short stacking energy: -328.844 Base-Backbone interact. energy: -0.249 local terms energy: -345.429305 where: bonds (distance) C4'-P energy: -60.117 bonds (distance) P-C4' energy: -71.881 flat angles C4'-P-C4' energy: -72.970 flat angles P-C4'-P energy: -41.356 tors. eta vs tors. theta energy: -99.106 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1114.191901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.191901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.986188 (E_RNA) where: Base-Base interactions energy: -774.949 where: short stacking energy: -316.695 Base-Backbone interact. energy: -1.311 local terms energy: -343.725746 where: bonds (distance) C4'-P energy: -69.887 bonds (distance) P-C4' energy: -65.002 flat angles C4'-P-C4' energy: -71.399 flat angles P-C4'-P energy: -50.401 tors. eta vs tors. theta energy: -87.037 Dist. restrs. and SS energy: 5.794 (S_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: 229 Temperature: 1.000000 Total energy: -1022.711695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.711695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.980571 (E_RNA) where: Base-Base interactions energy: -678.951 where: short stacking energy: -309.175 Base-Backbone interact. energy: -0.276 local terms energy: -349.753772 where: bonds (distance) C4'-P energy: -69.257 bonds (distance) P-C4' energy: -62.911 flat angles C4'-P-C4' energy: -71.018 flat angles P-C4'-P energy: -57.025 tors. eta vs tors. theta energy: -89.543 Dist. restrs. and SS energy: 6.269 (S_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: 229 Temperature: 1.050000 Total energy: -1042.217212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.217212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.060625 (E_RNA) where: Base-Base interactions energy: -729.898 where: short stacking energy: -303.759 Base-Backbone interact. energy: -1.480 local terms energy: -312.682893 where: bonds (distance) C4'-P energy: -46.369 bonds (distance) P-C4' energy: -66.629 flat angles C4'-P-C4' energy: -66.779 flat angles P-C4'-P energy: -49.897 tors. eta vs tors. theta energy: -83.008 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -984.347999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.347999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.381788 (E_RNA) where: Base-Base interactions energy: -662.047 where: short stacking energy: -280.633 Base-Backbone interact. energy: -0.325 local terms energy: -324.010440 where: bonds (distance) C4'-P energy: -55.376 bonds (distance) P-C4' energy: -67.587 flat angles C4'-P-C4' energy: -66.854 flat angles P-C4'-P energy: -50.373 tors. eta vs tors. theta energy: -83.821 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. 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: -907.960666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.960666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.673093 (E_RNA) where: Base-Base interactions energy: -626.683 where: short stacking energy: -268.222 Base-Backbone interact. energy: -1.981 local terms energy: -286.009100 where: bonds (distance) C4'-P energy: -48.778 bonds (distance) P-C4' energy: -51.388 flat angles C4'-P-C4' energy: -68.161 flat angles P-C4'-P energy: -42.177 tors. eta vs tors. theta energy: -75.504 Dist. restrs. and SS energy: 6.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -893.009433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.009433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.617483 (E_RNA) where: Base-Base interactions energy: -597.167 where: short stacking energy: -238.509 Base-Backbone interact. energy: -1.860 local terms energy: -295.590042 where: bonds (distance) C4'-P energy: -62.748 bonds (distance) P-C4' energy: -62.460 flat angles C4'-P-C4' energy: -52.995 flat angles P-C4'-P energy: -49.572 tors. eta vs tors. theta energy: -67.815 Dist. restrs. and SS energy: 1.608 (S_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: 229 Temperature: 1.250000 Total energy: -837.190965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.190965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.438418 (E_RNA) where: Base-Base interactions energy: -574.606 where: short stacking energy: -244.983 Base-Backbone interact. energy: -1.207 local terms energy: -265.625272 where: bonds (distance) C4'-P energy: -44.438 bonds (distance) P-C4' energy: -61.077 flat angles C4'-P-C4' energy: -51.721 flat angles P-C4'-P energy: -42.250 tors. eta vs tors. theta energy: -66.139 Dist. restrs. and SS energy: 4.247 (S_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: 229 Temperature: 1.300000 Total energy: -790.586066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.586066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.389378 (E_RNA) where: Base-Base interactions energy: -546.566 where: short stacking energy: -231.519 Base-Backbone interact. energy: -1.582 local terms energy: -248.241324 where: bonds (distance) C4'-P energy: -50.225 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -49.951 flat angles P-C4'-P energy: -35.770 tors. eta vs tors. theta energy: -67.072 Dist. restrs. and SS energy: 5.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -758.912436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.912436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.121617 (E_RNA) where: Base-Base interactions energy: -507.892 where: short stacking energy: -206.940 Base-Backbone interact. energy: 4.051 local terms energy: -257.280422 where: bonds (distance) C4'-P energy: -49.122 bonds (distance) P-C4' energy: -52.384 flat angles C4'-P-C4' energy: -57.757 flat angles P-C4'-P energy: -44.824 tors. eta vs tors. theta energy: -53.193 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1115.657618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.657618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.765716 (E_RNA) where: Base-Base interactions energy: -768.403 where: short stacking energy: -334.318 Base-Backbone interact. energy: -0.591 local terms energy: -348.771691 where: bonds (distance) C4'-P energy: -63.268 bonds (distance) P-C4' energy: -57.830 flat angles C4'-P-C4' energy: -78.270 flat angles P-C4'-P energy: -56.562 tors. eta vs tors. theta energy: -92.842 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1102.190337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.190337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.701711 (E_RNA) where: Base-Base interactions energy: -785.766 where: short stacking energy: -330.072 Base-Backbone interact. energy: -1.171 local terms energy: -321.764103 where: bonds (distance) C4'-P energy: -55.899 bonds (distance) P-C4' energy: -57.005 flat angles C4'-P-C4' energy: -65.288 flat angles P-C4'-P energy: -50.958 tors. eta vs tors. theta energy: -92.614 Dist. restrs. and SS energy: 6.511 (S_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: 230 Temperature: 1.000000 Total energy: -1121.502855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.502855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.040611 (E_RNA) where: Base-Base interactions energy: -788.755 where: short stacking energy: -308.521 Base-Backbone interact. energy: -1.194 local terms energy: -333.091796 where: bonds (distance) C4'-P energy: -53.332 bonds (distance) P-C4' energy: -72.315 flat angles C4'-P-C4' energy: -68.107 flat angles P-C4'-P energy: -47.351 tors. eta vs tors. theta energy: -91.986 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -991.636059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.636059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.635852 (E_RNA) where: Base-Base interactions energy: -692.361 where: short stacking energy: -304.294 Base-Backbone interact. energy: -0.736 local terms energy: -304.538978 where: bonds (distance) C4'-P energy: -58.895 bonds (distance) P-C4' energy: -36.830 flat angles C4'-P-C4' energy: -71.401 flat angles P-C4'-P energy: -49.202 tors. eta vs tors. theta energy: -88.210 Dist. restrs. and SS energy: 6.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -978.412280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.412280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.285906 (E_RNA) where: Base-Base interactions energy: -679.956 where: short stacking energy: -287.131 Base-Backbone interact. energy: 0.678 local terms energy: -301.008088 where: bonds (distance) C4'-P energy: -53.404 bonds (distance) P-C4' energy: -60.040 flat angles C4'-P-C4' energy: -63.783 flat angles P-C4'-P energy: -35.945 tors. eta vs tors. theta energy: -87.835 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. 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: -920.780336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.780336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.402666 (E_RNA) where: Base-Base interactions energy: -621.109 where: short stacking energy: -250.290 Base-Backbone interact. energy: 0.302 local terms energy: -306.595969 where: bonds (distance) C4'-P energy: -71.322 bonds (distance) P-C4' energy: -67.545 flat angles C4'-P-C4' energy: -58.191 flat angles P-C4'-P energy: -36.207 tors. eta vs tors. theta energy: -73.332 Dist. restrs. and SS energy: 6.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -904.596523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.596523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.652738 (E_RNA) where: Base-Base interactions energy: -629.896 where: short stacking energy: -266.929 Base-Backbone interact. energy: -2.081 local terms energy: -277.675920 where: bonds (distance) C4'-P energy: -55.145 bonds (distance) P-C4' energy: -64.373 flat angles C4'-P-C4' energy: -55.149 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -72.680 Dist. restrs. and SS energy: 5.056 (S_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: 230 Temperature: 1.250000 Total energy: -834.934624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.934624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.041619 (E_RNA) where: Base-Base interactions energy: -549.735 where: short stacking energy: -229.861 Base-Backbone interact. energy: 2.125 local terms energy: -294.430970 where: bonds (distance) C4'-P energy: -63.759 bonds (distance) P-C4' energy: -64.516 flat angles C4'-P-C4' energy: -60.116 flat angles P-C4'-P energy: -46.025 tors. eta vs tors. theta energy: -60.014 Dist. restrs. and SS energy: 7.107 (S_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: 230 Temperature: 1.300000 Total energy: -842.700342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.700342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.775309 (E_RNA) where: Base-Base interactions energy: -572.824 where: short stacking energy: -224.998 Base-Backbone interact. energy: -1.045 local terms energy: -270.906226 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -55.510 flat angles C4'-P-C4' energy: -64.433 flat angles P-C4'-P energy: -41.031 tors. eta vs tors. theta energy: -63.041 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -708.252049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.252049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.102942 (E_RNA) where: Base-Base interactions energy: -478.388 where: short stacking energy: -203.557 Base-Backbone interact. energy: -0.844 local terms energy: -231.871280 where: bonds (distance) C4'-P energy: -48.869 bonds (distance) P-C4' energy: -52.681 flat angles C4'-P-C4' energy: -58.993 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -46.501 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1124.666319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.666319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.571914 (E_RNA) where: Base-Base interactions energy: -778.843 where: short stacking energy: -318.678 Base-Backbone interact. energy: -0.837 local terms energy: -346.891332 where: bonds (distance) C4'-P energy: -64.516 bonds (distance) P-C4' energy: -62.022 flat angles C4'-P-C4' energy: -76.446 flat angles P-C4'-P energy: -52.437 tors. eta vs tors. theta energy: -91.469 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. 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: -1105.122591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.122591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.855760 (E_RNA) where: Base-Base interactions energy: -783.017 where: short stacking energy: -306.115 Base-Backbone interact. energy: 2.538 local terms energy: -326.376836 where: bonds (distance) C4'-P energy: -59.693 bonds (distance) P-C4' energy: -65.558 flat angles C4'-P-C4' energy: -67.975 flat angles P-C4'-P energy: -46.625 tors. eta vs tors. theta energy: -86.525 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1098.527816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.527816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.860683 (E_RNA) where: Base-Base interactions energy: -767.984 where: short stacking energy: -314.950 Base-Backbone interact. energy: -1.062 local terms energy: -336.815129 where: bonds (distance) C4'-P energy: -63.986 bonds (distance) P-C4' energy: -64.484 flat angles C4'-P-C4' energy: -70.438 flat angles P-C4'-P energy: -41.079 tors. eta vs tors. theta energy: -96.827 Dist. restrs. and SS energy: 7.333 (S_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: 231 Temperature: 1.050000 Total energy: -991.642345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.642345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.460843 (E_RNA) where: Base-Base interactions energy: -662.394 where: short stacking energy: -270.490 Base-Backbone interact. energy: -0.387 local terms energy: -330.680068 where: bonds (distance) C4'-P energy: -53.616 bonds (distance) P-C4' energy: -56.559 flat angles C4'-P-C4' energy: -73.812 flat angles P-C4'-P energy: -55.714 tors. eta vs tors. theta energy: -90.979 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -951.692092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.692092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.043337 (E_RNA) where: Base-Base interactions energy: -656.062 where: short stacking energy: -288.738 Base-Backbone interact. energy: -1.494 local terms energy: -300.487306 where: bonds (distance) C4'-P energy: -66.486 bonds (distance) P-C4' energy: -44.838 flat angles C4'-P-C4' energy: -63.767 flat angles P-C4'-P energy: -47.685 tors. eta vs tors. theta energy: -77.711 Dist. restrs. and SS energy: 6.351 (S_DIST_RNA) chem. 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: -907.760357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.760357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.284904 (E_RNA) where: Base-Base interactions energy: -614.769 where: short stacking energy: -249.269 Base-Backbone interact. energy: -0.903 local terms energy: -299.612116 where: bonds (distance) C4'-P energy: -60.322 bonds (distance) P-C4' energy: -66.099 flat angles C4'-P-C4' energy: -63.168 flat angles P-C4'-P energy: -41.871 tors. eta vs tors. theta energy: -68.152 Dist. restrs. and SS energy: 7.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -894.629825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.629825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.147085 (E_RNA) where: Base-Base interactions energy: -612.809 where: short stacking energy: -253.127 Base-Backbone interact. energy: -0.392 local terms energy: -282.946558 where: bonds (distance) C4'-P energy: -55.529 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -68.504 flat angles P-C4'-P energy: -39.290 tors. eta vs tors. theta energy: -71.719 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -849.774302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.774302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.139468 (E_RNA) where: Base-Base interactions energy: -587.236 where: short stacking energy: -227.115 Base-Backbone interact. energy: -0.986 local terms energy: -268.917491 where: bonds (distance) C4'-P energy: -51.738 bonds (distance) P-C4' energy: -67.226 flat angles C4'-P-C4' energy: -58.382 flat angles P-C4'-P energy: -32.186 tors. eta vs tors. theta energy: -59.386 Dist. restrs. and SS energy: 7.365 (S_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: 231 Temperature: 1.300000 Total energy: -843.173866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.173866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.871890 (E_RNA) where: Base-Base interactions energy: -561.096 where: short stacking energy: -220.239 Base-Backbone interact. energy: 2.698 local terms energy: -285.474031 where: bonds (distance) C4'-P energy: -63.652 bonds (distance) P-C4' energy: -55.822 flat angles C4'-P-C4' energy: -57.380 flat angles P-C4'-P energy: -39.124 tors. eta vs tors. theta energy: -69.495 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -698.386819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.386819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.954038 (E_RNA) where: Base-Base interactions energy: -467.018 where: short stacking energy: -195.985 Base-Backbone interact. energy: -0.359 local terms energy: -235.577450 where: bonds (distance) C4'-P energy: -48.187 bonds (distance) P-C4' energy: -54.969 flat angles C4'-P-C4' energy: -52.686 flat angles P-C4'-P energy: -36.345 tors. eta vs tors. theta energy: -43.392 Dist. restrs. and SS energy: 4.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1109.136143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.136143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.928558 (E_RNA) where: Base-Base interactions energy: -755.600 where: short stacking energy: -308.437 Base-Backbone interact. energy: -0.256 local terms energy: -355.072671 where: bonds (distance) C4'-P energy: -67.876 bonds (distance) P-C4' energy: -65.918 flat angles C4'-P-C4' energy: -70.048 flat angles P-C4'-P energy: -57.106 tors. eta vs tors. theta energy: -94.125 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. 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: -1128.135670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.135670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.807005 (E_RNA) where: Base-Base interactions energy: -810.259 where: short stacking energy: -312.092 Base-Backbone interact. energy: -1.769 local terms energy: -317.778970 where: bonds (distance) C4'-P energy: -68.428 bonds (distance) P-C4' energy: -54.397 flat angles C4'-P-C4' energy: -68.642 flat angles P-C4'-P energy: -42.755 tors. eta vs tors. theta energy: -83.557 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1079.504314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.504314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.383332 (E_RNA) where: Base-Base interactions energy: -749.066 where: short stacking energy: -309.387 Base-Backbone interact. energy: 0.117 local terms energy: -336.434801 where: bonds (distance) C4'-P energy: -64.857 bonds (distance) P-C4' energy: -63.357 flat angles C4'-P-C4' energy: -70.125 flat angles P-C4'-P energy: -48.615 tors. eta vs tors. theta energy: -89.480 Dist. restrs. and SS energy: 5.879 (S_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: 232 Temperature: 1.050000 Total energy: -1005.960112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.960112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.107429 (E_RNA) where: Base-Base interactions energy: -709.849 where: short stacking energy: -276.326 Base-Backbone interact. energy: -0.985 local terms energy: -297.273226 where: bonds (distance) C4'-P energy: -55.099 bonds (distance) P-C4' energy: -51.510 flat angles C4'-P-C4' energy: -75.773 flat angles P-C4'-P energy: -37.249 tors. eta vs tors. theta energy: -77.643 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -967.251877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.251877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.501752 (E_RNA) where: Base-Base interactions energy: -656.756 where: short stacking energy: -304.511 Base-Backbone interact. energy: -2.807 local terms energy: -313.939451 where: bonds (distance) C4'-P energy: -54.489 bonds (distance) P-C4' energy: -55.106 flat angles C4'-P-C4' energy: -73.799 flat angles P-C4'-P energy: -41.616 tors. eta vs tors. theta energy: -88.930 Dist. restrs. and SS energy: 6.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -900.348847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.348847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.637624 (E_RNA) where: Base-Base interactions energy: -635.629 where: short stacking energy: -265.545 Base-Backbone interact. energy: 1.756 local terms energy: -272.764395 where: bonds (distance) C4'-P energy: -44.599 bonds (distance) P-C4' energy: -55.111 flat angles C4'-P-C4' energy: -63.393 flat angles P-C4'-P energy: -34.611 tors. eta vs tors. theta energy: -75.052 Dist. restrs. and SS energy: 6.289 (S_DIST_RNA) chem. 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: -884.638395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.638395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.938515 (E_RNA) where: Base-Base interactions energy: -598.132 where: short stacking energy: -246.367 Base-Backbone interact. energy: -0.544 local terms energy: -287.262559 where: bonds (distance) C4'-P energy: -60.521 bonds (distance) P-C4' energy: -52.825 flat angles C4'-P-C4' energy: -62.115 flat angles P-C4'-P energy: -43.557 tors. eta vs tors. theta energy: -68.245 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -792.136103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.136103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.126205 (E_RNA) where: Base-Base interactions energy: -532.543 where: short stacking energy: -212.323 Base-Backbone interact. energy: -0.742 local terms energy: -261.841566 where: bonds (distance) C4'-P energy: -49.513 bonds (distance) P-C4' energy: -61.949 flat angles C4'-P-C4' energy: -54.919 flat angles P-C4'-P energy: -40.407 tors. eta vs tors. theta energy: -55.054 Dist. restrs. and SS energy: 2.990 (S_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: 232 Temperature: 1.300000 Total energy: -773.562264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.562264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.178733 (E_RNA) where: Base-Base interactions energy: -509.050 where: short stacking energy: -212.755 Base-Backbone interact. energy: 0.884 local terms energy: -269.012597 where: bonds (distance) C4'-P energy: -55.903 bonds (distance) P-C4' energy: -62.449 flat angles C4'-P-C4' energy: -48.183 flat angles P-C4'-P energy: -41.087 tors. eta vs tors. theta energy: -61.391 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -730.764991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.764991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.900742 (E_RNA) where: Base-Base interactions energy: -504.195 where: short stacking energy: -205.613 Base-Backbone interact. energy: 0.040 local terms energy: -229.745633 where: bonds (distance) C4'-P energy: -50.446 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -47.494 flat angles P-C4'-P energy: -38.014 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1116.448877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.448877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.082177 (E_RNA) where: Base-Base interactions energy: -769.496 where: short stacking energy: -324.250 Base-Backbone interact. energy: -0.062 local terms energy: -348.524171 where: bonds (distance) C4'-P energy: -57.256 bonds (distance) P-C4' energy: -67.462 flat angles C4'-P-C4' energy: -76.741 flat angles P-C4'-P energy: -50.509 tors. eta vs tors. theta energy: -96.556 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1111.256577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.256577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.162581 (E_RNA) where: Base-Base interactions energy: -769.401 where: short stacking energy: -303.454 Base-Backbone interact. energy: -0.361 local terms energy: -348.400915 where: bonds (distance) C4'-P energy: -61.070 bonds (distance) P-C4' energy: -62.641 flat angles C4'-P-C4' energy: -73.092 flat angles P-C4'-P energy: -56.830 tors. eta vs tors. theta energy: -94.768 Dist. restrs. and SS energy: 6.906 (S_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: 233 Temperature: 1.000000 Total energy: -1102.322109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.322109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.144650 (E_RNA) where: Base-Base interactions energy: -775.239 where: short stacking energy: -316.742 Base-Backbone interact. energy: -2.458 local terms energy: -326.447854 where: bonds (distance) C4'-P energy: -55.652 bonds (distance) P-C4' energy: -58.800 flat angles C4'-P-C4' energy: -68.467 flat angles P-C4'-P energy: -50.391 tors. eta vs tors. theta energy: -93.139 Dist. restrs. and SS energy: 1.823 (S_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: 233 Temperature: 1.050000 Total energy: -994.742136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.742136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.202465 (E_RNA) where: Base-Base interactions energy: -675.628 where: short stacking energy: -284.183 Base-Backbone interact. energy: -0.731 local terms energy: -320.842639 where: bonds (distance) C4'-P energy: -60.885 bonds (distance) P-C4' energy: -61.184 flat angles C4'-P-C4' energy: -68.122 flat angles P-C4'-P energy: -43.766 tors. eta vs tors. theta energy: -86.886 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -943.545886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.545886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.946596 (E_RNA) where: Base-Base interactions energy: -651.582 where: short stacking energy: -293.498 Base-Backbone interact. energy: -0.633 local terms energy: -296.732388 where: bonds (distance) C4'-P energy: -57.759 bonds (distance) P-C4' energy: -56.265 flat angles C4'-P-C4' energy: -60.691 flat angles P-C4'-P energy: -39.249 tors. eta vs tors. theta energy: -82.769 Dist. restrs. and SS energy: 5.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -923.658217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.658217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.533137 (E_RNA) where: Base-Base interactions energy: -625.808 where: short stacking energy: -272.785 Base-Backbone interact. energy: -1.278 local terms energy: -301.447587 where: bonds (distance) C4'-P energy: -57.706 bonds (distance) P-C4' energy: -58.987 flat angles C4'-P-C4' energy: -64.178 flat angles P-C4'-P energy: -44.693 tors. eta vs tors. theta energy: -75.884 Dist. restrs. and SS energy: 4.875 (S_DIST_RNA) chem. 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: -857.534601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.534601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.656849 (E_RNA) where: Base-Base interactions energy: -586.430 where: short stacking energy: -238.863 Base-Backbone interact. energy: -0.779 local terms energy: -272.447766 where: bonds (distance) C4'-P energy: -52.708 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -64.751 flat angles P-C4'-P energy: -34.800 tors. eta vs tors. theta energy: -70.511 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -861.710817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.710817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.593825 (E_RNA) where: Base-Base interactions energy: -588.744 where: short stacking energy: -230.340 Base-Backbone interact. energy: -1.759 local terms energy: -273.090670 where: bonds (distance) C4'-P energy: -59.072 bonds (distance) P-C4' energy: -49.826 flat angles C4'-P-C4' energy: -64.090 flat angles P-C4'-P energy: -39.322 tors. eta vs tors. theta energy: -60.780 Dist. restrs. and SS energy: 1.883 (S_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: 233 Temperature: 1.300000 Total energy: -769.764061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.764061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.152985 (E_RNA) where: Base-Base interactions energy: -526.266 where: short stacking energy: -220.506 Base-Backbone interact. energy: -0.141 local terms energy: -246.746049 where: bonds (distance) C4'-P energy: -53.097 bonds (distance) P-C4' energy: -52.907 flat angles C4'-P-C4' energy: -45.943 flat angles P-C4'-P energy: -41.290 tors. eta vs tors. theta energy: -53.509 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -709.315348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.315348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.925557 (E_RNA) where: Base-Base interactions energy: -478.338 where: short stacking energy: -197.588 Base-Backbone interact. energy: 1.404 local terms energy: -240.991167 where: bonds (distance) C4'-P energy: -45.957 bonds (distance) P-C4' energy: -52.005 flat angles C4'-P-C4' energy: -61.200 flat angles P-C4'-P energy: -35.408 tors. eta vs tors. theta energy: -46.421 Dist. restrs. and SS energy: 8.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1140.470017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.470017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.833302 (E_RNA) where: Base-Base interactions energy: -791.782 where: short stacking energy: -326.175 Base-Backbone interact. energy: -0.398 local terms energy: -350.653489 where: bonds (distance) C4'-P energy: -67.728 bonds (distance) P-C4' energy: -63.834 flat angles C4'-P-C4' energy: -70.087 flat angles P-C4'-P energy: -50.262 tors. eta vs tors. theta energy: -98.743 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1085.532686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.532686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.256035 (E_RNA) where: Base-Base interactions energy: -754.896 where: short stacking energy: -309.948 Base-Backbone interact. energy: -0.595 local terms energy: -335.765680 where: bonds (distance) C4'-P energy: -58.149 bonds (distance) P-C4' energy: -63.206 flat angles C4'-P-C4' energy: -68.158 flat angles P-C4'-P energy: -49.824 tors. eta vs tors. theta energy: -96.428 Dist. restrs. and SS energy: 5.723 (S_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: 234 Temperature: 1.000000 Total energy: -1071.976897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.976897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.340931 (E_RNA) where: Base-Base interactions energy: -758.157 where: short stacking energy: -308.239 Base-Backbone interact. energy: -0.812 local terms energy: -314.371933 where: bonds (distance) C4'-P energy: -47.857 bonds (distance) P-C4' energy: -63.444 flat angles C4'-P-C4' energy: -66.780 flat angles P-C4'-P energy: -46.494 tors. eta vs tors. theta energy: -89.796 Dist. restrs. and SS energy: 1.364 (S_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: 234 Temperature: 1.050000 Total energy: -1007.982073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.982073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.264674 (E_RNA) where: Base-Base interactions energy: -710.611 where: short stacking energy: -282.230 Base-Backbone interact. energy: -0.985 local terms energy: -298.668630 where: bonds (distance) C4'-P energy: -60.450 bonds (distance) P-C4' energy: -57.350 flat angles C4'-P-C4' energy: -59.364 flat angles P-C4'-P energy: -48.175 tors. eta vs tors. theta energy: -73.330 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -944.798277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.798277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.246268 (E_RNA) where: Base-Base interactions energy: -648.135 where: short stacking energy: -289.280 Base-Backbone interact. energy: 0.262 local terms energy: -303.373634 where: bonds (distance) C4'-P energy: -60.260 bonds (distance) P-C4' energy: -53.072 flat angles C4'-P-C4' energy: -69.352 flat angles P-C4'-P energy: -40.445 tors. eta vs tors. theta energy: -80.244 Dist. restrs. and SS energy: 6.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -920.263715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.263715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.598820 (E_RNA) where: Base-Base interactions energy: -621.516 where: short stacking energy: -263.532 Base-Backbone interact. energy: 0.999 local terms energy: -305.081773 where: bonds (distance) C4'-P energy: -64.950 bonds (distance) P-C4' energy: -51.776 flat angles C4'-P-C4' energy: -71.575 flat angles P-C4'-P energy: -51.139 tors. eta vs tors. theta energy: -65.642 Dist. restrs. and SS energy: 5.335 (S_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: 234 Temperature: 1.200000 Total energy: -896.675675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.675675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.319500 (E_RNA) where: Base-Base interactions energy: -622.097 where: short stacking energy: -256.608 Base-Backbone interact. energy: -0.108 local terms energy: -276.114110 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -59.865 flat angles C4'-P-C4' energy: -52.442 flat angles P-C4'-P energy: -52.144 tors. eta vs tors. theta energy: -73.158 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -842.054469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.054469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.999855 (E_RNA) where: Base-Base interactions energy: -566.410 where: short stacking energy: -246.732 Base-Backbone interact. energy: 0.771 local terms energy: -277.361628 where: bonds (distance) C4'-P energy: -57.349 bonds (distance) P-C4' energy: -59.290 flat angles C4'-P-C4' energy: -61.914 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -72.377 Dist. restrs. and SS energy: 0.945 (S_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: 234 Temperature: 1.300000 Total energy: -792.579268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.579268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.047830 (E_RNA) where: Base-Base interactions energy: -541.359 where: short stacking energy: -217.612 Base-Backbone interact. energy: -1.008 local terms energy: -253.680580 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -51.189 flat angles C4'-P-C4' energy: -67.633 flat angles P-C4'-P energy: -35.800 tors. eta vs tors. theta energy: -57.709 Dist. restrs. and SS energy: 3.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -745.319109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.319109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.493362 (E_RNA) where: Base-Base interactions energy: -502.460 where: short stacking energy: -208.442 Base-Backbone interact. energy: 0.666 local terms energy: -250.699206 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -63.141 flat angles C4'-P-C4' energy: -58.509 flat angles P-C4'-P energy: -33.167 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 7.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1139.771745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.771745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.760826 (E_RNA) where: Base-Base interactions energy: -801.984 where: short stacking energy: -341.763 Base-Backbone interact. energy: 0.939 local terms energy: -340.715921 where: bonds (distance) C4'-P energy: -58.874 bonds (distance) P-C4' energy: -52.084 flat angles C4'-P-C4' energy: -76.223 flat angles P-C4'-P energy: -55.283 tors. eta vs tors. theta energy: -98.251 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1088.168219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.168219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.108562 (E_RNA) where: Base-Base interactions energy: -756.975 where: short stacking energy: -302.506 Base-Backbone interact. energy: -1.705 local terms energy: -335.428671 where: bonds (distance) C4'-P energy: -65.436 bonds (distance) P-C4' energy: -62.626 flat angles C4'-P-C4' energy: -64.207 flat angles P-C4'-P energy: -49.657 tors. eta vs tors. theta energy: -93.502 Dist. restrs. and SS energy: 5.940 (S_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: -1070.981041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.981041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.804045 (E_RNA) where: Base-Base interactions energy: -754.842 where: short stacking energy: -307.480 Base-Backbone interact. energy: -0.228 local terms energy: -317.733765 where: bonds (distance) C4'-P energy: -51.977 bonds (distance) P-C4' energy: -64.939 flat angles C4'-P-C4' energy: -65.447 flat angles P-C4'-P energy: -48.557 tors. eta vs tors. theta energy: -86.813 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. 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: -971.588469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.588469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.678781 (E_RNA) where: Base-Base interactions energy: -659.454 where: short stacking energy: -276.756 Base-Backbone interact. energy: 0.960 local terms energy: -319.185166 where: bonds (distance) C4'-P energy: -62.025 bonds (distance) P-C4' energy: -58.384 flat angles C4'-P-C4' energy: -61.946 flat angles P-C4'-P energy: -47.560 tors. eta vs tors. theta energy: -89.270 Dist. restrs. and SS energy: 6.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -968.504323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.504323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.082602 (E_RNA) where: Base-Base interactions energy: -654.846 where: short stacking energy: -270.793 Base-Backbone interact. energy: -1.908 local terms energy: -313.328849 where: bonds (distance) C4'-P energy: -62.674 bonds (distance) P-C4' energy: -62.438 flat angles C4'-P-C4' energy: -71.544 flat angles P-C4'-P energy: -40.114 tors. eta vs tors. theta energy: -76.559 Dist. restrs. and SS energy: 1.578 (S_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: 235 Temperature: 1.150000 Total energy: -897.776418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.776418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.622946 (E_RNA) where: Base-Base interactions energy: -620.443 where: short stacking energy: -270.541 Base-Backbone interact. energy: -0.843 local terms energy: -278.336946 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -66.012 flat angles C4'-P-C4' energy: -55.209 flat angles P-C4'-P energy: -43.973 tors. eta vs tors. theta energy: -69.975 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -909.606235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.606235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.763308 (E_RNA) where: Base-Base interactions energy: -604.096 where: short stacking energy: -243.613 Base-Backbone interact. energy: 0.127 local terms energy: -311.794228 where: bonds (distance) C4'-P energy: -58.238 bonds (distance) P-C4' energy: -57.112 flat angles C4'-P-C4' energy: -65.035 flat angles P-C4'-P energy: -54.339 tors. eta vs tors. theta energy: -77.070 Dist. restrs. and SS energy: 6.157 (S_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: 235 Temperature: 1.250000 Total energy: -867.378795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.378795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.155887 (E_RNA) where: Base-Base interactions energy: -585.836 where: short stacking energy: -252.190 Base-Backbone interact. energy: 0.060 local terms energy: -282.380206 where: bonds (distance) C4'-P energy: -50.157 bonds (distance) P-C4' energy: -51.174 flat angles C4'-P-C4' energy: -63.126 flat angles P-C4'-P energy: -43.256 tors. eta vs tors. theta energy: -74.667 Dist. restrs. and SS energy: 0.777 (S_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: 235 Temperature: 1.300000 Total energy: -854.060826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.060826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.888956 (E_RNA) where: Base-Base interactions energy: -576.401 where: short stacking energy: -229.432 Base-Backbone interact. energy: -1.665 local terms energy: -276.823367 where: bonds (distance) C4'-P energy: -53.883 bonds (distance) P-C4' energy: -61.918 flat angles C4'-P-C4' energy: -59.060 flat angles P-C4'-P energy: -43.945 tors. eta vs tors. theta energy: -58.017 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -718.567340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.567340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.543719 (E_RNA) where: Base-Base interactions energy: -501.636 where: short stacking energy: -216.279 Base-Backbone interact. energy: -1.285 local terms energy: -223.622110 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -57.730 flat angles C4'-P-C4' energy: -56.109 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -44.534 Dist. restrs. and SS energy: 7.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1161.771263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.771263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.111803 (E_RNA) where: Base-Base interactions energy: -793.121 where: short stacking energy: -324.926 Base-Backbone interact. energy: -0.243 local terms energy: -369.747381 where: bonds (distance) C4'-P energy: -67.356 bonds (distance) P-C4' energy: -68.772 flat angles C4'-P-C4' energy: -79.098 flat angles P-C4'-P energy: -48.363 tors. eta vs tors. theta energy: -106.159 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1093.571081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.571081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.529271 (E_RNA) where: Base-Base interactions energy: -758.711 where: short stacking energy: -313.844 Base-Backbone interact. energy: -1.847 local terms energy: -339.971270 where: bonds (distance) C4'-P energy: -63.741 bonds (distance) P-C4' energy: -65.449 flat angles C4'-P-C4' energy: -70.145 flat angles P-C4'-P energy: -47.331 tors. eta vs tors. theta energy: -93.304 Dist. restrs. and SS energy: 6.958 (S_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: -1084.300448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.300448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.213924 (E_RNA) where: Base-Base interactions energy: -751.240 where: short stacking energy: -324.023 Base-Backbone interact. energy: -3.070 local terms energy: -331.903859 where: bonds (distance) C4'-P energy: -52.125 bonds (distance) P-C4' energy: -62.076 flat angles C4'-P-C4' energy: -70.308 flat angles P-C4'-P energy: -52.047 tors. eta vs tors. theta energy: -95.348 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. 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: -967.772613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.772613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.410006 (E_RNA) where: Base-Base interactions energy: -639.458 where: short stacking energy: -293.249 Base-Backbone interact. energy: 0.930 local terms energy: -334.882050 where: bonds (distance) C4'-P energy: -64.823 bonds (distance) P-C4' energy: -62.482 flat angles C4'-P-C4' energy: -74.620 flat angles P-C4'-P energy: -43.774 tors. eta vs tors. theta energy: -89.184 Dist. restrs. and SS energy: 5.637 (S_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: 236 Temperature: 1.100000 Total energy: -933.875796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.875796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.555060 (E_RNA) where: Base-Base interactions energy: -631.704 where: short stacking energy: -271.755 Base-Backbone interact. energy: 2.025 local terms energy: -306.876237 where: bonds (distance) C4'-P energy: -57.465 bonds (distance) P-C4' energy: -63.246 flat angles C4'-P-C4' energy: -68.328 flat angles P-C4'-P energy: -41.507 tors. eta vs tors. theta energy: -76.330 Dist. restrs. and SS energy: 2.679 (S_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: 236 Temperature: 1.150000 Total energy: -905.470102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.470102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.543589 (E_RNA) where: Base-Base interactions energy: -617.701 where: short stacking energy: -258.057 Base-Backbone interact. energy: -0.031 local terms energy: -291.811895 where: bonds (distance) C4'-P energy: -53.681 bonds (distance) P-C4' energy: -67.274 flat angles C4'-P-C4' energy: -58.660 flat angles P-C4'-P energy: -44.588 tors. eta vs tors. theta energy: -67.609 Dist. restrs. and SS energy: 4.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -902.297578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.297578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.329019 (E_RNA) where: Base-Base interactions energy: -626.396 where: short stacking energy: -251.407 Base-Backbone interact. energy: -2.151 local terms energy: -279.781833 where: bonds (distance) C4'-P energy: -53.035 bonds (distance) P-C4' energy: -61.567 flat angles C4'-P-C4' energy: -59.725 flat angles P-C4'-P energy: -46.132 tors. eta vs tors. theta energy: -59.322 Dist. restrs. and SS energy: 6.031 (S_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: 236 Temperature: 1.250000 Total energy: -807.553735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.553735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.239838 (E_RNA) where: Base-Base interactions energy: -533.482 where: short stacking energy: -222.616 Base-Backbone interact. energy: 4.196 local terms energy: -282.952984 where: bonds (distance) C4'-P energy: -67.958 bonds (distance) P-C4' energy: -52.299 flat angles C4'-P-C4' energy: -65.537 flat angles P-C4'-P energy: -41.229 tors. eta vs tors. theta energy: -55.931 Dist. restrs. and SS energy: 4.686 (S_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: 236 Temperature: 1.300000 Total energy: -801.392491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.392491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.452323 (E_RNA) where: Base-Base interactions energy: -542.052 where: short stacking energy: -218.009 Base-Backbone interact. energy: 1.070 local terms energy: -261.470118 where: bonds (distance) C4'-P energy: -56.667 bonds (distance) P-C4' energy: -55.659 flat angles C4'-P-C4' energy: -48.022 flat angles P-C4'-P energy: -39.656 tors. eta vs tors. theta energy: -61.467 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -727.718603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.718603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.120298 (E_RNA) where: Base-Base interactions energy: -509.722 where: short stacking energy: -216.533 Base-Backbone interact. energy: 0.068 local terms energy: -223.466197 where: bonds (distance) C4'-P energy: -46.051 bonds (distance) P-C4' energy: -52.094 flat angles C4'-P-C4' energy: -53.115 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -46.467 Dist. restrs. and SS energy: 5.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1117.674458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.674458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.904196 (E_RNA) where: Base-Base interactions energy: -770.577 where: short stacking energy: -333.095 Base-Backbone interact. energy: -0.804 local terms energy: -348.523458 where: bonds (distance) C4'-P energy: -65.200 bonds (distance) P-C4' energy: -55.271 flat angles C4'-P-C4' energy: -73.823 flat angles P-C4'-P energy: -55.470 tors. eta vs tors. theta energy: -98.759 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1116.268266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.268266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.967751 (E_RNA) where: Base-Base interactions energy: -788.341 where: short stacking energy: -329.776 Base-Backbone interact. energy: -2.266 local terms energy: -331.360640 where: bonds (distance) C4'-P energy: -56.195 bonds (distance) P-C4' energy: -64.046 flat angles C4'-P-C4' energy: -69.115 flat angles P-C4'-P energy: -50.152 tors. eta vs tors. theta energy: -91.852 Dist. restrs. and SS energy: 5.699 (S_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: 237 Temperature: 1.000000 Total energy: -1085.377525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.377525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.517124 (E_RNA) where: Base-Base interactions energy: -768.085 where: short stacking energy: -298.700 Base-Backbone interact. energy: 1.871 local terms energy: -321.302663 where: bonds (distance) C4'-P energy: -60.722 bonds (distance) P-C4' energy: -59.819 flat angles C4'-P-C4' energy: -68.928 flat angles P-C4'-P energy: -47.119 tors. eta vs tors. theta energy: -84.714 Dist. restrs. and SS energy: 2.140 (S_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: 237 Temperature: 1.050000 Total energy: -968.331099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.331099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.237896 (E_RNA) where: Base-Base interactions energy: -670.631 where: short stacking energy: -291.583 Base-Backbone interact. energy: 1.487 local terms energy: -301.094309 where: bonds (distance) C4'-P energy: -56.215 bonds (distance) P-C4' energy: -61.822 flat angles C4'-P-C4' energy: -57.583 flat angles P-C4'-P energy: -39.537 tors. eta vs tors. theta energy: -85.937 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -938.272212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.272212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.913647 (E_RNA) where: Base-Base interactions energy: -638.170 where: short stacking energy: -278.269 Base-Backbone interact. energy: -0.591 local terms energy: -306.151902 where: bonds (distance) C4'-P energy: -65.458 bonds (distance) P-C4' energy: -54.696 flat angles C4'-P-C4' energy: -68.668 flat angles P-C4'-P energy: -37.242 tors. eta vs tors. theta energy: -80.089 Dist. restrs. and SS energy: 6.641 (S_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: 237 Temperature: 1.150000 Total energy: -914.877740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.877740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.455519 (E_RNA) where: Base-Base interactions energy: -638.250 where: short stacking energy: -277.611 Base-Backbone interact. energy: -1.444 local terms energy: -280.761500 where: bonds (distance) C4'-P energy: -49.921 bonds (distance) P-C4' energy: -52.675 flat angles C4'-P-C4' energy: -58.428 flat angles P-C4'-P energy: -44.428 tors. eta vs tors. theta energy: -75.311 Dist. restrs. and SS energy: 5.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -892.733450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.733450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.464915 (E_RNA) where: Base-Base interactions energy: -621.913 where: short stacking energy: -274.430 Base-Backbone interact. energy: 0.572 local terms energy: -279.123339 where: bonds (distance) C4'-P energy: -50.614 bonds (distance) P-C4' energy: -58.827 flat angles C4'-P-C4' energy: -58.679 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -77.801 Dist. restrs. and SS energy: 7.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -823.094402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.094402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.610656 (E_RNA) where: Base-Base interactions energy: -586.342 where: short stacking energy: -227.660 Base-Backbone interact. energy: -0.791 local terms energy: -240.478076 where: bonds (distance) C4'-P energy: -51.188 bonds (distance) P-C4' energy: -55.267 flat angles C4'-P-C4' energy: -44.776 flat angles P-C4'-P energy: -35.202 tors. eta vs tors. theta energy: -54.045 Dist. restrs. and SS energy: 4.516 (S_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: 237 Temperature: 1.300000 Total energy: -825.746037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.746037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.013791 (E_RNA) where: Base-Base interactions energy: -572.509 where: short stacking energy: -226.874 Base-Backbone interact. energy: -1.231 local terms energy: -252.273612 where: bonds (distance) C4'-P energy: -54.437 bonds (distance) P-C4' energy: -52.904 flat angles C4'-P-C4' energy: -56.446 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -61.324 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -699.523166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.523166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.768794 (E_RNA) where: Base-Base interactions energy: -466.452 where: short stacking energy: -201.895 Base-Backbone interact. energy: 0.367 local terms energy: -239.683676 where: bonds (distance) C4'-P energy: -57.632 bonds (distance) P-C4' energy: -64.294 flat angles C4'-P-C4' energy: -50.354 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 6.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1141.511741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.511741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.533133 (E_RNA) where: Base-Base interactions energy: -799.093 where: short stacking energy: -327.202 Base-Backbone interact. energy: -0.767 local terms energy: -346.673394 where: bonds (distance) C4'-P energy: -65.243 bonds (distance) P-C4' energy: -59.031 flat angles C4'-P-C4' energy: -73.131 flat angles P-C4'-P energy: -47.404 tors. eta vs tors. theta energy: -101.865 Dist. restrs. and SS energy: 5.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1101.612465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.612465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.835904 (E_RNA) where: Base-Base interactions energy: -759.685 where: short stacking energy: -319.600 Base-Backbone interact. energy: -0.660 local terms energy: -342.491129 where: bonds (distance) C4'-P energy: -58.779 bonds (distance) P-C4' energy: -60.317 flat angles C4'-P-C4' energy: -72.263 flat angles P-C4'-P energy: -52.008 tors. eta vs tors. theta energy: -99.124 Dist. restrs. and SS energy: 1.223 (S_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: 238 Temperature: 1.000000 Total energy: -1126.934374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.934374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.148645 (E_RNA) where: Base-Base interactions energy: -799.685 where: short stacking energy: -323.145 Base-Backbone interact. energy: 0.476 local terms energy: -328.939411 where: bonds (distance) C4'-P energy: -62.817 bonds (distance) P-C4' energy: -58.581 flat angles C4'-P-C4' energy: -65.947 flat angles P-C4'-P energy: -45.349 tors. eta vs tors. theta energy: -96.246 Dist. restrs. and SS energy: 1.214 (S_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: 238 Temperature: 1.050000 Total energy: -984.155769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.155769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.170665 (E_RNA) where: Base-Base interactions energy: -663.948 where: short stacking energy: -290.635 Base-Backbone interact. energy: 0.542 local terms energy: -322.764957 where: bonds (distance) C4'-P energy: -64.856 bonds (distance) P-C4' energy: -60.533 flat angles C4'-P-C4' energy: -64.316 flat angles P-C4'-P energy: -48.763 tors. eta vs tors. theta energy: -84.297 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -945.039296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.039296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.279168 (E_RNA) where: Base-Base interactions energy: -644.502 where: short stacking energy: -271.166 Base-Backbone interact. energy: -1.161 local terms energy: -304.616328 where: bonds (distance) C4'-P energy: -61.521 bonds (distance) P-C4' energy: -60.122 flat angles C4'-P-C4' energy: -62.696 flat angles P-C4'-P energy: -44.769 tors. eta vs tors. theta energy: -75.508 Dist. restrs. and SS energy: 5.240 (S_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: 238 Temperature: 1.150000 Total energy: -918.323312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.323312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.997326 (E_RNA) where: Base-Base interactions energy: -621.762 where: short stacking energy: -260.211 Base-Backbone interact. energy: -1.158 local terms energy: -297.077201 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -62.669 flat angles C4'-P-C4' energy: -71.867 flat angles P-C4'-P energy: -46.274 tors. eta vs tors. theta energy: -70.664 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -863.904566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.904566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.401040 (E_RNA) where: Base-Base interactions energy: -581.108 where: short stacking energy: -246.720 Base-Backbone interact. energy: -0.947 local terms energy: -282.345440 where: bonds (distance) C4'-P energy: -49.473 bonds (distance) P-C4' energy: -60.906 flat angles C4'-P-C4' energy: -64.038 flat angles P-C4'-P energy: -48.911 tors. eta vs tors. theta energy: -59.017 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -830.162836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.162836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.636804 (E_RNA) where: Base-Base interactions energy: -565.927 where: short stacking energy: -234.458 Base-Backbone interact. energy: -1.314 local terms energy: -270.396064 where: bonds (distance) C4'-P energy: -50.141 bonds (distance) P-C4' energy: -59.601 flat angles C4'-P-C4' energy: -63.632 flat angles P-C4'-P energy: -37.616 tors. eta vs tors. theta energy: -59.405 Dist. restrs. and SS energy: 7.474 (S_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: 238 Temperature: 1.300000 Total energy: -783.717261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.717261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.264815 (E_RNA) where: Base-Base interactions energy: -559.290 where: short stacking energy: -216.114 Base-Backbone interact. energy: -0.758 local terms energy: -225.217327 where: bonds (distance) C4'-P energy: -54.697 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -52.220 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -57.058 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -706.421701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.421701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.923371 (E_RNA) where: Base-Base interactions energy: -490.130 where: short stacking energy: -200.484 Base-Backbone interact. energy: -1.185 local terms energy: -222.607871 where: bonds (distance) C4'-P energy: -49.962 bonds (distance) P-C4' energy: -55.076 flat angles C4'-P-C4' energy: -51.794 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 7.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1126.997021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.997021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.856016 (E_RNA) where: Base-Base interactions energy: -775.470 where: short stacking energy: -303.133 Base-Backbone interact. energy: -2.652 local terms energy: -354.734663 where: bonds (distance) C4'-P energy: -61.947 bonds (distance) P-C4' energy: -71.994 flat angles C4'-P-C4' energy: -73.655 flat angles P-C4'-P energy: -54.176 tors. eta vs tors. theta energy: -92.961 Dist. restrs. and SS energy: 5.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1102.680025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.680025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.192976 (E_RNA) where: Base-Base interactions energy: -758.369 where: short stacking energy: -337.475 Base-Backbone interact. energy: 0.014 local terms energy: -345.838095 where: bonds (distance) C4'-P energy: -59.079 bonds (distance) P-C4' energy: -56.565 flat angles C4'-P-C4' energy: -74.593 flat angles P-C4'-P energy: -51.689 tors. eta vs tors. theta energy: -103.912 Dist. restrs. and SS energy: 1.513 (S_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: -1100.679771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.679771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.841479 (E_RNA) where: Base-Base interactions energy: -779.424 where: short stacking energy: -305.946 Base-Backbone interact. energy: -1.686 local terms energy: -320.731162 where: bonds (distance) C4'-P energy: -54.003 bonds (distance) P-C4' energy: -59.645 flat angles C4'-P-C4' energy: -64.658 flat angles P-C4'-P energy: -50.031 tors. eta vs tors. theta energy: -92.394 Dist. restrs. and SS energy: 1.162 (S_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: 239 Temperature: 1.050000 Total energy: -985.185364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.185364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.343936 (E_RNA) where: Base-Base interactions energy: -663.475 where: short stacking energy: -284.187 Base-Backbone interact. energy: -3.226 local terms energy: -319.642852 where: bonds (distance) C4'-P energy: -58.776 bonds (distance) P-C4' energy: -59.243 flat angles C4'-P-C4' energy: -69.046 flat angles P-C4'-P energy: -49.204 tors. eta vs tors. theta energy: -83.373 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. 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: -939.194460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.194460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.756076 (E_RNA) where: Base-Base interactions energy: -645.854 where: short stacking energy: -272.186 Base-Backbone interact. energy: -0.334 local terms energy: -298.568206 where: bonds (distance) C4'-P energy: -66.133 bonds (distance) P-C4' energy: -57.786 flat angles C4'-P-C4' energy: -64.358 flat angles P-C4'-P energy: -38.202 tors. eta vs tors. theta energy: -72.089 Dist. restrs. and SS energy: 5.562 (S_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: 239 Temperature: 1.150000 Total energy: -915.260389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.260389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.329591 (E_RNA) where: Base-Base interactions energy: -607.658 where: short stacking energy: -260.877 Base-Backbone interact. energy: 0.084 local terms energy: -309.755987 where: bonds (distance) C4'-P energy: -50.560 bonds (distance) P-C4' energy: -67.057 flat angles C4'-P-C4' energy: -69.666 flat angles P-C4'-P energy: -39.603 tors. eta vs tors. theta energy: -82.870 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -839.624214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.624214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.392144 (E_RNA) where: Base-Base interactions energy: -574.456 where: short stacking energy: -251.161 Base-Backbone interact. energy: 0.826 local terms energy: -266.762573 where: bonds (distance) C4'-P energy: -45.958 bonds (distance) P-C4' energy: -53.986 flat angles C4'-P-C4' energy: -60.087 flat angles P-C4'-P energy: -39.701 tors. eta vs tors. theta energy: -67.030 Dist. restrs. and SS energy: 0.768 (S_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: 239 Temperature: 1.250000 Total energy: -782.199879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.199879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.632981 (E_RNA) where: Base-Base interactions energy: -541.255 where: short stacking energy: -226.832 Base-Backbone interact. energy: -0.192 local terms energy: -246.186361 where: bonds (distance) C4'-P energy: -47.126 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -52.590 flat angles P-C4'-P energy: -38.787 tors. eta vs tors. theta energy: -63.354 Dist. restrs. and SS energy: 5.433 (S_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: 239 Temperature: 1.300000 Total energy: -786.503500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.503500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.737560 (E_RNA) where: Base-Base interactions energy: -547.025 where: short stacking energy: -231.151 Base-Backbone interact. energy: -0.163 local terms energy: -245.549429 where: bonds (distance) C4'-P energy: -51.266 bonds (distance) P-C4' energy: -54.180 flat angles C4'-P-C4' energy: -54.554 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -53.216 Dist. restrs. and SS energy: 6.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -686.959498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.959498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.419040 (E_RNA) where: Base-Base interactions energy: -463.250 where: short stacking energy: -179.452 Base-Backbone interact. energy: -1.465 local terms energy: -228.704082 where: bonds (distance) C4'-P energy: -50.181 bonds (distance) P-C4' energy: -54.745 flat angles C4'-P-C4' energy: -49.500 flat angles P-C4'-P energy: -36.119 tors. eta vs tors. theta energy: -38.158 Dist. restrs. and SS energy: 6.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1132.649156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.649156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.254293 (E_RNA) where: Base-Base interactions energy: -791.272 where: short stacking energy: -316.731 Base-Backbone interact. energy: -1.582 local terms energy: -346.400321 where: bonds (distance) C4'-P energy: -71.416 bonds (distance) P-C4' energy: -62.499 flat angles C4'-P-C4' energy: -68.548 flat angles P-C4'-P energy: -50.727 tors. eta vs tors. theta energy: -93.211 Dist. restrs. and SS energy: 6.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1108.565404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.565404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.197827 (E_RNA) where: Base-Base interactions energy: -754.249 where: short stacking energy: -329.370 Base-Backbone interact. energy: -0.225 local terms energy: -355.724221 where: bonds (distance) C4'-P energy: -67.821 bonds (distance) P-C4' energy: -67.902 flat angles C4'-P-C4' energy: -77.851 flat angles P-C4'-P energy: -41.173 tors. eta vs tors. theta energy: -100.977 Dist. restrs. and SS energy: 1.632 (S_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: -1088.368153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.368153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.490291 (E_RNA) where: Base-Base interactions energy: -745.733 where: short stacking energy: -326.004 Base-Backbone interact. energy: -1.222 local terms energy: -342.534969 where: bonds (distance) C4'-P energy: -65.837 bonds (distance) P-C4' energy: -65.992 flat angles C4'-P-C4' energy: -74.131 flat angles P-C4'-P energy: -42.500 tors. eta vs tors. theta energy: -94.075 Dist. restrs. and SS energy: 1.122 (S_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: 240 Temperature: 1.050000 Total energy: -963.858739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.858739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.876469 (E_RNA) where: Base-Base interactions energy: -651.316 where: short stacking energy: -268.970 Base-Backbone interact. energy: -1.384 local terms energy: -313.176832 where: bonds (distance) C4'-P energy: -61.520 bonds (distance) P-C4' energy: -54.986 flat angles C4'-P-C4' energy: -70.553 flat angles P-C4'-P energy: -48.294 tors. eta vs tors. theta energy: -77.825 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. 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: -952.278859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.278859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.412952 (E_RNA) where: Base-Base interactions energy: -648.324 where: short stacking energy: -282.290 Base-Backbone interact. energy: -0.582 local terms energy: -309.507041 where: bonds (distance) C4'-P energy: -64.119 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -65.476 flat angles P-C4'-P energy: -53.740 tors. eta vs tors. theta energy: -78.681 Dist. restrs. and SS energy: 6.134 (S_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: 240 Temperature: 1.150000 Total energy: -910.944464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.944464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.031451 (E_RNA) where: Base-Base interactions energy: -617.764 where: short stacking energy: -270.333 Base-Backbone interact. energy: 0.250 local terms energy: -295.517517 where: bonds (distance) C4'-P energy: -57.909 bonds (distance) P-C4' energy: -60.140 flat angles C4'-P-C4' energy: -62.503 flat angles P-C4'-P energy: -45.469 tors. eta vs tors. theta energy: -69.497 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -846.859324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.859324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.100864 (E_RNA) where: Base-Base interactions energy: -561.638 where: short stacking energy: -240.424 Base-Backbone interact. energy: -0.938 local terms energy: -284.525073 where: bonds (distance) C4'-P energy: -49.620 bonds (distance) P-C4' energy: -60.000 flat angles C4'-P-C4' energy: -59.185 flat angles P-C4'-P energy: -41.733 tors. eta vs tors. theta energy: -73.987 Dist. restrs. and SS energy: 0.242 (S_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: 240 Temperature: 1.250000 Total energy: -821.366370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.366370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.807531 (E_RNA) where: Base-Base interactions energy: -548.812 where: short stacking energy: -220.071 Base-Backbone interact. energy: -0.883 local terms energy: -273.112199 where: bonds (distance) C4'-P energy: -52.172 bonds (distance) P-C4' energy: -61.937 flat angles C4'-P-C4' energy: -64.592 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -61.797 Dist. restrs. and SS energy: 1.441 (S_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: 240 Temperature: 1.300000 Total energy: -794.481506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.481506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.328743 (E_RNA) where: Base-Base interactions energy: -545.218 where: short stacking energy: -228.003 Base-Backbone interact. energy: -0.713 local terms energy: -250.398501 where: bonds (distance) C4'-P energy: -43.946 bonds (distance) P-C4' energy: -55.428 flat angles C4'-P-C4' energy: -59.252 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -54.024 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -703.844533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.844533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.120666 (E_RNA) where: Base-Base interactions energy: -479.774 where: short stacking energy: -199.164 Base-Backbone interact. energy: -1.472 local terms energy: -229.874573 where: bonds (distance) C4'-P energy: -51.227 bonds (distance) P-C4' energy: -60.297 flat angles C4'-P-C4' energy: -48.590 flat angles P-C4'-P energy: -36.374 tors. eta vs tors. theta energy: -33.386 Dist. restrs. and SS energy: 7.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1136.937256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.937256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.601276 (E_RNA) where: Base-Base interactions energy: -794.203 where: short stacking energy: -330.558 Base-Backbone interact. energy: -1.051 local terms energy: -347.347222 where: bonds (distance) C4'-P energy: -68.062 bonds (distance) P-C4' energy: -64.545 flat angles C4'-P-C4' energy: -71.792 flat angles P-C4'-P energy: -48.730 tors. eta vs tors. theta energy: -94.219 Dist. restrs. and SS energy: 5.664 (S_DIST_RNA) chem. 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: -1101.392444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.392444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.299473 (E_RNA) where: Base-Base interactions energy: -763.646 where: short stacking energy: -309.493 Base-Backbone interact. energy: -0.840 local terms energy: -338.813592 where: bonds (distance) C4'-P energy: -60.824 bonds (distance) P-C4' energy: -68.255 flat angles C4'-P-C4' energy: -78.480 flat angles P-C4'-P energy: -45.473 tors. eta vs tors. theta energy: -85.781 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1080.823571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.823571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.562315 (E_RNA) where: Base-Base interactions energy: -741.358 where: short stacking energy: -323.217 Base-Backbone interact. energy: -1.081 local terms energy: -340.122972 where: bonds (distance) C4'-P energy: -66.567 bonds (distance) P-C4' energy: -54.180 flat angles C4'-P-C4' energy: -68.878 flat angles P-C4'-P energy: -51.447 tors. eta vs tors. theta energy: -99.051 Dist. restrs. and SS energy: 1.739 (S_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: 241 Temperature: 1.050000 Total energy: -994.105470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.105470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.720339 (E_RNA) where: Base-Base interactions energy: -685.113 where: short stacking energy: -280.698 Base-Backbone interact. energy: -0.599 local terms energy: -310.008579 where: bonds (distance) C4'-P energy: -55.742 bonds (distance) P-C4' energy: -69.454 flat angles C4'-P-C4' energy: -67.884 flat angles P-C4'-P energy: -44.416 tors. eta vs tors. theta energy: -72.513 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. 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: -959.726239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.726239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.630953 (E_RNA) where: Base-Base interactions energy: -660.798 where: short stacking energy: -278.139 Base-Backbone interact. energy: -1.621 local terms energy: -304.211914 where: bonds (distance) C4'-P energy: -51.019 bonds (distance) P-C4' energy: -66.174 flat angles C4'-P-C4' energy: -66.643 flat angles P-C4'-P energy: -47.615 tors. eta vs tors. theta energy: -72.761 Dist. restrs. and SS energy: 6.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -893.139761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.139761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.583522 (E_RNA) where: Base-Base interactions energy: -592.212 where: short stacking energy: -239.517 Base-Backbone interact. energy: 1.524 local terms energy: -302.895197 where: bonds (distance) C4'-P energy: -56.811 bonds (distance) P-C4' energy: -74.882 flat angles C4'-P-C4' energy: -63.658 flat angles P-C4'-P energy: -45.705 tors. eta vs tors. theta energy: -61.840 Dist. restrs. and SS energy: 0.444 (S_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: 241 Temperature: 1.200000 Total energy: -889.703839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.703839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.995791 (E_RNA) where: Base-Base interactions energy: -598.672 where: short stacking energy: -250.034 Base-Backbone interact. energy: -2.125 local terms energy: -291.198092 where: bonds (distance) C4'-P energy: -68.296 bonds (distance) P-C4' energy: -51.801 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -42.158 tors. eta vs tors. theta energy: -64.330 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -820.144088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.144088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.316962 (E_RNA) where: Base-Base interactions energy: -553.866 where: short stacking energy: -238.851 Base-Backbone interact. energy: -0.929 local terms energy: -266.521304 where: bonds (distance) C4'-P energy: -55.373 bonds (distance) P-C4' energy: -50.374 flat angles C4'-P-C4' energy: -58.082 flat angles P-C4'-P energy: -35.036 tors. eta vs tors. theta energy: -67.657 Dist. restrs. and SS energy: 1.173 (S_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: 241 Temperature: 1.300000 Total energy: -766.076806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.076806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.933911 (E_RNA) where: Base-Base interactions energy: -514.015 where: short stacking energy: -214.365 Base-Backbone interact. energy: 1.044 local terms energy: -255.962755 where: bonds (distance) C4'-P energy: -48.230 bonds (distance) P-C4' energy: -62.648 flat angles C4'-P-C4' energy: -53.603 flat angles P-C4'-P energy: -36.552 tors. eta vs tors. theta energy: -54.930 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -692.053772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.053772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.414344 (E_RNA) where: Base-Base interactions energy: -482.068 where: short stacking energy: -202.776 Base-Backbone interact. energy: -0.204 local terms energy: -216.142699 where: bonds (distance) C4'-P energy: -49.163 bonds (distance) P-C4' energy: -51.189 flat angles C4'-P-C4' energy: -58.391 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -39.403 Dist. restrs. and SS energy: 6.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1157.429032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.429032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.053269 (E_RNA) where: Base-Base interactions energy: -816.870 where: short stacking energy: -321.323 Base-Backbone interact. energy: -3.049 local terms energy: -343.133439 where: bonds (distance) C4'-P energy: -63.422 bonds (distance) P-C4' energy: -67.097 flat angles C4'-P-C4' energy: -69.975 flat angles P-C4'-P energy: -50.843 tors. eta vs tors. theta energy: -91.796 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. 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: -1094.580565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.580565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.061662 (E_RNA) where: Base-Base interactions energy: -736.470 where: short stacking energy: -297.098 Base-Backbone interact. energy: 0.562 local terms energy: -360.153712 where: bonds (distance) C4'-P energy: -64.636 bonds (distance) P-C4' energy: -68.473 flat angles C4'-P-C4' energy: -77.331 flat angles P-C4'-P energy: -59.854 tors. eta vs tors. theta energy: -89.860 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1070.001012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.001012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.093115 (E_RNA) where: Base-Base interactions energy: -735.141 where: short stacking energy: -316.524 Base-Backbone interact. energy: 0.264 local terms energy: -337.215375 where: bonds (distance) C4'-P energy: -60.954 bonds (distance) P-C4' energy: -56.566 flat angles C4'-P-C4' energy: -74.669 flat angles P-C4'-P energy: -52.472 tors. eta vs tors. theta energy: -92.553 Dist. restrs. and SS energy: 2.092 (S_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: 242 Temperature: 1.050000 Total energy: -998.037190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.037190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.249727 (E_RNA) where: Base-Base interactions energy: -681.229 where: short stacking energy: -286.017 Base-Backbone interact. energy: -1.116 local terms energy: -317.904221 where: bonds (distance) C4'-P energy: -66.646 bonds (distance) P-C4' energy: -68.685 flat angles C4'-P-C4' energy: -68.153 flat angles P-C4'-P energy: -42.193 tors. eta vs tors. theta energy: -72.227 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. 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: -950.920974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.920974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.890668 (E_RNA) where: Base-Base interactions energy: -656.664 where: short stacking energy: -282.207 Base-Backbone interact. energy: -1.671 local terms energy: -299.555598 where: bonds (distance) C4'-P energy: -49.972 bonds (distance) P-C4' energy: -62.464 flat angles C4'-P-C4' energy: -65.749 flat angles P-C4'-P energy: -42.934 tors. eta vs tors. theta energy: -78.438 Dist. restrs. and SS energy: 6.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -868.701591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.701591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.109383 (E_RNA) where: Base-Base interactions energy: -596.600 where: short stacking energy: -249.768 Base-Backbone interact. energy: 1.887 local terms energy: -274.396222 where: bonds (distance) C4'-P energy: -56.633 bonds (distance) P-C4' energy: -50.515 flat angles C4'-P-C4' energy: -69.722 flat angles P-C4'-P energy: -34.923 tors. eta vs tors. theta energy: -62.603 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -870.756604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.756604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.765096 (E_RNA) where: Base-Base interactions energy: -609.711 where: short stacking energy: -262.373 Base-Backbone interact. energy: 1.222 local terms energy: -263.275363 where: bonds (distance) C4'-P energy: -52.747 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -61.490 flat angles P-C4'-P energy: -40.063 tors. eta vs tors. theta energy: -69.450 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -851.632734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.632734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.217509 (E_RNA) where: Base-Base interactions energy: -555.610 where: short stacking energy: -234.355 Base-Backbone interact. energy: -0.301 local terms energy: -296.306503 where: bonds (distance) C4'-P energy: -60.631 bonds (distance) P-C4' energy: -63.794 flat angles C4'-P-C4' energy: -66.715 flat angles P-C4'-P energy: -45.293 tors. eta vs tors. theta energy: -59.874 Dist. restrs. and SS energy: 0.585 (S_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: 242 Temperature: 1.300000 Total energy: -759.723101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.723101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.120194 (E_RNA) where: Base-Base interactions energy: -516.499 where: short stacking energy: -223.362 Base-Backbone interact. energy: 0.212 local terms energy: -244.833177 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -62.838 flat angles C4'-P-C4' energy: -49.708 flat angles P-C4'-P energy: -37.009 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -699.154374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.154374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.892475 (E_RNA) where: Base-Base interactions energy: -460.147 where: short stacking energy: -182.696 Base-Backbone interact. energy: -0.668 local terms energy: -248.078178 where: bonds (distance) C4'-P energy: -63.250 bonds (distance) P-C4' energy: -51.651 flat angles C4'-P-C4' energy: -60.717 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -40.897 Dist. restrs. and SS energy: 9.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1144.518220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.518220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.005602 (E_RNA) where: Base-Base interactions energy: -805.363 where: short stacking energy: -317.076 Base-Backbone interact. energy: 0.904 local terms energy: -346.547166 where: bonds (distance) C4'-P energy: -64.032 bonds (distance) P-C4' energy: -69.664 flat angles C4'-P-C4' energy: -66.974 flat angles P-C4'-P energy: -54.558 tors. eta vs tors. theta energy: -91.319 Dist. restrs. and SS energy: 6.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1085.603222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.603222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.344013 (E_RNA) where: Base-Base interactions energy: -725.816 where: short stacking energy: -308.779 Base-Backbone interact. energy: -1.115 local terms energy: -360.413459 where: bonds (distance) C4'-P energy: -77.125 bonds (distance) P-C4' energy: -64.142 flat angles C4'-P-C4' energy: -67.403 flat angles P-C4'-P energy: -55.303 tors. eta vs tors. theta energy: -96.440 Dist. restrs. and SS energy: 1.741 (S_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: 243 Temperature: 1.000000 Total energy: -1089.816335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.816335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.269644 (E_RNA) where: Base-Base interactions energy: -771.838 where: short stacking energy: -301.706 Base-Backbone interact. energy: -0.703 local terms energy: -321.729033 where: bonds (distance) C4'-P energy: -56.892 bonds (distance) P-C4' energy: -56.302 flat angles C4'-P-C4' energy: -71.686 flat angles P-C4'-P energy: -43.389 tors. eta vs tors. theta energy: -93.459 Dist. restrs. and SS energy: 4.453 (S_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: 243 Temperature: 1.050000 Total energy: -971.157032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.157032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.570064 (E_RNA) where: Base-Base interactions energy: -667.509 where: short stacking energy: -280.299 Base-Backbone interact. energy: -0.380 local terms energy: -305.681642 where: bonds (distance) C4'-P energy: -51.373 bonds (distance) P-C4' energy: -59.939 flat angles C4'-P-C4' energy: -66.744 flat angles P-C4'-P energy: -43.152 tors. eta vs tors. theta energy: -84.474 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. 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: -941.590182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.590182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.716735 (E_RNA) where: Base-Base interactions energy: -634.122 where: short stacking energy: -268.492 Base-Backbone interact. energy: 0.370 local terms energy: -313.965044 where: bonds (distance) C4'-P energy: -66.929 bonds (distance) P-C4' energy: -61.223 flat angles C4'-P-C4' energy: -62.982 flat angles P-C4'-P energy: -48.718 tors. eta vs tors. theta energy: -74.113 Dist. restrs. and SS energy: 6.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -883.389836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.389836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.163196 (E_RNA) where: Base-Base interactions energy: -608.348 where: short stacking energy: -259.354 Base-Backbone interact. energy: 0.290 local terms energy: -276.105226 where: bonds (distance) C4'-P energy: -51.173 bonds (distance) P-C4' energy: -61.221 flat angles C4'-P-C4' energy: -56.461 flat angles P-C4'-P energy: -45.311 tors. eta vs tors. theta energy: -61.939 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -879.534336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.534336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.490396 (E_RNA) where: Base-Base interactions energy: -595.915 where: short stacking energy: -249.297 Base-Backbone interact. energy: 2.903 local terms energy: -288.478842 where: bonds (distance) C4'-P energy: -61.238 bonds (distance) P-C4' energy: -54.284 flat angles C4'-P-C4' energy: -60.116 flat angles P-C4'-P energy: -43.076 tors. eta vs tors. theta energy: -69.764 Dist. restrs. and SS energy: 1.956 (S_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: 243 Temperature: 1.250000 Total energy: -830.699094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.699094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.016248 (E_RNA) where: Base-Base interactions energy: -569.908 where: short stacking energy: -235.320 Base-Backbone interact. energy: -1.398 local terms energy: -259.710302 where: bonds (distance) C4'-P energy: -56.230 bonds (distance) P-C4' energy: -50.620 flat angles C4'-P-C4' energy: -57.708 flat angles P-C4'-P energy: -33.436 tors. eta vs tors. theta energy: -61.716 Dist. restrs. and SS energy: 0.317 (S_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: 243 Temperature: 1.300000 Total energy: -772.210972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.210972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.024717 (E_RNA) where: Base-Base interactions energy: -527.409 where: short stacking energy: -227.956 Base-Backbone interact. energy: -1.500 local terms energy: -244.116050 where: bonds (distance) C4'-P energy: -48.141 bonds (distance) P-C4' energy: -64.285 flat angles C4'-P-C4' energy: -51.096 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: -46.347 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -732.581858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.581858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.386698 (E_RNA) where: Base-Base interactions energy: -497.472 where: short stacking energy: -209.430 Base-Backbone interact. energy: -0.229 local terms energy: -242.685620 where: bonds (distance) C4'-P energy: -49.488 bonds (distance) P-C4' energy: -50.734 flat angles C4'-P-C4' energy: -64.920 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 7.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1151.468315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.468315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.135503 (E_RNA) where: Base-Base interactions energy: -796.065 where: short stacking energy: -307.653 Base-Backbone interact. energy: -0.298 local terms energy: -361.772919 where: bonds (distance) C4'-P energy: -67.093 bonds (distance) P-C4' energy: -68.323 flat angles C4'-P-C4' energy: -78.387 flat angles P-C4'-P energy: -55.206 tors. eta vs tors. theta energy: -92.764 Dist. restrs. and SS energy: 6.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1098.337392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.337392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.219817 (E_RNA) where: Base-Base interactions energy: -739.144 where: short stacking energy: -310.698 Base-Backbone interact. energy: -1.548 local terms energy: -359.527363 where: bonds (distance) C4'-P energy: -66.621 bonds (distance) P-C4' energy: -63.308 flat angles C4'-P-C4' energy: -81.140 flat angles P-C4'-P energy: -49.882 tors. eta vs tors. theta energy: -98.577 Dist. restrs. and SS energy: 1.882 (S_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: 244 Temperature: 1.000000 Total energy: -1106.017972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.017972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.316686 (E_RNA) where: Base-Base interactions energy: -776.227 where: short stacking energy: -309.038 Base-Backbone interact. energy: -0.738 local terms energy: -333.351584 where: bonds (distance) C4'-P energy: -55.849 bonds (distance) P-C4' energy: -61.787 flat angles C4'-P-C4' energy: -69.448 flat angles P-C4'-P energy: -52.194 tors. eta vs tors. theta energy: -94.073 Dist. restrs. and SS energy: 4.299 (S_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: 244 Temperature: 1.050000 Total energy: -981.516836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.516836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.559076 (E_RNA) where: Base-Base interactions energy: -660.598 where: short stacking energy: -278.310 Base-Backbone interact. energy: -0.888 local terms energy: -322.073199 where: bonds (distance) C4'-P energy: -63.688 bonds (distance) P-C4' energy: -61.154 flat angles C4'-P-C4' energy: -68.338 flat angles P-C4'-P energy: -44.627 tors. eta vs tors. theta energy: -84.265 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. 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: -954.190056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.190056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.018095 (E_RNA) where: Base-Base interactions energy: -644.102 where: short stacking energy: -290.885 Base-Backbone interact. energy: -0.237 local terms energy: -314.679196 where: bonds (distance) C4'-P energy: -61.738 bonds (distance) P-C4' energy: -69.336 flat angles C4'-P-C4' energy: -68.091 flat angles P-C4'-P energy: -40.599 tors. eta vs tors. theta energy: -74.915 Dist. restrs. and SS energy: 4.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -916.999608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.999608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.359938 (E_RNA) where: Base-Base interactions energy: -629.564 where: short stacking energy: -264.224 Base-Backbone interact. energy: 2.792 local terms energy: -290.587735 where: bonds (distance) C4'-P energy: -60.259 bonds (distance) P-C4' energy: -50.847 flat angles C4'-P-C4' energy: -65.549 flat angles P-C4'-P energy: -44.979 tors. eta vs tors. theta energy: -68.952 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. 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: -889.591381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.591381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.656543 (E_RNA) where: Base-Base interactions energy: -609.706 where: short stacking energy: -243.642 Base-Backbone interact. energy: -0.900 local terms energy: -281.050253 where: bonds (distance) C4'-P energy: -53.491 bonds (distance) P-C4' energy: -57.187 flat angles C4'-P-C4' energy: -64.624 flat angles P-C4'-P energy: -42.686 tors. eta vs tors. theta energy: -63.062 Dist. restrs. and SS energy: 2.065 (S_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: 244 Temperature: 1.250000 Total energy: -874.111064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.111064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.260862 (E_RNA) where: Base-Base interactions energy: -585.508 where: short stacking energy: -247.177 Base-Backbone interact. energy: 3.454 local terms energy: -294.206891 where: bonds (distance) C4'-P energy: -51.681 bonds (distance) P-C4' energy: -66.686 flat angles C4'-P-C4' energy: -67.780 flat angles P-C4'-P energy: -42.969 tors. eta vs tors. theta energy: -65.091 Dist. restrs. and SS energy: 2.150 (S_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: 244 Temperature: 1.300000 Total energy: -755.868282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.868282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.137466 (E_RNA) where: Base-Base interactions energy: -521.285 where: short stacking energy: -221.410 Base-Backbone interact. energy: -0.548 local terms energy: -235.304971 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -56.893 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -705.875200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.875200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.152821 (E_RNA) where: Base-Base interactions energy: -454.000 where: short stacking energy: -191.565 Base-Backbone interact. energy: -0.820 local terms energy: -254.332551 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -59.626 flat angles C4'-P-C4' energy: -66.755 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -57.694 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1159.987318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.987318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.030380 (E_RNA) where: Base-Base interactions energy: -819.291 where: short stacking energy: -327.280 Base-Backbone interact. energy: -0.876 local terms energy: -345.863705 where: bonds (distance) C4'-P energy: -61.940 bonds (distance) P-C4' energy: -61.980 flat angles C4'-P-C4' energy: -71.479 flat angles P-C4'-P energy: -53.425 tors. eta vs tors. theta energy: -97.039 Dist. restrs. and SS energy: 6.043 (S_DIST_RNA) chem. 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: -1107.061979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.061979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.512318 (E_RNA) where: Base-Base interactions energy: -762.564 where: short stacking energy: -315.265 Base-Backbone interact. energy: -1.092 local terms energy: -347.856584 where: bonds (distance) C4'-P energy: -64.131 bonds (distance) P-C4' energy: -65.440 flat angles C4'-P-C4' energy: -75.664 flat angles P-C4'-P energy: -49.541 tors. eta vs tors. theta energy: -93.080 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1065.254763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.254763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.886851 (E_RNA) where: Base-Base interactions energy: -734.061 where: short stacking energy: -317.893 Base-Backbone interact. energy: -0.529 local terms energy: -332.296582 where: bonds (distance) C4'-P energy: -56.880 bonds (distance) P-C4' energy: -60.304 flat angles C4'-P-C4' energy: -72.274 flat angles P-C4'-P energy: -49.786 tors. eta vs tors. theta energy: -93.052 Dist. restrs. and SS energy: 1.632 (S_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: 245 Temperature: 1.050000 Total energy: -996.531771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.531771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.722217 (E_RNA) where: Base-Base interactions energy: -656.664 where: short stacking energy: -282.008 Base-Backbone interact. energy: 0.117 local terms energy: -342.175404 where: bonds (distance) C4'-P energy: -58.830 bonds (distance) P-C4' energy: -69.066 flat angles C4'-P-C4' energy: -73.700 flat angles P-C4'-P energy: -48.964 tors. eta vs tors. theta energy: -91.616 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. 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: -944.872655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.872655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.659856 (E_RNA) where: Base-Base interactions energy: -630.844 where: short stacking energy: -272.704 Base-Backbone interact. energy: -0.017 local terms energy: -319.798536 where: bonds (distance) C4'-P energy: -57.805 bonds (distance) P-C4' energy: -62.496 flat angles C4'-P-C4' energy: -64.603 flat angles P-C4'-P energy: -49.047 tors. eta vs tors. theta energy: -85.848 Dist. restrs. and SS energy: 5.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -883.045309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.045309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.588025 (E_RNA) where: Base-Base interactions energy: -596.169 where: short stacking energy: -258.423 Base-Backbone interact. energy: -0.189 local terms energy: -287.230037 where: bonds (distance) C4'-P energy: -55.190 bonds (distance) P-C4' energy: -63.661 flat angles C4'-P-C4' energy: -67.768 flat angles P-C4'-P energy: -41.771 tors. eta vs tors. theta energy: -58.840 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -877.847035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.847035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.722268 (E_RNA) where: Base-Base interactions energy: -607.712 where: short stacking energy: -273.642 Base-Backbone interact. energy: 4.583 local terms energy: -275.593308 where: bonds (distance) C4'-P energy: -60.874 bonds (distance) P-C4' energy: -54.878 flat angles C4'-P-C4' energy: -55.310 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -72.894 Dist. restrs. and SS energy: 0.875 (S_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: 245 Temperature: 1.250000 Total energy: -830.246540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.246540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.548935 (E_RNA) where: Base-Base interactions energy: -578.011 where: short stacking energy: -220.060 Base-Backbone interact. energy: -1.150 local terms energy: -254.388522 where: bonds (distance) C4'-P energy: -48.092 bonds (distance) P-C4' energy: -53.947 flat angles C4'-P-C4' energy: -54.865 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -66.959 Dist. restrs. and SS energy: 3.302 (S_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: 245 Temperature: 1.300000 Total energy: -765.426648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.426648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.886902 (E_RNA) where: Base-Base interactions energy: -498.418 where: short stacking energy: -199.408 Base-Backbone interact. energy: -0.786 local terms energy: -266.682727 where: bonds (distance) C4'-P energy: -61.705 bonds (distance) P-C4' energy: -61.581 flat angles C4'-P-C4' energy: -57.110 flat angles P-C4'-P energy: -35.654 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -703.480194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.480194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.735593 (E_RNA) where: Base-Base interactions energy: -487.990 where: short stacking energy: -198.202 Base-Backbone interact. energy: 2.602 local terms energy: -221.347084 where: bonds (distance) C4'-P energy: -51.856 bonds (distance) P-C4' energy: -47.790 flat angles C4'-P-C4' energy: -53.450 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -41.327 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1136.638774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.638774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.062613 (E_RNA) where: Base-Base interactions energy: -799.492 where: short stacking energy: -330.959 Base-Backbone interact. energy: -1.635 local terms energy: -341.935147 where: bonds (distance) C4'-P energy: -60.834 bonds (distance) P-C4' energy: -60.626 flat angles C4'-P-C4' energy: -66.693 flat angles P-C4'-P energy: -56.753 tors. eta vs tors. theta energy: -97.030 Dist. restrs. and SS energy: 6.424 (S_DIST_RNA) chem. 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: -1104.764439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.764439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.804944 (E_RNA) where: Base-Base interactions energy: -755.885 where: short stacking energy: -309.042 Base-Backbone interact. energy: -2.099 local terms energy: -350.821126 where: bonds (distance) C4'-P energy: -68.771 bonds (distance) P-C4' energy: -60.599 flat angles C4'-P-C4' energy: -73.712 flat angles P-C4'-P energy: -51.430 tors. eta vs tors. theta energy: -96.309 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1076.559187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.559187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.060481 (E_RNA) where: Base-Base interactions energy: -738.728 where: short stacking energy: -324.787 Base-Backbone interact. energy: -0.495 local terms energy: -338.837511 where: bonds (distance) C4'-P energy: -58.397 bonds (distance) P-C4' energy: -59.503 flat angles C4'-P-C4' energy: -70.658 flat angles P-C4'-P energy: -56.501 tors. eta vs tors. theta energy: -93.779 Dist. restrs. and SS energy: 1.501 (S_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: 246 Temperature: 1.050000 Total energy: -985.270115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.270115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.083396 (E_RNA) where: Base-Base interactions energy: -663.945 where: short stacking energy: -297.783 Base-Backbone interact. energy: -0.845 local terms energy: -322.293886 where: bonds (distance) C4'-P energy: -51.397 bonds (distance) P-C4' energy: -61.176 flat angles C4'-P-C4' energy: -62.450 flat angles P-C4'-P energy: -49.411 tors. eta vs tors. theta energy: -97.858 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -948.490419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.490419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.883346 (E_RNA) where: Base-Base interactions energy: -661.161 where: short stacking energy: -288.238 Base-Backbone interact. energy: -0.766 local terms energy: -286.955886 where: bonds (distance) C4'-P energy: -46.903 bonds (distance) P-C4' energy: -56.474 flat angles C4'-P-C4' energy: -63.390 flat angles P-C4'-P energy: -47.972 tors. eta vs tors. theta energy: -72.218 Dist. restrs. and SS energy: 0.393 (S_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: 246 Temperature: 1.150000 Total energy: -931.747600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.747600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.770947 (E_RNA) where: Base-Base interactions energy: -632.744 where: short stacking energy: -290.455 Base-Backbone interact. energy: -0.474 local terms energy: -305.553217 where: bonds (distance) C4'-P energy: -47.820 bonds (distance) P-C4' energy: -64.076 flat angles C4'-P-C4' energy: -62.184 flat angles P-C4'-P energy: -40.606 tors. eta vs tors. theta energy: -90.867 Dist. restrs. and SS energy: 7.023 (S_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: 246 Temperature: 1.200000 Total energy: -863.469121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.469121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.629832 (E_RNA) where: Base-Base interactions energy: -584.631 where: short stacking energy: -232.670 Base-Backbone interact. energy: -0.798 local terms energy: -280.201067 where: bonds (distance) C4'-P energy: -59.612 bonds (distance) P-C4' energy: -62.073 flat angles C4'-P-C4' energy: -63.684 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -65.142 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -847.903979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.903979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.827631 (E_RNA) where: Base-Base interactions energy: -564.466 where: short stacking energy: -232.730 Base-Backbone interact. energy: 1.030 local terms energy: -285.391603 where: bonds (distance) C4'-P energy: -58.340 bonds (distance) P-C4' energy: -61.461 flat angles C4'-P-C4' energy: -61.111 flat angles P-C4'-P energy: -42.053 tors. eta vs tors. theta energy: -62.427 Dist. restrs. and SS energy: 0.924 (S_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: 246 Temperature: 1.300000 Total energy: -747.561040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.561040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.824063 (E_RNA) where: Base-Base interactions energy: -492.337 where: short stacking energy: -193.939 Base-Backbone interact. energy: 0.607 local terms energy: -258.094579 where: bonds (distance) C4'-P energy: -62.407 bonds (distance) P-C4' energy: -59.122 flat angles C4'-P-C4' energy: -61.369 flat angles P-C4'-P energy: -36.389 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -703.323276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.323276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.573849 (E_RNA) where: Base-Base interactions energy: -483.157 where: short stacking energy: -196.190 Base-Backbone interact. energy: -2.272 local terms energy: -223.145250 where: bonds (distance) C4'-P energy: -52.070 bonds (distance) P-C4' energy: -58.212 flat angles C4'-P-C4' energy: -40.188 flat angles P-C4'-P energy: -38.804 tors. eta vs tors. theta energy: -33.872 Dist. restrs. and SS energy: 5.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1148.328807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.328807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.077931 (E_RNA) where: Base-Base interactions energy: -804.066 where: short stacking energy: -316.845 Base-Backbone interact. energy: 3.333 local terms energy: -353.345113 where: bonds (distance) C4'-P energy: -55.724 bonds (distance) P-C4' energy: -73.063 flat angles C4'-P-C4' energy: -77.256 flat angles P-C4'-P energy: -49.766 tors. eta vs tors. theta energy: -97.535 Dist. restrs. and SS energy: 5.749 (S_DIST_RNA) chem. 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: -1101.165941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.165941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.472279 (E_RNA) where: Base-Base interactions energy: -764.062 where: short stacking energy: -333.529 Base-Backbone interact. energy: 0.181 local terms energy: -338.591249 where: bonds (distance) C4'-P energy: -59.203 bonds (distance) P-C4' energy: -69.347 flat angles C4'-P-C4' energy: -63.478 flat angles P-C4'-P energy: -54.965 tors. eta vs tors. theta energy: -91.598 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1108.024123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.024123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.677208 (E_RNA) where: Base-Base interactions energy: -763.895 where: short stacking energy: -310.163 Base-Backbone interact. energy: -0.819 local terms energy: -344.962645 where: bonds (distance) C4'-P energy: -68.477 bonds (distance) P-C4' energy: -66.459 flat angles C4'-P-C4' energy: -68.534 flat angles P-C4'-P energy: -46.723 tors. eta vs tors. theta energy: -94.770 Dist. restrs. and SS energy: 1.653 (S_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: 247 Temperature: 1.050000 Total energy: -968.575848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.575848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.045884 (E_RNA) where: Base-Base interactions energy: -659.266 where: short stacking energy: -291.798 Base-Backbone interact. energy: 1.064 local terms energy: -311.843799 where: bonds (distance) C4'-P energy: -57.149 bonds (distance) P-C4' energy: -56.623 flat angles C4'-P-C4' energy: -69.695 flat angles P-C4'-P energy: -42.528 tors. eta vs tors. theta energy: -85.849 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -930.202223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.202223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.909274 (E_RNA) where: Base-Base interactions energy: -634.977 where: short stacking energy: -262.993 Base-Backbone interact. energy: -2.604 local terms energy: -294.328410 where: bonds (distance) C4'-P energy: -62.231 bonds (distance) P-C4' energy: -65.293 flat angles C4'-P-C4' energy: -61.279 flat angles P-C4'-P energy: -38.576 tors. eta vs tors. theta energy: -66.949 Dist. restrs. and SS energy: 1.707 (S_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: 247 Temperature: 1.150000 Total energy: -936.653975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.653975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.191692 (E_RNA) where: Base-Base interactions energy: -632.480 where: short stacking energy: -288.379 Base-Backbone interact. energy: 5.538 local terms energy: -316.248838 where: bonds (distance) C4'-P energy: -57.548 bonds (distance) P-C4' energy: -53.101 flat angles C4'-P-C4' energy: -71.784 flat angles P-C4'-P energy: -46.248 tors. eta vs tors. theta energy: -87.569 Dist. restrs. and SS energy: 6.538 (S_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: 247 Temperature: 1.200000 Total energy: -844.548810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.548810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.238245 (E_RNA) where: Base-Base interactions energy: -588.115 where: short stacking energy: -251.173 Base-Backbone interact. energy: -1.348 local terms energy: -256.775499 where: bonds (distance) C4'-P energy: -55.010 bonds (distance) P-C4' energy: -48.927 flat angles C4'-P-C4' energy: -66.095 flat angles P-C4'-P energy: -37.702 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -868.000965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.000965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.174674 (E_RNA) where: Base-Base interactions energy: -579.593 where: short stacking energy: -250.346 Base-Backbone interact. energy: -0.680 local terms energy: -288.902340 where: bonds (distance) C4'-P energy: -61.445 bonds (distance) P-C4' energy: -58.237 flat angles C4'-P-C4' energy: -62.553 flat angles P-C4'-P energy: -43.954 tors. eta vs tors. theta energy: -62.713 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -739.567021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.567021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.021320 (E_RNA) where: Base-Base interactions energy: -496.648 where: short stacking energy: -212.617 Base-Backbone interact. energy: -0.390 local terms energy: -244.983899 where: bonds (distance) C4'-P energy: -56.941 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -58.368 flat angles P-C4'-P energy: -39.227 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -700.132646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.132646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.534715 (E_RNA) where: Base-Base interactions energy: -477.913 where: short stacking energy: -199.127 Base-Backbone interact. energy: -0.490 local terms energy: -225.131069 where: bonds (distance) C4'-P energy: -52.251 bonds (distance) P-C4' energy: -47.270 flat angles C4'-P-C4' energy: -53.894 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1143.684777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.684777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.145252 (E_RNA) where: Base-Base interactions energy: -789.467 where: short stacking energy: -317.542 Base-Backbone interact. energy: -0.513 local terms energy: -360.164729 where: bonds (distance) C4'-P energy: -58.613 bonds (distance) P-C4' energy: -66.358 flat angles C4'-P-C4' energy: -75.298 flat angles P-C4'-P energy: -58.232 tors. eta vs tors. theta energy: -101.663 Dist. restrs. and SS energy: 6.460 (S_DIST_RNA) chem. 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: -1111.197599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.197599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.752984 (E_RNA) where: Base-Base interactions energy: -780.162 where: short stacking energy: -312.382 Base-Backbone interact. energy: -2.150 local terms energy: -330.440764 where: bonds (distance) C4'-P energy: -51.340 bonds (distance) P-C4' energy: -59.775 flat angles C4'-P-C4' energy: -76.196 flat angles P-C4'-P energy: -47.637 tors. eta vs tors. theta energy: -95.494 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1093.547601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.547601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.156540 (E_RNA) where: Base-Base interactions energy: -776.874 where: short stacking energy: -314.632 Base-Backbone interact. energy: -0.716 local terms energy: -317.565851 where: bonds (distance) C4'-P energy: -59.399 bonds (distance) P-C4' energy: -59.707 flat angles C4'-P-C4' energy: -70.633 flat angles P-C4'-P energy: -40.545 tors. eta vs tors. theta energy: -87.282 Dist. restrs. and SS energy: 1.609 (S_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: 248 Temperature: 1.050000 Total energy: -966.844809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.844809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.977474 (E_RNA) where: Base-Base interactions energy: -643.372 where: short stacking energy: -291.472 Base-Backbone interact. energy: -2.395 local terms energy: -323.210145 where: bonds (distance) C4'-P energy: -52.560 bonds (distance) P-C4' energy: -62.102 flat angles C4'-P-C4' energy: -72.836 flat angles P-C4'-P energy: -48.571 tors. eta vs tors. theta energy: -87.141 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -934.604927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.604927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.459861 (E_RNA) where: Base-Base interactions energy: -646.785 where: short stacking energy: -270.252 Base-Backbone interact. energy: 0.068 local terms energy: -289.742728 where: bonds (distance) C4'-P energy: -54.776 bonds (distance) P-C4' energy: -64.778 flat angles C4'-P-C4' energy: -62.910 flat angles P-C4'-P energy: -40.162 tors. eta vs tors. theta energy: -67.117 Dist. restrs. and SS energy: 1.855 (S_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: 248 Temperature: 1.150000 Total energy: -915.884719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.884719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.530707 (E_RNA) where: Base-Base interactions energy: -625.829 where: short stacking energy: -275.308 Base-Backbone interact. energy: -0.535 local terms energy: -295.166360 where: bonds (distance) C4'-P energy: -53.614 bonds (distance) P-C4' energy: -57.167 flat angles C4'-P-C4' energy: -67.894 flat angles P-C4'-P energy: -41.806 tors. eta vs tors. theta energy: -74.687 Dist. restrs. and SS energy: 5.646 (S_DIST_RNA) chem. 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: -870.148018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.148018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.546045 (E_RNA) where: Base-Base interactions energy: -603.800 where: short stacking energy: -255.778 Base-Backbone interact. energy: 1.455 local terms energy: -270.201628 where: bonds (distance) C4'-P energy: -56.284 bonds (distance) P-C4' energy: -61.676 flat angles C4'-P-C4' energy: -53.710 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -65.589 Dist. restrs. and SS energy: 2.398 (S_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: 248 Temperature: 1.250000 Total energy: -807.915785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.915785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.570238 (E_RNA) where: Base-Base interactions energy: -536.544 where: short stacking energy: -226.040 Base-Backbone interact. energy: -1.123 local terms energy: -271.903732 where: bonds (distance) C4'-P energy: -56.569 bonds (distance) P-C4' energy: -57.238 flat angles C4'-P-C4' energy: -60.037 flat angles P-C4'-P energy: -40.641 tors. eta vs tors. theta energy: -57.419 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -742.944592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.944592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.893990 (E_RNA) where: Base-Base interactions energy: -505.571 where: short stacking energy: -221.843 Base-Backbone interact. energy: -1.156 local terms energy: -244.167229 where: bonds (distance) C4'-P energy: -50.566 bonds (distance) P-C4' energy: -61.049 flat angles C4'-P-C4' energy: -61.450 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 7.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -703.302676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.302676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.945236 (E_RNA) where: Base-Base interactions energy: -479.157 where: short stacking energy: -206.805 Base-Backbone interact. energy: 1.902 local terms energy: -232.690792 where: bonds (distance) C4'-P energy: -49.472 bonds (distance) P-C4' energy: -53.199 flat angles C4'-P-C4' energy: -41.520 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -54.960 Dist. restrs. and SS energy: 6.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1155.110689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.110689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.174305 (E_RNA) where: Base-Base interactions energy: -810.220 where: short stacking energy: -320.390 Base-Backbone interact. energy: -1.258 local terms energy: -349.696940 where: bonds (distance) C4'-P energy: -66.063 bonds (distance) P-C4' energy: -62.726 flat angles C4'-P-C4' energy: -72.131 flat angles P-C4'-P energy: -50.367 tors. eta vs tors. theta energy: -98.410 Dist. restrs. and SS energy: 6.064 (S_DIST_RNA) chem. 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: -1107.085547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.085547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.103361 (E_RNA) where: Base-Base interactions energy: -771.403 where: short stacking energy: -308.484 Base-Backbone interact. energy: -1.009 local terms energy: -336.691101 where: bonds (distance) C4'-P energy: -60.109 bonds (distance) P-C4' energy: -58.908 flat angles C4'-P-C4' energy: -71.914 flat angles P-C4'-P energy: -54.686 tors. eta vs tors. theta energy: -91.075 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1073.343696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.343696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.111666 (E_RNA) where: Base-Base interactions energy: -751.133 where: short stacking energy: -305.830 Base-Backbone interact. energy: -1.285 local terms energy: -322.693974 where: bonds (distance) C4'-P energy: -64.086 bonds (distance) P-C4' energy: -67.626 flat angles C4'-P-C4' energy: -59.415 flat angles P-C4'-P energy: -45.121 tors. eta vs tors. theta energy: -86.446 Dist. restrs. and SS energy: 1.768 (S_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: 249 Temperature: 1.050000 Total energy: -986.490387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.490387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.158156 (E_RNA) where: Base-Base interactions energy: -670.769 where: short stacking energy: -299.846 Base-Backbone interact. energy: -0.423 local terms energy: -316.965658 where: bonds (distance) C4'-P energy: -56.609 bonds (distance) P-C4' energy: -50.084 flat angles C4'-P-C4' energy: -71.209 flat angles P-C4'-P energy: -49.678 tors. eta vs tors. theta energy: -89.386 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -943.449801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.449801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.168606 (E_RNA) where: Base-Base interactions energy: -656.465 where: short stacking energy: -272.355 Base-Backbone interact. energy: -1.972 local terms energy: -286.731520 where: bonds (distance) C4'-P energy: -53.859 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -68.668 flat angles P-C4'-P energy: -38.237 tors. eta vs tors. theta energy: -79.426 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -927.682012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.682012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.883595 (E_RNA) where: Base-Base interactions energy: -636.187 where: short stacking energy: -286.959 Base-Backbone interact. energy: -0.539 local terms energy: -298.157759 where: bonds (distance) C4'-P energy: -53.293 bonds (distance) P-C4' energy: -54.055 flat angles C4'-P-C4' energy: -65.213 flat angles P-C4'-P energy: -47.008 tors. eta vs tors. theta energy: -78.589 Dist. restrs. and SS energy: 7.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -878.564297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.564297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.906705 (E_RNA) where: Base-Base interactions energy: -596.680 where: short stacking energy: -259.251 Base-Backbone interact. energy: -2.325 local terms energy: -281.901500 where: bonds (distance) C4'-P energy: -52.807 bonds (distance) P-C4' energy: -57.274 flat angles C4'-P-C4' energy: -62.287 flat angles P-C4'-P energy: -39.400 tors. eta vs tors. theta energy: -70.133 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -770.075014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.075014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.121941 (E_RNA) where: Base-Base interactions energy: -508.311 where: short stacking energy: -230.163 Base-Backbone interact. energy: -1.205 local terms energy: -263.605912 where: bonds (distance) C4'-P energy: -60.206 bonds (distance) P-C4' energy: -53.165 flat angles C4'-P-C4' energy: -58.425 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -56.768 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -740.363395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.363395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.251233 (E_RNA) where: Base-Base interactions energy: -501.111 where: short stacking energy: -221.186 Base-Backbone interact. energy: 0.108 local terms energy: -245.248246 where: bonds (distance) C4'-P energy: -54.485 bonds (distance) P-C4' energy: -55.746 flat angles C4'-P-C4' energy: -63.650 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -52.880 Dist. restrs. and SS energy: 5.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -689.014371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.014371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.982496 (E_RNA) where: Base-Base interactions energy: -473.671 where: short stacking energy: -204.686 Base-Backbone interact. energy: -0.712 local terms energy: -223.598968 where: bonds (distance) C4'-P energy: -49.338 bonds (distance) P-C4' energy: -46.283 flat angles C4'-P-C4' energy: -51.614 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -42.457 Dist. restrs. and SS energy: 8.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1139.061275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.061275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.622479 (E_RNA) where: Base-Base interactions energy: -807.011 where: short stacking energy: -320.716 Base-Backbone interact. energy: -1.812 local terms energy: -337.799229 where: bonds (distance) C4'-P energy: -63.878 bonds (distance) P-C4' energy: -61.617 flat angles C4'-P-C4' energy: -74.657 flat angles P-C4'-P energy: -48.436 tors. eta vs tors. theta energy: -89.210 Dist. restrs. and SS energy: 7.561 (S_DIST_RNA) chem. 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: -1116.457944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.457944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.014051 (E_RNA) where: Base-Base interactions energy: -753.619 where: short stacking energy: -315.441 Base-Backbone interact. energy: -2.990 local terms energy: -362.405230 where: bonds (distance) C4'-P energy: -70.099 bonds (distance) P-C4' energy: -63.742 flat angles C4'-P-C4' energy: -78.605 flat angles P-C4'-P energy: -51.312 tors. eta vs tors. theta energy: -98.648 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1050.752675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.752675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.447287 (E_RNA) where: Base-Base interactions energy: -724.631 where: short stacking energy: -298.384 Base-Backbone interact. energy: 1.760 local terms energy: -329.576628 where: bonds (distance) C4'-P energy: -58.727 bonds (distance) P-C4' energy: -60.452 flat angles C4'-P-C4' energy: -74.206 flat angles P-C4'-P energy: -57.125 tors. eta vs tors. theta energy: -79.067 Dist. restrs. and SS energy: 1.695 (S_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: 250 Temperature: 1.050000 Total energy: -995.863342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.863342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.327665 (E_RNA) where: Base-Base interactions energy: -673.931 where: short stacking energy: -275.773 Base-Backbone interact. energy: -0.697 local terms energy: -322.700243 where: bonds (distance) C4'-P energy: -62.150 bonds (distance) P-C4' energy: -55.086 flat angles C4'-P-C4' energy: -68.279 flat angles P-C4'-P energy: -51.245 tors. eta vs tors. theta energy: -85.941 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -949.405242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.405242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.847465 (E_RNA) where: Base-Base interactions energy: -648.395 where: short stacking energy: -267.434 Base-Backbone interact. energy: -0.981 local terms energy: -301.470655 where: bonds (distance) C4'-P energy: -58.589 bonds (distance) P-C4' energy: -62.388 flat angles C4'-P-C4' energy: -65.767 flat angles P-C4'-P energy: -44.103 tors. eta vs tors. theta energy: -70.624 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -913.863231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.863231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.188623 (E_RNA) where: Base-Base interactions energy: -629.205 where: short stacking energy: -256.820 Base-Backbone interact. energy: -2.663 local terms energy: -288.320658 where: bonds (distance) C4'-P energy: -49.059 bonds (distance) P-C4' energy: -53.411 flat angles C4'-P-C4' energy: -67.833 flat angles P-C4'-P energy: -40.194 tors. eta vs tors. theta energy: -77.824 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -870.896430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.896430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.773533 (E_RNA) where: Base-Base interactions energy: -586.665 where: short stacking energy: -256.144 Base-Backbone interact. energy: -0.861 local terms energy: -286.246917 where: bonds (distance) C4'-P energy: -49.437 bonds (distance) P-C4' energy: -63.093 flat angles C4'-P-C4' energy: -57.532 flat angles P-C4'-P energy: -47.322 tors. eta vs tors. theta energy: -68.863 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -763.752304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.752304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.477199 (E_RNA) where: Base-Base interactions energy: -536.286 where: short stacking energy: -214.244 Base-Backbone interact. energy: 0.151 local terms energy: -231.342856 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -49.433 flat angles C4'-P-C4' energy: -69.393 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -43.482 Dist. restrs. and SS energy: 3.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -750.033704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.033704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.231406 (E_RNA) where: Base-Base interactions energy: -519.282 where: short stacking energy: -224.488 Base-Backbone interact. energy: 4.235 local terms energy: -239.184477 where: bonds (distance) C4'-P energy: -49.975 bonds (distance) P-C4' energy: -62.590 flat angles C4'-P-C4' energy: -47.125 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 4.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -716.159407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.159407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.663461 (E_RNA) where: Base-Base interactions energy: -476.479 where: short stacking energy: -178.773 Base-Backbone interact. energy: -0.706 local terms energy: -239.478433 where: bonds (distance) C4'-P energy: -42.792 bonds (distance) P-C4' energy: -49.075 flat angles C4'-P-C4' energy: -65.544 flat angles P-C4'-P energy: -35.436 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1123.244665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.244665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.968663 (E_RNA) where: Base-Base interactions energy: -790.911 where: short stacking energy: -296.767 Base-Backbone interact. energy: -0.720 local terms energy: -337.337847 where: bonds (distance) C4'-P energy: -66.107 bonds (distance) P-C4' energy: -60.938 flat angles C4'-P-C4' energy: -79.883 flat angles P-C4'-P energy: -50.756 tors. eta vs tors. theta energy: -79.654 Dist. restrs. and SS energy: 5.724 (S_DIST_RNA) chem. 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: -1094.659304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.659304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.786646 (E_RNA) where: Base-Base interactions energy: -771.641 where: short stacking energy: -325.274 Base-Backbone interact. energy: -0.871 local terms energy: -324.274747 where: bonds (distance) C4'-P energy: -54.432 bonds (distance) P-C4' energy: -61.854 flat angles C4'-P-C4' energy: -65.580 flat angles P-C4'-P energy: -43.123 tors. eta vs tors. theta energy: -99.285 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1048.452335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.452335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.244428 (E_RNA) where: Base-Base interactions energy: -724.040 where: short stacking energy: -302.301 Base-Backbone interact. energy: 1.411 local terms energy: -327.615777 where: bonds (distance) C4'-P energy: -62.593 bonds (distance) P-C4' energy: -58.103 flat angles C4'-P-C4' energy: -71.582 flat angles P-C4'-P energy: -50.004 tors. eta vs tors. theta energy: -85.333 Dist. restrs. and SS energy: 1.792 (S_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: 251 Temperature: 1.050000 Total energy: -982.728279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.728279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.939425 (E_RNA) where: Base-Base interactions energy: -670.380 where: short stacking energy: -284.555 Base-Backbone interact. energy: 0.451 local terms energy: -314.009610 where: bonds (distance) C4'-P energy: -65.080 bonds (distance) P-C4' energy: -53.171 flat angles C4'-P-C4' energy: -73.514 flat angles P-C4'-P energy: -41.254 tors. eta vs tors. theta energy: -80.991 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -971.415784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.415784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.671631 (E_RNA) where: Base-Base interactions energy: -675.965 where: short stacking energy: -273.181 Base-Backbone interact. energy: -3.329 local terms energy: -294.377516 where: bonds (distance) C4'-P energy: -58.068 bonds (distance) P-C4' energy: -55.669 flat angles C4'-P-C4' energy: -66.702 flat angles P-C4'-P energy: -38.553 tors. eta vs tors. theta energy: -75.386 Dist. restrs. and SS energy: 2.256 (S_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: 251 Temperature: 1.150000 Total energy: -937.814231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.814231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.606351 (E_RNA) where: Base-Base interactions energy: -637.803 where: short stacking energy: -281.300 Base-Backbone interact. energy: 1.082 local terms energy: -306.885344 where: bonds (distance) C4'-P energy: -61.255 bonds (distance) P-C4' energy: -58.707 flat angles C4'-P-C4' energy: -64.012 flat angles P-C4'-P energy: -38.405 tors. eta vs tors. theta energy: -84.506 Dist. restrs. and SS energy: 5.792 (S_DIST_RNA) chem. 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: -874.975278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.975278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.323734 (E_RNA) where: Base-Base interactions energy: -612.227 where: short stacking energy: -253.558 Base-Backbone interact. energy: -0.157 local terms energy: -264.939940 where: bonds (distance) C4'-P energy: -57.869 bonds (distance) P-C4' energy: -51.964 flat angles C4'-P-C4' energy: -51.081 flat angles P-C4'-P energy: -37.515 tors. eta vs tors. theta energy: -66.510 Dist. restrs. and SS energy: 2.348 (S_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: 251 Temperature: 1.250000 Total energy: -782.983339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.983339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.342340 (E_RNA) where: Base-Base interactions energy: -522.655 where: short stacking energy: -217.066 Base-Backbone interact. energy: -0.526 local terms energy: -264.160558 where: bonds (distance) C4'-P energy: -53.225 bonds (distance) P-C4' energy: -59.841 flat angles C4'-P-C4' energy: -57.271 flat angles P-C4'-P energy: -45.200 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -733.100165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.100165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.593366 (E_RNA) where: Base-Base interactions energy: -504.598 where: short stacking energy: -212.241 Base-Backbone interact. energy: 0.693 local terms energy: -237.689124 where: bonds (distance) C4'-P energy: -57.303 bonds (distance) P-C4' energy: -47.676 flat angles C4'-P-C4' energy: -46.223 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -54.838 Dist. restrs. and SS energy: 8.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -677.522096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.522096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.249282 (E_RNA) where: Base-Base interactions energy: -470.804 where: short stacking energy: -185.348 Base-Backbone interact. energy: 4.369 local terms energy: -219.814090 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -52.774 flat angles C4'-P-C4' energy: -52.440 flat angles P-C4'-P energy: -33.687 tors. eta vs tors. theta energy: -38.616 Dist. restrs. and SS energy: 8.727 (S_DIST_RNA) chem. 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: -1155.076571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.076571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.295495 (E_RNA) where: Base-Base interactions energy: -795.910 where: short stacking energy: -326.207 Base-Backbone interact. energy: -1.359 local terms energy: -360.026249 where: bonds (distance) C4'-P energy: -67.379 bonds (distance) P-C4' energy: -62.720 flat angles C4'-P-C4' energy: -77.281 flat angles P-C4'-P energy: -55.357 tors. eta vs tors. theta energy: -97.288 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1122.229912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.229912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.995478 (E_RNA) where: Base-Base interactions energy: -802.016 where: short stacking energy: -302.529 Base-Backbone interact. energy: -0.917 local terms energy: -326.062125 where: bonds (distance) C4'-P energy: -62.665 bonds (distance) P-C4' energy: -62.671 flat angles C4'-P-C4' energy: -69.200 flat angles P-C4'-P energy: -41.954 tors. eta vs tors. theta energy: -89.571 Dist. restrs. and SS energy: 6.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -984.712706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.712706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.780196 (E_RNA) where: Base-Base interactions energy: -670.920 where: short stacking energy: -298.231 Base-Backbone interact. energy: -0.122 local terms energy: -315.739052 where: bonds (distance) C4'-P energy: -68.865 bonds (distance) P-C4' energy: -47.781 flat angles C4'-P-C4' energy: -75.303 flat angles P-C4'-P energy: -41.642 tors. eta vs tors. theta energy: -82.148 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1022.079874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.079874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.099196 (E_RNA) where: Base-Base interactions energy: -726.817 where: short stacking energy: -296.141 Base-Backbone interact. energy: -0.267 local terms energy: -297.015387 where: bonds (distance) C4'-P energy: -51.208 bonds (distance) P-C4' energy: -58.500 flat angles C4'-P-C4' energy: -66.783 flat angles P-C4'-P energy: -42.982 tors. eta vs tors. theta energy: -77.542 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -964.047439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.047439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.142469 (E_RNA) where: Base-Base interactions energy: -651.803 where: short stacking energy: -273.038 Base-Backbone interact. energy: -2.528 local terms energy: -312.810820 where: bonds (distance) C4'-P energy: -63.486 bonds (distance) P-C4' energy: -51.701 flat angles C4'-P-C4' energy: -75.246 flat angles P-C4'-P energy: -47.371 tors. eta vs tors. theta energy: -75.007 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -932.022431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.022431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.744781 (E_RNA) where: Base-Base interactions energy: -631.056 where: short stacking energy: -282.672 Base-Backbone interact. energy: 2.263 local terms energy: -307.951931 where: bonds (distance) C4'-P energy: -57.981 bonds (distance) P-C4' energy: -62.353 flat angles C4'-P-C4' energy: -62.981 flat angles P-C4'-P energy: -45.680 tors. eta vs tors. theta energy: -78.956 Dist. restrs. and SS energy: 4.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -855.896939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.896939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.666951 (E_RNA) where: Base-Base interactions energy: -583.185 where: short stacking energy: -230.679 Base-Backbone interact. energy: -0.435 local terms energy: -273.046289 where: bonds (distance) C4'-P energy: -58.184 bonds (distance) P-C4' energy: -52.258 flat angles C4'-P-C4' energy: -59.958 flat angles P-C4'-P energy: -40.707 tors. eta vs tors. theta energy: -61.938 Dist. restrs. and SS energy: 0.770 (S_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: 252 Temperature: 1.250000 Total energy: -779.738995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.738995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.927710 (E_RNA) where: Base-Base interactions energy: -517.192 where: short stacking energy: -213.209 Base-Backbone interact. energy: -0.775 local terms energy: -265.960572 where: bonds (distance) C4'-P energy: -51.285 bonds (distance) P-C4' energy: -67.746 flat angles C4'-P-C4' energy: -58.299 flat angles P-C4'-P energy: -38.521 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -729.975548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.975548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.482438 (E_RNA) where: Base-Base interactions energy: -507.982 where: short stacking energy: -226.931 Base-Backbone interact. energy: 1.076 local terms energy: -229.576929 where: bonds (distance) C4'-P energy: -51.759 bonds (distance) P-C4' energy: -52.675 flat angles C4'-P-C4' energy: -47.013 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 6.507 (S_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: 252 Temperature: 1.350000 Total energy: -707.815965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.815965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.800193 (E_RNA) where: Base-Base interactions energy: -497.812 where: short stacking energy: -206.890 Base-Backbone interact. energy: 2.655 local terms energy: -226.643240 where: bonds (distance) C4'-P energy: -54.038 bonds (distance) P-C4' energy: -35.592 flat angles C4'-P-C4' energy: -57.527 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 13.984 (S_DIST_RNA) chem. 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: -1145.824196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.824196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.385862 (E_RNA) where: Base-Base interactions energy: -790.716 where: short stacking energy: -342.238 Base-Backbone interact. energy: -1.133 local terms energy: -355.536809 where: bonds (distance) C4'-P energy: -62.226 bonds (distance) P-C4' energy: -68.725 flat angles C4'-P-C4' energy: -77.318 flat angles P-C4'-P energy: -51.336 tors. eta vs tors. theta energy: -95.932 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1124.403410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.403410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.149320 (E_RNA) where: Base-Base interactions energy: -788.036 where: short stacking energy: -310.856 Base-Backbone interact. energy: -1.605 local terms energy: -341.508220 where: bonds (distance) C4'-P energy: -60.569 bonds (distance) P-C4' energy: -66.765 flat angles C4'-P-C4' energy: -74.738 flat angles P-C4'-P energy: -48.961 tors. eta vs tors. theta energy: -90.475 Dist. restrs. and SS energy: 6.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1005.483648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.483648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.558378 (E_RNA) where: Base-Base interactions energy: -679.703 where: short stacking energy: -293.085 Base-Backbone interact. energy: -0.130 local terms energy: -327.725372 where: bonds (distance) C4'-P energy: -52.034 bonds (distance) P-C4' energy: -58.956 flat angles C4'-P-C4' energy: -74.390 flat angles P-C4'-P energy: -51.415 tors. eta vs tors. theta energy: -90.930 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1037.020327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.020327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.404218 (E_RNA) where: Base-Base interactions energy: -702.691 where: short stacking energy: -290.332 Base-Backbone interact. energy: -0.797 local terms energy: -334.916104 where: bonds (distance) C4'-P energy: -71.193 bonds (distance) P-C4' energy: -66.378 flat angles C4'-P-C4' energy: -69.869 flat angles P-C4'-P energy: -45.282 tors. eta vs tors. theta energy: -82.195 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -967.008702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.008702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.178922 (E_RNA) where: Base-Base interactions energy: -639.918 where: short stacking energy: -266.001 Base-Backbone interact. energy: -2.122 local terms energy: -328.138729 where: bonds (distance) C4'-P energy: -63.643 bonds (distance) P-C4' energy: -67.684 flat angles C4'-P-C4' energy: -63.828 flat angles P-C4'-P energy: -47.203 tors. eta vs tors. theta energy: -85.780 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -912.201906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.201906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.814656 (E_RNA) where: Base-Base interactions energy: -632.441 where: short stacking energy: -255.850 Base-Backbone interact. energy: 0.541 local terms energy: -280.915489 where: bonds (distance) C4'-P energy: -53.665 bonds (distance) P-C4' energy: -59.664 flat angles C4'-P-C4' energy: -68.718 flat angles P-C4'-P energy: -39.642 tors. eta vs tors. theta energy: -59.227 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -921.998181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.998181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.654031 (E_RNA) where: Base-Base interactions energy: -637.492 where: short stacking energy: -283.149 Base-Backbone interact. energy: 1.179 local terms energy: -292.341088 where: bonds (distance) C4'-P energy: -52.096 bonds (distance) P-C4' energy: -52.617 flat angles C4'-P-C4' energy: -64.163 flat angles P-C4'-P energy: -45.813 tors. eta vs tors. theta energy: -77.651 Dist. restrs. and SS energy: 6.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -781.215928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.215928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.927104 (E_RNA) where: Base-Base interactions energy: -518.505 where: short stacking energy: -209.099 Base-Backbone interact. energy: -1.675 local terms energy: -262.747459 where: bonds (distance) C4'-P energy: -62.203 bonds (distance) P-C4' energy: -59.114 flat angles C4'-P-C4' energy: -61.459 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -742.007110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.007110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.467284 (E_RNA) where: Base-Base interactions energy: -502.228 where: short stacking energy: -220.386 Base-Backbone interact. energy: -0.922 local terms energy: -249.317571 where: bonds (distance) C4'-P energy: -52.413 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -64.520 flat angles P-C4'-P energy: -47.386 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 10.460 (S_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: 253 Temperature: 1.350000 Total energy: -727.986550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.986550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.286143 (E_RNA) where: Base-Base interactions energy: -488.099 where: short stacking energy: -195.401 Base-Backbone interact. energy: -0.496 local terms energy: -240.691512 where: bonds (distance) C4'-P energy: -51.398 bonds (distance) P-C4' energy: -50.841 flat angles C4'-P-C4' energy: -59.909 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. 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: -1140.626973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.626973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.709550 (E_RNA) where: Base-Base interactions energy: -784.394 where: short stacking energy: -331.327 Base-Backbone interact. energy: -1.995 local terms energy: -356.320541 where: bonds (distance) C4'-P energy: -65.713 bonds (distance) P-C4' energy: -68.151 flat angles C4'-P-C4' energy: -75.263 flat angles P-C4'-P energy: -53.471 tors. eta vs tors. theta energy: -93.722 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1127.742583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.742583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.327076 (E_RNA) where: Base-Base interactions energy: -801.689 where: short stacking energy: -309.019 Base-Backbone interact. energy: -2.845 local terms energy: -329.792698 where: bonds (distance) C4'-P energy: -52.374 bonds (distance) P-C4' energy: -69.981 flat angles C4'-P-C4' energy: -70.004 flat angles P-C4'-P energy: -51.146 tors. eta vs tors. theta energy: -86.287 Dist. restrs. and SS energy: 6.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1047.728749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.728749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.615396 (E_RNA) where: Base-Base interactions energy: -714.181 where: short stacking energy: -314.512 Base-Backbone interact. energy: -0.247 local terms energy: -337.187315 where: bonds (distance) C4'-P energy: -55.366 bonds (distance) P-C4' energy: -62.621 flat angles C4'-P-C4' energy: -75.244 flat angles P-C4'-P energy: -47.320 tors. eta vs tors. theta energy: -96.636 Dist. restrs. and SS energy: 3.887 (S_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: 254 Temperature: 1.050000 Total energy: -991.294837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.294837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.828670 (E_RNA) where: Base-Base interactions energy: -674.897 where: short stacking energy: -299.281 Base-Backbone interact. energy: -0.817 local terms energy: -317.115068 where: bonds (distance) C4'-P energy: -57.395 bonds (distance) P-C4' energy: -53.756 flat angles C4'-P-C4' energy: -62.530 flat angles P-C4'-P energy: -51.704 tors. eta vs tors. theta energy: -91.730 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -940.429381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.429381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.282972 (E_RNA) where: Base-Base interactions energy: -651.325 where: short stacking energy: -269.608 Base-Backbone interact. energy: -1.458 local terms energy: -288.500823 where: bonds (distance) C4'-P energy: -56.682 bonds (distance) P-C4' energy: -52.615 flat angles C4'-P-C4' energy: -66.463 flat angles P-C4'-P energy: -40.373 tors. eta vs tors. theta energy: -72.367 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -934.144908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.144908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.962321 (E_RNA) where: Base-Base interactions energy: -635.912 where: short stacking energy: -279.365 Base-Backbone interact. energy: -2.171 local terms energy: -298.879058 where: bonds (distance) C4'-P energy: -60.114 bonds (distance) P-C4' energy: -59.615 flat angles C4'-P-C4' energy: -63.743 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -84.448 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -901.506916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.506916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.447641 (E_RNA) where: Base-Base interactions energy: -612.949 where: short stacking energy: -268.811 Base-Backbone interact. energy: -0.654 local terms energy: -293.844597 where: bonds (distance) C4'-P energy: -46.239 bonds (distance) P-C4' energy: -57.199 flat angles C4'-P-C4' energy: -64.110 flat angles P-C4'-P energy: -46.381 tors. eta vs tors. theta energy: -79.916 Dist. restrs. and SS energy: 5.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -753.938507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.938507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.506428 (E_RNA) where: Base-Base interactions energy: -503.648 where: short stacking energy: -202.603 Base-Backbone interact. energy: -3.247 local terms energy: -250.610755 where: bonds (distance) C4'-P energy: -63.617 bonds (distance) P-C4' energy: -62.769 flat angles C4'-P-C4' energy: -55.757 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -40.883 Dist. restrs. and SS energy: 3.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -729.912488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.912488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.814150 (E_RNA) where: Base-Base interactions energy: -485.470 where: short stacking energy: -205.590 Base-Backbone interact. energy: -1.320 local terms energy: -250.024510 where: bonds (distance) C4'-P energy: -49.053 bonds (distance) P-C4' energy: -53.958 flat angles C4'-P-C4' energy: -65.114 flat angles P-C4'-P energy: -44.426 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 6.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -715.185286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.185286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.438296 (E_RNA) where: Base-Base interactions energy: -510.358 where: short stacking energy: -204.430 Base-Backbone interact. energy: -1.178 local terms energy: -206.902405 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -52.031 flat angles C4'-P-C4' energy: -38.524 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -42.633 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. 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: -1152.908803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.908803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.439754 (E_RNA) where: Base-Base interactions energy: -795.087 where: short stacking energy: -341.330 Base-Backbone interact. energy: -2.063 local terms energy: -357.289617 where: bonds (distance) C4'-P energy: -64.087 bonds (distance) P-C4' energy: -60.909 flat angles C4'-P-C4' energy: -78.064 flat angles P-C4'-P energy: -58.408 tors. eta vs tors. theta energy: -95.821 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1132.286619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.286619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.294190 (E_RNA) where: Base-Base interactions energy: -802.617 where: short stacking energy: -323.014 Base-Backbone interact. energy: -1.129 local terms energy: -334.548144 where: bonds (distance) C4'-P energy: -58.334 bonds (distance) P-C4' energy: -62.051 flat angles C4'-P-C4' energy: -71.555 flat angles P-C4'-P energy: -48.872 tors. eta vs tors. theta energy: -93.736 Dist. restrs. and SS energy: 6.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1086.900455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.900455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.666675 (E_RNA) where: Base-Base interactions energy: -753.955 where: short stacking energy: -318.010 Base-Backbone interact. energy: -0.261 local terms energy: -338.450192 where: bonds (distance) C4'-P energy: -58.792 bonds (distance) P-C4' energy: -67.237 flat angles C4'-P-C4' energy: -63.134 flat angles P-C4'-P energy: -56.915 tors. eta vs tors. theta energy: -92.371 Dist. restrs. and SS energy: 5.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -966.627327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.627327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.060527 (E_RNA) where: Base-Base interactions energy: -665.977 where: short stacking energy: -284.450 Base-Backbone interact. energy: -0.639 local terms energy: -300.444595 where: bonds (distance) C4'-P energy: -56.581 bonds (distance) P-C4' energy: -55.952 flat angles C4'-P-C4' energy: -70.381 flat angles P-C4'-P energy: -39.786 tors. eta vs tors. theta energy: -77.744 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -943.461905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.461905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.286776 (E_RNA) where: Base-Base interactions energy: -649.214 where: short stacking energy: -290.840 Base-Backbone interact. energy: -0.342 local terms energy: -296.731449 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -63.795 flat angles C4'-P-C4' energy: -59.505 flat angles P-C4'-P energy: -43.487 tors. eta vs tors. theta energy: -90.671 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -951.001230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.001230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.222539 (E_RNA) where: Base-Base interactions energy: -638.435 where: short stacking energy: -280.682 Base-Backbone interact. energy: 0.966 local terms energy: -315.753439 where: bonds (distance) C4'-P energy: -63.590 bonds (distance) P-C4' energy: -61.035 flat angles C4'-P-C4' energy: -62.610 flat angles P-C4'-P energy: -41.754 tors. eta vs tors. theta energy: -86.764 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -877.190495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.190495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.240694 (E_RNA) where: Base-Base interactions energy: -592.131 where: short stacking energy: -244.539 Base-Backbone interact. energy: -1.371 local terms energy: -289.738649 where: bonds (distance) C4'-P energy: -50.272 bonds (distance) P-C4' energy: -65.132 flat angles C4'-P-C4' energy: -70.365 flat angles P-C4'-P energy: -36.976 tors. eta vs tors. theta energy: -66.994 Dist. restrs. and SS energy: 6.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -804.457658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.457658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.953971 (E_RNA) where: Base-Base interactions energy: -554.094 where: short stacking energy: -236.420 Base-Backbone interact. energy: -1.421 local terms energy: -250.439417 where: bonds (distance) C4'-P energy: -51.470 bonds (distance) P-C4' energy: -58.198 flat angles C4'-P-C4' energy: -56.060 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -56.225 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -730.222050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.222050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.502840 (E_RNA) where: Base-Base interactions energy: -498.122 where: short stacking energy: -215.728 Base-Backbone interact. energy: -0.605 local terms energy: -237.775934 where: bonds (distance) C4'-P energy: -50.638 bonds (distance) P-C4' energy: -50.303 flat angles C4'-P-C4' energy: -56.939 flat angles P-C4'-P energy: -40.491 tors. eta vs tors. theta energy: -39.405 Dist. restrs. and SS energy: 6.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -697.452165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.452165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.622851 (E_RNA) where: Base-Base interactions energy: -463.543 where: short stacking energy: -191.917 Base-Backbone interact. energy: 0.038 local terms energy: -240.118308 where: bonds (distance) C4'-P energy: -50.311 bonds (distance) P-C4' energy: -52.962 flat angles C4'-P-C4' energy: -53.204 flat angles P-C4'-P energy: -35.421 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 6.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1138.736827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.736827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.689869 (E_RNA) where: Base-Base interactions energy: -796.895 where: short stacking energy: -316.649 Base-Backbone interact. energy: -1.058 local terms energy: -347.736568 where: bonds (distance) C4'-P energy: -69.075 bonds (distance) P-C4' energy: -61.665 flat angles C4'-P-C4' energy: -74.238 flat angles P-C4'-P energy: -50.585 tors. eta vs tors. theta energy: -92.174 Dist. restrs. and SS energy: 6.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1129.024575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.024575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.693203 (E_RNA) where: Base-Base interactions energy: -787.924 where: short stacking energy: -330.319 Base-Backbone interact. energy: -2.659 local terms energy: -340.110225 where: bonds (distance) C4'-P energy: -55.887 bonds (distance) P-C4' energy: -64.876 flat angles C4'-P-C4' energy: -79.788 flat angles P-C4'-P energy: -44.727 tors. eta vs tors. theta energy: -94.832 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1087.208861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.208861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.329943 (E_RNA) where: Base-Base interactions energy: -752.027 where: short stacking energy: -324.638 Base-Backbone interact. energy: -0.671 local terms energy: -340.631625 where: bonds (distance) C4'-P energy: -57.167 bonds (distance) P-C4' energy: -61.567 flat angles C4'-P-C4' energy: -72.221 flat angles P-C4'-P energy: -50.715 tors. eta vs tors. theta energy: -98.961 Dist. restrs. and SS energy: 6.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -968.625771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.625771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.321162 (E_RNA) where: Base-Base interactions energy: -658.937 where: short stacking energy: -270.898 Base-Backbone interact. energy: -2.307 local terms energy: -308.077059 where: bonds (distance) C4'-P energy: -61.048 bonds (distance) P-C4' energy: -62.201 flat angles C4'-P-C4' energy: -66.793 flat angles P-C4'-P energy: -38.681 tors. eta vs tors. theta energy: -79.354 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -989.392373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.392373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.596453 (E_RNA) where: Base-Base interactions energy: -678.030 where: short stacking energy: -279.071 Base-Backbone interact. energy: 0.765 local terms energy: -314.331563 where: bonds (distance) C4'-P energy: -61.014 bonds (distance) P-C4' energy: -67.204 flat angles C4'-P-C4' energy: -64.855 flat angles P-C4'-P energy: -38.741 tors. eta vs tors. theta energy: -82.517 Dist. restrs. and SS energy: 2.204 (S_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: 256 Temperature: 1.150000 Total energy: -950.709352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.709352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.826185 (E_RNA) where: Base-Base interactions energy: -644.646 where: short stacking energy: -281.876 Base-Backbone interact. energy: -1.218 local terms energy: -306.962658 where: bonds (distance) C4'-P energy: -59.782 bonds (distance) P-C4' energy: -58.286 flat angles C4'-P-C4' energy: -71.328 flat angles P-C4'-P energy: -38.711 tors. eta vs tors. theta energy: -78.855 Dist. restrs. and SS energy: 2.117 (S_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: 256 Temperature: 1.200000 Total energy: -858.113847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.113847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.676105 (E_RNA) where: Base-Base interactions energy: -583.735 where: short stacking energy: -244.068 Base-Backbone interact. energy: -0.461 local terms energy: -274.480275 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -67.767 flat angles C4'-P-C4' energy: -64.579 flat angles P-C4'-P energy: -31.983 tors. eta vs tors. theta energy: -63.351 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -840.893451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.893451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.697071 (E_RNA) where: Base-Base interactions energy: -571.821 where: short stacking energy: -234.543 Base-Backbone interact. energy: 2.817 local terms energy: -277.693764 where: bonds (distance) C4'-P energy: -54.287 bonds (distance) P-C4' energy: -60.806 flat angles C4'-P-C4' energy: -61.543 flat angles P-C4'-P energy: -36.436 tors. eta vs tors. theta energy: -64.622 Dist. restrs. and SS energy: 5.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -732.050759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.050759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.379143 (E_RNA) where: Base-Base interactions energy: -502.978 where: short stacking energy: -206.705 Base-Backbone interact. energy: -0.982 local terms energy: -233.418985 where: bonds (distance) C4'-P energy: -51.410 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -57.419 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 5.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -723.670153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.670153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.911862 (E_RNA) where: Base-Base interactions energy: -492.675 where: short stacking energy: -209.280 Base-Backbone interact. energy: -2.655 local terms energy: -234.581954 where: bonds (distance) C4'-P energy: -35.488 bonds (distance) P-C4' energy: -60.516 flat angles C4'-P-C4' energy: -52.969 flat angles P-C4'-P energy: -35.824 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 6.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1164.014651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.014651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.504409 (E_RNA) where: Base-Base interactions energy: -818.421 where: short stacking energy: -326.394 Base-Backbone interact. energy: -1.601 local terms energy: -349.482070 where: bonds (distance) C4'-P energy: -62.372 bonds (distance) P-C4' energy: -69.494 flat angles C4'-P-C4' energy: -75.282 flat angles P-C4'-P energy: -51.696 tors. eta vs tors. theta energy: -90.638 Dist. restrs. and SS energy: 5.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1114.723196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.723196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.227310 (E_RNA) where: Base-Base interactions energy: -781.678 where: short stacking energy: -326.395 Base-Backbone interact. energy: 0.295 local terms energy: -334.844405 where: bonds (distance) C4'-P energy: -55.287 bonds (distance) P-C4' energy: -57.925 flat angles C4'-P-C4' energy: -75.106 flat angles P-C4'-P energy: -48.982 tors. eta vs tors. theta energy: -97.546 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1060.966694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.966694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.533227 (E_RNA) where: Base-Base interactions energy: -730.718 where: short stacking energy: -297.833 Base-Backbone interact. energy: -0.912 local terms energy: -334.903354 where: bonds (distance) C4'-P energy: -60.183 bonds (distance) P-C4' energy: -70.511 flat angles C4'-P-C4' energy: -70.728 flat angles P-C4'-P energy: -36.740 tors. eta vs tors. theta energy: -96.741 Dist. restrs. and SS energy: 5.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -987.226030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.226030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.778796 (E_RNA) where: Base-Base interactions energy: -666.431 where: short stacking energy: -292.063 Base-Backbone interact. energy: -0.472 local terms energy: -322.875978 where: bonds (distance) C4'-P energy: -58.588 bonds (distance) P-C4' energy: -56.712 flat angles C4'-P-C4' energy: -72.219 flat angles P-C4'-P energy: -47.660 tors. eta vs tors. theta energy: -87.697 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -924.893713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.893713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.234483 (E_RNA) where: Base-Base interactions energy: -632.325 where: short stacking energy: -268.542 Base-Backbone interact. energy: -1.371 local terms energy: -291.538208 where: bonds (distance) C4'-P energy: -49.618 bonds (distance) P-C4' energy: -61.574 flat angles C4'-P-C4' energy: -67.481 flat angles P-C4'-P energy: -39.663 tors. eta vs tors. theta energy: -73.201 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -848.285819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.285819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.344167 (E_RNA) where: Base-Base interactions energy: -565.920 where: short stacking energy: -248.714 Base-Backbone interact. energy: -0.985 local terms energy: -282.439299 where: bonds (distance) C4'-P energy: -47.515 bonds (distance) P-C4' energy: -62.608 flat angles C4'-P-C4' energy: -62.591 flat angles P-C4'-P energy: -43.138 tors. eta vs tors. theta energy: -66.588 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -903.692578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.692578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.088458 (E_RNA) where: Base-Base interactions energy: -614.329 where: short stacking energy: -269.163 Base-Backbone interact. energy: -1.271 local terms energy: -290.488312 where: bonds (distance) C4'-P energy: -55.942 bonds (distance) P-C4' energy: -48.557 flat angles C4'-P-C4' energy: -56.964 flat angles P-C4'-P energy: -45.685 tors. eta vs tors. theta energy: -83.341 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -799.342670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.342670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.808913 (E_RNA) where: Base-Base interactions energy: -548.496 where: short stacking energy: -235.138 Base-Backbone interact. energy: -2.184 local terms energy: -250.128670 where: bonds (distance) C4'-P energy: -48.367 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -62.716 flat angles P-C4'-P energy: -36.028 tors. eta vs tors. theta energy: -60.396 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -830.937831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.937831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.316895 (E_RNA) where: Base-Base interactions energy: -581.584 where: short stacking energy: -236.102 Base-Backbone interact. energy: -1.046 local terms energy: -257.687085 where: bonds (distance) C4'-P energy: -62.468 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -50.631 flat angles P-C4'-P energy: -44.067 tors. eta vs tors. theta energy: -61.229 Dist. restrs. and SS energy: 9.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -719.320183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.320183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.211769 (E_RNA) where: Base-Base interactions energy: -458.695 where: short stacking energy: -183.495 Base-Backbone interact. energy: -1.752 local terms energy: -262.764738 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -58.938 flat angles C4'-P-C4' energy: -67.384 flat angles P-C4'-P energy: -40.441 tors. eta vs tors. theta energy: -51.724 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1139.664775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.664775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.052202 (E_RNA) where: Base-Base interactions energy: -813.244 where: short stacking energy: -320.734 Base-Backbone interact. energy: -0.780 local terms energy: -332.028302 where: bonds (distance) C4'-P energy: -61.092 bonds (distance) P-C4' energy: -65.985 flat angles C4'-P-C4' energy: -65.619 flat angles P-C4'-P energy: -46.752 tors. eta vs tors. theta energy: -92.581 Dist. restrs. and SS energy: 6.387 (S_DIST_RNA) chem. 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: -1120.474662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.474662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.621268 (E_RNA) where: Base-Base interactions energy: -790.930 where: short stacking energy: -324.782 Base-Backbone interact. energy: -1.346 local terms energy: -330.344906 where: bonds (distance) C4'-P energy: -61.203 bonds (distance) P-C4' energy: -55.912 flat angles C4'-P-C4' energy: -72.533 flat angles P-C4'-P energy: -49.018 tors. eta vs tors. theta energy: -91.678 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1078.927840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.927840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.534553 (E_RNA) where: Base-Base interactions energy: -750.254 where: short stacking energy: -315.530 Base-Backbone interact. energy: -1.518 local terms energy: -333.762112 where: bonds (distance) C4'-P energy: -53.838 bonds (distance) P-C4' energy: -63.973 flat angles C4'-P-C4' energy: -72.050 flat angles P-C4'-P energy: -49.017 tors. eta vs tors. theta energy: -94.883 Dist. restrs. and SS energy: 6.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1006.247810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.247810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.439676 (E_RNA) where: Base-Base interactions energy: -700.358 where: short stacking energy: -297.138 Base-Backbone interact. energy: -0.966 local terms energy: -306.115721 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -58.533 flat angles C4'-P-C4' energy: -71.420 flat angles P-C4'-P energy: -47.920 tors. eta vs tors. theta energy: -82.088 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -949.836684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.836684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.172022 (E_RNA) where: Base-Base interactions energy: -662.059 where: short stacking energy: -289.400 Base-Backbone interact. energy: 0.061 local terms energy: -288.173798 where: bonds (distance) C4'-P energy: -53.641 bonds (distance) P-C4' energy: -54.321 flat angles C4'-P-C4' energy: -60.611 flat angles P-C4'-P energy: -44.089 tors. eta vs tors. theta energy: -75.512 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -890.524763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.524763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.391223 (E_RNA) where: Base-Base interactions energy: -583.070 where: short stacking energy: -262.968 Base-Backbone interact. energy: -0.396 local terms energy: -307.925541 where: bonds (distance) C4'-P energy: -57.032 bonds (distance) P-C4' energy: -57.577 flat angles C4'-P-C4' energy: -70.841 flat angles P-C4'-P energy: -50.836 tors. eta vs tors. theta energy: -71.640 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -898.307245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.307245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.847380 (E_RNA) where: Base-Base interactions energy: -613.572 where: short stacking energy: -266.249 Base-Backbone interact. energy: 3.812 local terms energy: -291.087284 where: bonds (distance) C4'-P energy: -55.970 bonds (distance) P-C4' energy: -52.284 flat angles C4'-P-C4' energy: -72.303 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -76.582 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -767.072675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.072675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.169263 (E_RNA) where: Base-Base interactions energy: -503.386 where: short stacking energy: -195.563 Base-Backbone interact. energy: -0.361 local terms energy: -267.422131 where: bonds (distance) C4'-P energy: -59.329 bonds (distance) P-C4' energy: -59.918 flat angles C4'-P-C4' energy: -51.910 flat angles P-C4'-P energy: -52.050 tors. eta vs tors. theta energy: -44.216 Dist. restrs. and SS energy: 4.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -816.271224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.271224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.204734 (E_RNA) where: Base-Base interactions energy: -563.608 where: short stacking energy: -222.031 Base-Backbone interact. energy: -0.941 local terms energy: -259.655846 where: bonds (distance) C4'-P energy: -51.347 bonds (distance) P-C4' energy: -50.990 flat angles C4'-P-C4' energy: -64.573 flat angles P-C4'-P energy: -35.998 tors. eta vs tors. theta energy: -56.747 Dist. restrs. and SS energy: 7.934 (S_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: 258 Temperature: 1.350000 Total energy: -767.682923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.682923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.762180 (E_RNA) where: Base-Base interactions energy: -504.522 where: short stacking energy: -206.322 Base-Backbone interact. energy: -1.641 local terms energy: -264.598770 where: bonds (distance) C4'-P energy: -46.781 bonds (distance) P-C4' energy: -56.330 flat angles C4'-P-C4' energy: -70.136 flat angles P-C4'-P energy: -35.678 tors. eta vs tors. theta energy: -55.674 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1139.859724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.859724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.255851 (E_RNA) where: Base-Base interactions energy: -797.211 where: short stacking energy: -311.973 Base-Backbone interact. energy: -3.494 local terms energy: -345.551496 where: bonds (distance) C4'-P energy: -55.980 bonds (distance) P-C4' energy: -72.301 flat angles C4'-P-C4' energy: -72.208 flat angles P-C4'-P energy: -48.672 tors. eta vs tors. theta energy: -96.391 Dist. restrs. and SS energy: 6.396 (S_DIST_RNA) chem. 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: -1116.344373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.344373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.094284 (E_RNA) where: Base-Base interactions energy: -779.353 where: short stacking energy: -321.513 Base-Backbone interact. energy: -2.212 local terms energy: -336.528581 where: bonds (distance) C4'-P energy: -54.458 bonds (distance) P-C4' energy: -58.719 flat angles C4'-P-C4' energy: -71.163 flat angles P-C4'-P energy: -56.236 tors. eta vs tors. theta energy: -95.952 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1054.452684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.452684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.278291 (E_RNA) where: Base-Base interactions energy: -741.641 where: short stacking energy: -305.977 Base-Backbone interact. energy: 0.163 local terms energy: -319.800149 where: bonds (distance) C4'-P energy: -55.836 bonds (distance) P-C4' energy: -61.177 flat angles C4'-P-C4' energy: -71.927 flat angles P-C4'-P energy: -41.095 tors. eta vs tors. theta energy: -89.765 Dist. restrs. and SS energy: 6.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -968.705256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.705256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.275118 (E_RNA) where: Base-Base interactions energy: -655.223 where: short stacking energy: -269.914 Base-Backbone interact. energy: -1.942 local terms energy: -314.109767 where: bonds (distance) C4'-P energy: -57.146 bonds (distance) P-C4' energy: -66.496 flat angles C4'-P-C4' energy: -68.424 flat angles P-C4'-P energy: -45.810 tors. eta vs tors. theta energy: -76.234 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -928.752689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.752689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.683170 (E_RNA) where: Base-Base interactions energy: -636.785 where: short stacking energy: -273.470 Base-Backbone interact. energy: -0.576 local terms energy: -293.322470 where: bonds (distance) C4'-P energy: -61.444 bonds (distance) P-C4' energy: -60.311 flat angles C4'-P-C4' energy: -68.986 flat angles P-C4'-P energy: -35.092 tors. eta vs tors. theta energy: -67.489 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -864.741235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.741235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.823601 (E_RNA) where: Base-Base interactions energy: -585.036 where: short stacking energy: -246.933 Base-Backbone interact. energy: -0.558 local terms energy: -281.230173 where: bonds (distance) C4'-P energy: -48.067 bonds (distance) P-C4' energy: -60.737 flat angles C4'-P-C4' energy: -61.929 flat angles P-C4'-P energy: -46.536 tors. eta vs tors. theta energy: -63.961 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -886.140343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.140343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.989519 (E_RNA) where: Base-Base interactions energy: -600.156 where: short stacking energy: -254.498 Base-Backbone interact. energy: -1.573 local terms energy: -286.260451 where: bonds (distance) C4'-P energy: -60.239 bonds (distance) P-C4' energy: -59.912 flat angles C4'-P-C4' energy: -56.072 flat angles P-C4'-P energy: -42.313 tors. eta vs tors. theta energy: -67.724 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -807.639807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.639807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.612546 (E_RNA) where: Base-Base interactions energy: -540.776 where: short stacking energy: -237.122 Base-Backbone interact. energy: -1.499 local terms energy: -268.336862 where: bonds (distance) C4'-P energy: -55.326 bonds (distance) P-C4' energy: -65.654 flat angles C4'-P-C4' energy: -60.311 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -59.976 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -816.835231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.835231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.806327 (E_RNA) where: Base-Base interactions energy: -564.776 where: short stacking energy: -243.304 Base-Backbone interact. energy: 2.721 local terms energy: -261.751560 where: bonds (distance) C4'-P energy: -54.368 bonds (distance) P-C4' energy: -47.678 flat angles C4'-P-C4' energy: -60.402 flat angles P-C4'-P energy: -37.083 tors. eta vs tors. theta energy: -62.220 Dist. restrs. and SS energy: 6.971 (S_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: 259 Temperature: 1.350000 Total energy: -744.868243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.868243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.374005 (E_RNA) where: Base-Base interactions energy: -521.559 where: short stacking energy: -220.064 Base-Backbone interact. energy: 0.307 local terms energy: -231.121748 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -47.137 flat angles C4'-P-C4' energy: -58.023 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 7.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1156.780814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.780814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.042118 (E_RNA) where: Base-Base interactions energy: -802.948 where: short stacking energy: -320.606 Base-Backbone interact. energy: -4.556 local terms energy: -350.537924 where: bonds (distance) C4'-P energy: -63.382 bonds (distance) P-C4' energy: -62.166 flat angles C4'-P-C4' energy: -77.994 flat angles P-C4'-P energy: -54.796 tors. eta vs tors. theta energy: -92.200 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1134.094514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.094514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.787895 (E_RNA) where: Base-Base interactions energy: -787.853 where: short stacking energy: -322.199 Base-Backbone interact. energy: -2.276 local terms energy: -350.658480 where: bonds (distance) C4'-P energy: -63.419 bonds (distance) P-C4' energy: -71.380 flat angles C4'-P-C4' energy: -76.273 flat angles P-C4'-P energy: -46.188 tors. eta vs tors. theta energy: -93.398 Dist. restrs. and SS energy: 6.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1053.761109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.761109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.366459 (E_RNA) where: Base-Base interactions energy: -711.492 where: short stacking energy: -297.212 Base-Backbone interact. energy: 1.209 local terms energy: -350.083020 where: bonds (distance) C4'-P energy: -68.267 bonds (distance) P-C4' energy: -66.672 flat angles C4'-P-C4' energy: -67.752 flat angles P-C4'-P energy: -51.919 tors. eta vs tors. theta energy: -95.472 Dist. restrs. and SS energy: 6.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -996.638737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.638737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.245117 (E_RNA) where: Base-Base interactions energy: -665.416 where: short stacking energy: -305.298 Base-Backbone interact. energy: -1.553 local terms energy: -330.275667 where: bonds (distance) C4'-P energy: -59.360 bonds (distance) P-C4' energy: -63.985 flat angles C4'-P-C4' energy: -77.434 flat angles P-C4'-P energy: -48.740 tors. eta vs tors. theta energy: -80.756 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -973.726193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.726193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.861417 (E_RNA) where: Base-Base interactions energy: -680.390 where: short stacking energy: -285.490 Base-Backbone interact. energy: -1.278 local terms energy: -293.193137 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -57.085 flat angles C4'-P-C4' energy: -75.380 flat angles P-C4'-P energy: -45.908 tors. eta vs tors. theta energy: -79.607 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -906.853014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.853014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.093076 (E_RNA) where: Base-Base interactions energy: -597.877 where: short stacking energy: -275.590 Base-Backbone interact. energy: -0.546 local terms energy: -310.670005 where: bonds (distance) C4'-P energy: -52.449 bonds (distance) P-C4' energy: -56.924 flat angles C4'-P-C4' energy: -73.068 flat angles P-C4'-P energy: -37.684 tors. eta vs tors. theta energy: -90.546 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -922.589541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.589541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.546129 (E_RNA) where: Base-Base interactions energy: -628.291 where: short stacking energy: -267.244 Base-Backbone interact. energy: -0.029 local terms energy: -297.225996 where: bonds (distance) C4'-P energy: -45.923 bonds (distance) P-C4' energy: -50.544 flat angles C4'-P-C4' energy: -74.121 flat angles P-C4'-P energy: -43.215 tors. eta vs tors. theta energy: -83.423 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -805.385550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.385550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.099208 (E_RNA) where: Base-Base interactions energy: -534.415 where: short stacking energy: -229.052 Base-Backbone interact. energy: 2.231 local terms energy: -275.915104 where: bonds (distance) C4'-P energy: -58.885 bonds (distance) P-C4' energy: -59.258 flat angles C4'-P-C4' energy: -63.569 flat angles P-C4'-P energy: -37.363 tors. eta vs tors. theta energy: -56.840 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -794.476056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.476056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.155259 (E_RNA) where: Base-Base interactions energy: -549.394 where: short stacking energy: -227.315 Base-Backbone interact. energy: -0.686 local terms energy: -253.075619 where: bonds (distance) C4'-P energy: -36.372 bonds (distance) P-C4' energy: -49.589 flat angles C4'-P-C4' energy: -70.551 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -63.542 Dist. restrs. and SS energy: 8.679 (S_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: 260 Temperature: 1.350000 Total energy: -813.112812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.112812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.055343 (E_RNA) where: Base-Base interactions energy: -531.494 where: short stacking energy: -236.901 Base-Backbone interact. energy: -2.632 local terms energy: -279.930066 where: bonds (distance) C4'-P energy: -55.847 bonds (distance) P-C4' energy: -54.143 flat angles C4'-P-C4' energy: -61.993 flat angles P-C4'-P energy: -45.209 tors. eta vs tors. theta energy: -62.738 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1132.598480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.598480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.172230 (E_RNA) where: Base-Base interactions energy: -778.355 where: short stacking energy: -322.379 Base-Backbone interact. energy: -2.363 local terms energy: -353.454566 where: bonds (distance) C4'-P energy: -69.842 bonds (distance) P-C4' energy: -68.734 flat angles C4'-P-C4' energy: -72.482 flat angles P-C4'-P energy: -52.054 tors. eta vs tors. theta energy: -90.342 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1103.916984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.916984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.072186 (E_RNA) where: Base-Base interactions energy: -775.425 where: short stacking energy: -300.226 Base-Backbone interact. energy: -2.010 local terms energy: -332.636937 where: bonds (distance) C4'-P energy: -65.723 bonds (distance) P-C4' energy: -54.980 flat angles C4'-P-C4' energy: -72.438 flat angles P-C4'-P energy: -46.725 tors. eta vs tors. theta energy: -92.770 Dist. restrs. and SS energy: 6.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1038.829515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.829515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.171253 (E_RNA) where: Base-Base interactions energy: -725.877 where: short stacking energy: -327.193 Base-Backbone interact. energy: -0.306 local terms energy: -318.988521 where: bonds (distance) C4'-P energy: -53.968 bonds (distance) P-C4' energy: -53.161 flat angles C4'-P-C4' energy: -73.361 flat angles P-C4'-P energy: -43.025 tors. eta vs tors. theta energy: -95.473 Dist. restrs. and SS energy: 6.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1028.376350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.376350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.915693 (E_RNA) where: Base-Base interactions energy: -709.592 where: short stacking energy: -274.210 Base-Backbone interact. energy: 0.276 local terms energy: -319.599875 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -67.001 flat angles C4'-P-C4' energy: -72.249 flat angles P-C4'-P energy: -49.584 tors. eta vs tors. theta energy: -86.369 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -965.434550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.434550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.310395 (E_RNA) where: Base-Base interactions energy: -668.073 where: short stacking energy: -290.060 Base-Backbone interact. energy: -1.336 local terms energy: -296.900839 where: bonds (distance) C4'-P energy: -55.247 bonds (distance) P-C4' energy: -53.347 flat angles C4'-P-C4' energy: -68.443 flat angles P-C4'-P energy: -44.417 tors. eta vs tors. theta energy: -75.448 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -921.115641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.115641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.047068 (E_RNA) where: Base-Base interactions energy: -629.352 where: short stacking energy: -260.846 Base-Backbone interact. energy: -1.695 local terms energy: -292.000110 where: bonds (distance) C4'-P energy: -51.924 bonds (distance) P-C4' energy: -55.876 flat angles C4'-P-C4' energy: -69.187 flat angles P-C4'-P energy: -39.578 tors. eta vs tors. theta energy: -75.435 Dist. restrs. and SS energy: 1.931 (S_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: 261 Temperature: 1.200000 Total energy: -901.899285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.899285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.982075 (E_RNA) where: Base-Base interactions energy: -610.454 where: short stacking energy: -260.965 Base-Backbone interact. energy: -1.152 local terms energy: -291.376288 where: bonds (distance) C4'-P energy: -58.399 bonds (distance) P-C4' energy: -49.604 flat angles C4'-P-C4' energy: -65.489 flat angles P-C4'-P energy: -45.030 tors. eta vs tors. theta energy: -72.855 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -813.533496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.533496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.340815 (E_RNA) where: Base-Base interactions energy: -561.435 where: short stacking energy: -238.724 Base-Backbone interact. energy: 0.823 local terms energy: -255.729368 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -53.788 flat angles C4'-P-C4' energy: -58.380 flat angles P-C4'-P energy: -34.754 tors. eta vs tors. theta energy: -61.250 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. 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: -749.534557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.534557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.162697 (E_RNA) where: Base-Base interactions energy: -501.989 where: short stacking energy: -210.292 Base-Backbone interact. energy: -0.749 local terms energy: -247.425383 where: bonds (distance) C4'-P energy: -55.037 bonds (distance) P-C4' energy: -50.763 flat angles C4'-P-C4' energy: -50.269 flat angles P-C4'-P energy: -35.434 tors. eta vs tors. theta energy: -55.921 Dist. restrs. and SS energy: 0.628 (S_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: 261 Temperature: 1.350000 Total energy: -798.451465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.451465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.050006 (E_RNA) where: Base-Base interactions energy: -548.344 where: short stacking energy: -233.863 Base-Backbone interact. energy: -0.670 local terms energy: -252.035510 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -55.771 flat angles C4'-P-C4' energy: -67.244 flat angles P-C4'-P energy: -34.156 tors. eta vs tors. theta energy: -57.443 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1143.674274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.674274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.266995 (E_RNA) where: Base-Base interactions energy: -813.650 where: short stacking energy: -333.005 Base-Backbone interact. energy: -0.681 local terms energy: -330.935749 where: bonds (distance) C4'-P energy: -62.344 bonds (distance) P-C4' energy: -60.180 flat angles C4'-P-C4' energy: -66.426 flat angles P-C4'-P energy: -42.602 tors. eta vs tors. theta energy: -99.384 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1106.564878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.564878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.372683 (E_RNA) where: Base-Base interactions energy: -776.823 where: short stacking energy: -321.709 Base-Backbone interact. energy: -1.382 local terms energy: -336.168068 where: bonds (distance) C4'-P energy: -61.632 bonds (distance) P-C4' energy: -61.017 flat angles C4'-P-C4' energy: -71.430 flat angles P-C4'-P energy: -47.685 tors. eta vs tors. theta energy: -94.403 Dist. restrs. and SS energy: 7.808 (S_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: 262 Temperature: 1.000000 Total energy: -1087.261212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.261212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.608886 (E_RNA) where: Base-Base interactions energy: -763.853 where: short stacking energy: -293.020 Base-Backbone interact. energy: 1.078 local terms energy: -324.834094 where: bonds (distance) C4'-P energy: -63.034 bonds (distance) P-C4' energy: -64.396 flat angles C4'-P-C4' energy: -70.553 flat angles P-C4'-P energy: -43.868 tors. eta vs tors. theta energy: -82.983 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1038.306410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.306410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.046571 (E_RNA) where: Base-Base interactions energy: -716.621 where: short stacking energy: -313.162 Base-Backbone interact. energy: -1.178 local terms energy: -326.247559 where: bonds (distance) C4'-P energy: -60.416 bonds (distance) P-C4' energy: -57.841 flat angles C4'-P-C4' energy: -68.467 flat angles P-C4'-P energy: -43.105 tors. eta vs tors. theta energy: -96.418 Dist. restrs. and SS energy: 5.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -978.345379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.345379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.850226 (E_RNA) where: Base-Base interactions energy: -679.148 where: short stacking energy: -273.264 Base-Backbone interact. energy: -0.807 local terms energy: -298.894584 where: bonds (distance) C4'-P energy: -61.409 bonds (distance) P-C4' energy: -66.472 flat angles C4'-P-C4' energy: -60.721 flat angles P-C4'-P energy: -39.123 tors. eta vs tors. theta energy: -71.169 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -903.919374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.919374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.718235 (E_RNA) where: Base-Base interactions energy: -614.564 where: short stacking energy: -253.712 Base-Backbone interact. energy: -1.371 local terms energy: -289.783675 where: bonds (distance) C4'-P energy: -49.630 bonds (distance) P-C4' energy: -54.140 flat angles C4'-P-C4' energy: -70.009 flat angles P-C4'-P energy: -47.749 tors. eta vs tors. theta energy: -68.255 Dist. restrs. and SS energy: 1.799 (S_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: 262 Temperature: 1.200000 Total energy: -898.198487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.198487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.494732 (E_RNA) where: Base-Base interactions energy: -617.216 where: short stacking energy: -255.719 Base-Backbone interact. energy: -2.126 local terms energy: -279.152883 where: bonds (distance) C4'-P energy: -56.363 bonds (distance) P-C4' energy: -48.704 flat angles C4'-P-C4' energy: -62.580 flat angles P-C4'-P energy: -43.151 tors. eta vs tors. theta energy: -68.355 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -879.113442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.113442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.758863 (E_RNA) where: Base-Base interactions energy: -596.342 where: short stacking energy: -264.218 Base-Backbone interact. energy: 0.036 local terms energy: -286.452935 where: bonds (distance) C4'-P energy: -49.811 bonds (distance) P-C4' energy: -61.618 flat angles C4'-P-C4' energy: -62.424 flat angles P-C4'-P energy: -42.736 tors. eta vs tors. theta energy: -69.864 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -742.365452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.365452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.811562 (E_RNA) where: Base-Base interactions energy: -518.282 where: short stacking energy: -200.932 Base-Backbone interact. energy: -0.904 local terms energy: -229.624755 where: bonds (distance) C4'-P energy: -53.310 bonds (distance) P-C4' energy: -63.590 flat angles C4'-P-C4' energy: -43.891 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 6.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -785.472798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.472798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.529416 (E_RNA) where: Base-Base interactions energy: -538.196 where: short stacking energy: -222.255 Base-Backbone interact. energy: 0.528 local terms energy: -254.860965 where: bonds (distance) C4'-P energy: -49.867 bonds (distance) P-C4' energy: -48.848 flat angles C4'-P-C4' energy: -58.952 flat angles P-C4'-P energy: -40.698 tors. eta vs tors. theta energy: -56.497 Dist. restrs. and SS energy: 7.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1121.994760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.994760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.342114 (E_RNA) where: Base-Base interactions energy: -778.587 where: short stacking energy: -306.478 Base-Backbone interact. energy: 0.055 local terms energy: -344.810027 where: bonds (distance) C4'-P energy: -59.275 bonds (distance) P-C4' energy: -64.541 flat angles C4'-P-C4' energy: -73.069 flat angles P-C4'-P energy: -54.362 tors. eta vs tors. theta energy: -93.563 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1104.833240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.833240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.250872 (E_RNA) where: Base-Base interactions energy: -772.344 where: short stacking energy: -298.095 Base-Backbone interact. energy: -0.286 local terms energy: -338.621386 where: bonds (distance) C4'-P energy: -61.453 bonds (distance) P-C4' energy: -63.546 flat angles C4'-P-C4' energy: -72.618 flat angles P-C4'-P energy: -49.426 tors. eta vs tors. theta energy: -91.579 Dist. restrs. and SS energy: 6.418 (S_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: 263 Temperature: 1.000000 Total energy: -1057.052760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.052760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.406884 (E_RNA) where: Base-Base interactions energy: -734.568 where: short stacking energy: -297.005 Base-Backbone interact. energy: -1.197 local terms energy: -321.641489 where: bonds (distance) C4'-P energy: -60.630 bonds (distance) P-C4' energy: -58.743 flat angles C4'-P-C4' energy: -71.731 flat angles P-C4'-P energy: -50.281 tors. eta vs tors. theta energy: -80.258 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -998.171799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.171799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.440132 (E_RNA) where: Base-Base interactions energy: -680.155 where: short stacking energy: -286.308 Base-Backbone interact. energy: 2.824 local terms energy: -321.108689 where: bonds (distance) C4'-P energy: -56.395 bonds (distance) P-C4' energy: -65.676 flat angles C4'-P-C4' energy: -71.095 flat angles P-C4'-P energy: -53.360 tors. eta vs tors. theta energy: -74.582 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1021.200541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.200541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.662099 (E_RNA) where: Base-Base interactions energy: -719.335 where: short stacking energy: -295.096 Base-Backbone interact. energy: 0.538 local terms energy: -309.865048 where: bonds (distance) C4'-P energy: -48.432 bonds (distance) P-C4' energy: -54.064 flat angles C4'-P-C4' energy: -71.064 flat angles P-C4'-P energy: -47.489 tors. eta vs tors. theta energy: -88.816 Dist. restrs. and SS energy: 7.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -883.509959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.509959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.274993 (E_RNA) where: Base-Base interactions energy: -596.907 where: short stacking energy: -247.297 Base-Backbone interact. energy: 1.465 local terms energy: -289.832797 where: bonds (distance) C4'-P energy: -51.518 bonds (distance) P-C4' energy: -50.264 flat angles C4'-P-C4' energy: -70.102 flat angles P-C4'-P energy: -50.350 tors. eta vs tors. theta energy: -67.599 Dist. restrs. and SS energy: 1.765 (S_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: 263 Temperature: 1.200000 Total energy: -870.858844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.858844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.410307 (E_RNA) where: Base-Base interactions energy: -587.969 where: short stacking energy: -268.415 Base-Backbone interact. energy: -2.784 local terms energy: -280.657351 where: bonds (distance) C4'-P energy: -55.896 bonds (distance) P-C4' energy: -50.686 flat angles C4'-P-C4' energy: -65.111 flat angles P-C4'-P energy: -37.691 tors. eta vs tors. theta energy: -71.273 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -838.324119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.324119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.913598 (E_RNA) where: Base-Base interactions energy: -570.534 where: short stacking energy: -228.486 Base-Backbone interact. energy: -0.435 local terms energy: -267.944163 where: bonds (distance) C4'-P energy: -57.446 bonds (distance) P-C4' energy: -51.490 flat angles C4'-P-C4' energy: -60.097 flat angles P-C4'-P energy: -36.842 tors. eta vs tors. theta energy: -62.069 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -770.741063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.741063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.259070 (E_RNA) where: Base-Base interactions energy: -530.664 where: short stacking energy: -194.306 Base-Backbone interact. energy: -0.935 local terms energy: -242.660943 where: bonds (distance) C4'-P energy: -66.763 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -57.340 flat angles P-C4'-P energy: -38.314 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -803.418627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.418627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.267550 (E_RNA) where: Base-Base interactions energy: -551.979 where: short stacking energy: -228.244 Base-Backbone interact. energy: -0.664 local terms energy: -253.624010 where: bonds (distance) C4'-P energy: -58.324 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -58.370 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -56.594 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. 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: -1123.311124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.311124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.010114 (E_RNA) where: Base-Base interactions energy: -782.047 where: short stacking energy: -300.590 Base-Backbone interact. energy: -0.538 local terms energy: -342.425670 where: bonds (distance) C4'-P energy: -64.520 bonds (distance) P-C4' energy: -72.084 flat angles C4'-P-C4' energy: -67.713 flat angles P-C4'-P energy: -50.287 tors. eta vs tors. theta energy: -87.821 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1111.391715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.391715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.204485 (E_RNA) where: Base-Base interactions energy: -770.617 where: short stacking energy: -323.307 Base-Backbone interact. energy: -1.051 local terms energy: -344.536692 where: bonds (distance) C4'-P energy: -57.266 bonds (distance) P-C4' energy: -56.709 flat angles C4'-P-C4' energy: -75.629 flat angles P-C4'-P energy: -55.517 tors. eta vs tors. theta energy: -99.416 Dist. restrs. and SS energy: 4.813 (S_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: 264 Temperature: 1.000000 Total energy: -1096.800021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.800021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.233950 (E_RNA) where: Base-Base interactions energy: -762.910 where: short stacking energy: -317.880 Base-Backbone interact. energy: -0.527 local terms energy: -333.796930 where: bonds (distance) C4'-P energy: -58.593 bonds (distance) P-C4' energy: -57.452 flat angles C4'-P-C4' energy: -78.520 flat angles P-C4'-P energy: -46.848 tors. eta vs tors. theta energy: -92.383 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1011.158912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.158912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.522192 (E_RNA) where: Base-Base interactions energy: -689.318 where: short stacking energy: -286.883 Base-Backbone interact. energy: -0.411 local terms energy: -321.792665 where: bonds (distance) C4'-P energy: -65.391 bonds (distance) P-C4' energy: -63.023 flat angles C4'-P-C4' energy: -64.552 flat angles P-C4'-P energy: -46.256 tors. eta vs tors. theta energy: -82.571 Dist. restrs. and SS energy: 0.363 (S_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: -986.387731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.387731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.511848 (E_RNA) where: Base-Base interactions energy: -676.184 where: short stacking energy: -280.951 Base-Backbone interact. energy: -1.176 local terms energy: -315.152013 where: bonds (distance) C4'-P energy: -57.725 bonds (distance) P-C4' energy: -62.714 flat angles C4'-P-C4' energy: -58.401 flat angles P-C4'-P energy: -49.707 tors. eta vs tors. theta energy: -86.605 Dist. restrs. and SS energy: 6.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -909.821061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.821061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.744717 (E_RNA) where: Base-Base interactions energy: -609.140 where: short stacking energy: -273.350 Base-Backbone interact. energy: -0.315 local terms energy: -302.290353 where: bonds (distance) C4'-P energy: -59.706 bonds (distance) P-C4' energy: -59.454 flat angles C4'-P-C4' energy: -67.789 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -80.364 Dist. restrs. and SS energy: 1.924 (S_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: 264 Temperature: 1.200000 Total energy: -879.676195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.676195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.924326 (E_RNA) where: Base-Base interactions energy: -596.991 where: short stacking energy: -255.577 Base-Backbone interact. energy: -0.949 local terms energy: -281.984165 where: bonds (distance) C4'-P energy: -61.802 bonds (distance) P-C4' energy: -49.703 flat angles C4'-P-C4' energy: -65.895 flat angles P-C4'-P energy: -35.478 tors. eta vs tors. theta energy: -69.107 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -826.022884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.022884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.155330 (E_RNA) where: Base-Base interactions energy: -554.631 where: short stacking energy: -230.763 Base-Backbone interact. energy: -0.106 local terms energy: -272.418409 where: bonds (distance) C4'-P energy: -56.639 bonds (distance) P-C4' energy: -53.770 flat angles C4'-P-C4' energy: -53.508 flat angles P-C4'-P energy: -45.081 tors. eta vs tors. theta energy: -63.421 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -790.288710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.288710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.222811 (E_RNA) where: Base-Base interactions energy: -537.115 where: short stacking energy: -220.407 Base-Backbone interact. energy: 0.183 local terms energy: -255.291284 where: bonds (distance) C4'-P energy: -53.372 bonds (distance) P-C4' energy: -46.834 flat angles C4'-P-C4' energy: -59.312 flat angles P-C4'-P energy: -35.191 tors. eta vs tors. theta energy: -60.582 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -749.979850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.979850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.963967 (E_RNA) where: Base-Base interactions energy: -519.498 where: short stacking energy: -206.113 Base-Backbone interact. energy: -1.093 local terms energy: -231.372851 where: bonds (distance) C4'-P energy: -41.193 bonds (distance) P-C4' energy: -50.534 flat angles C4'-P-C4' energy: -49.689 flat angles P-C4'-P energy: -43.740 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. 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: -1156.111359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.111359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.876951 (E_RNA) where: Base-Base interactions energy: -812.300 where: short stacking energy: -310.062 Base-Backbone interact. energy: -1.910 local terms energy: -343.666995 where: bonds (distance) C4'-P energy: -66.883 bonds (distance) P-C4' energy: -60.806 flat angles C4'-P-C4' energy: -73.759 flat angles P-C4'-P energy: -49.015 tors. eta vs tors. theta energy: -93.204 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1089.943445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.943445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.170164 (E_RNA) where: Base-Base interactions energy: -764.292 where: short stacking energy: -307.844 Base-Backbone interact. energy: -0.384 local terms energy: -329.494480 where: bonds (distance) C4'-P energy: -52.543 bonds (distance) P-C4' energy: -60.516 flat angles C4'-P-C4' energy: -74.203 flat angles P-C4'-P energy: -46.275 tors. eta vs tors. theta energy: -95.958 Dist. restrs. and SS energy: 4.227 (S_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: 265 Temperature: 1.000000 Total energy: -1082.107969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.107969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.318059 (E_RNA) where: Base-Base interactions energy: -737.253 where: short stacking energy: -308.364 Base-Backbone interact. energy: -1.482 local terms energy: -343.583190 where: bonds (distance) C4'-P energy: -55.803 bonds (distance) P-C4' energy: -64.923 flat angles C4'-P-C4' energy: -75.028 flat angles P-C4'-P energy: -51.683 tors. eta vs tors. theta energy: -96.146 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1042.689531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.689531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.259377 (E_RNA) where: Base-Base interactions energy: -714.693 where: short stacking energy: -317.924 Base-Backbone interact. energy: -0.944 local terms energy: -332.622065 where: bonds (distance) C4'-P energy: -56.888 bonds (distance) P-C4' energy: -55.777 flat angles C4'-P-C4' energy: -70.575 flat angles P-C4'-P energy: -56.726 tors. eta vs tors. theta energy: -92.656 Dist. restrs. and SS energy: 5.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -966.953023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.953023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.251575 (E_RNA) where: Base-Base interactions energy: -663.270 where: short stacking energy: -286.666 Base-Backbone interact. energy: -2.069 local terms energy: -301.912551 where: bonds (distance) C4'-P energy: -53.480 bonds (distance) P-C4' energy: -59.481 flat angles C4'-P-C4' energy: -72.641 flat angles P-C4'-P energy: -43.972 tors. eta vs tors. theta energy: -72.339 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -937.206096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.206096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.683970 (E_RNA) where: Base-Base interactions energy: -643.384 where: short stacking energy: -259.006 Base-Backbone interact. energy: -0.317 local terms energy: -297.982322 where: bonds (distance) C4'-P energy: -45.376 bonds (distance) P-C4' energy: -60.426 flat angles C4'-P-C4' energy: -67.082 flat angles P-C4'-P energy: -45.998 tors. eta vs tors. theta energy: -79.101 Dist. restrs. and SS energy: 4.478 (S_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: 265 Temperature: 1.200000 Total energy: -896.701695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.701695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.072672 (E_RNA) where: Base-Base interactions energy: -614.400 where: short stacking energy: -248.385 Base-Backbone interact. energy: -0.874 local terms energy: -281.798625 where: bonds (distance) C4'-P energy: -64.269 bonds (distance) P-C4' energy: -61.680 flat angles C4'-P-C4' energy: -51.621 flat angles P-C4'-P energy: -42.050 tors. eta vs tors. theta energy: -62.179 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -857.495287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.495287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.851534 (E_RNA) where: Base-Base interactions energy: -550.971 where: short stacking energy: -241.803 Base-Backbone interact. energy: -1.518 local terms energy: -306.362799 where: bonds (distance) C4'-P energy: -52.312 bonds (distance) P-C4' energy: -70.241 flat angles C4'-P-C4' energy: -71.133 flat angles P-C4'-P energy: -45.997 tors. eta vs tors. theta energy: -66.680 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -779.367181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.367181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.377980 (E_RNA) where: Base-Base interactions energy: -534.023 where: short stacking energy: -214.495 Base-Backbone interact. energy: -1.833 local terms energy: -247.521520 where: bonds (distance) C4'-P energy: -49.249 bonds (distance) P-C4' energy: -51.832 flat angles C4'-P-C4' energy: -55.694 flat angles P-C4'-P energy: -35.361 tors. eta vs tors. theta energy: -55.386 Dist. restrs. and SS energy: 4.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -720.091655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.091655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.978458 (E_RNA) where: Base-Base interactions energy: -492.037 where: short stacking energy: -185.899 Base-Backbone interact. energy: -1.283 local terms energy: -227.657726 where: bonds (distance) C4'-P energy: -55.734 bonds (distance) P-C4' energy: -45.919 flat angles C4'-P-C4' energy: -61.295 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -37.248 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1132.923360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.923360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.603145 (E_RNA) where: Base-Base interactions energy: -795.098 where: short stacking energy: -316.724 Base-Backbone interact. energy: -0.970 local terms energy: -341.535779 where: bonds (distance) C4'-P energy: -59.892 bonds (distance) P-C4' energy: -68.808 flat angles C4'-P-C4' energy: -67.796 flat angles P-C4'-P energy: -50.620 tors. eta vs tors. theta energy: -94.419 Dist. restrs. and SS energy: 4.680 (S_DIST_RNA) chem. 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: -1135.662706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.662706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.149876 (E_RNA) where: Base-Base interactions energy: -799.584 where: short stacking energy: -312.675 Base-Backbone interact. energy: -1.811 local terms energy: -335.755158 where: bonds (distance) C4'-P energy: -63.040 bonds (distance) P-C4' energy: -65.165 flat angles C4'-P-C4' energy: -67.712 flat angles P-C4'-P energy: -46.728 tors. eta vs tors. theta energy: -93.110 Dist. restrs. and SS energy: 1.487 (S_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: 266 Temperature: 1.000000 Total energy: -1094.150894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.150894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.641477 (E_RNA) where: Base-Base interactions energy: -755.420 where: short stacking energy: -320.401 Base-Backbone interact. energy: -1.066 local terms energy: -338.155063 where: bonds (distance) C4'-P energy: -65.609 bonds (distance) P-C4' energy: -57.977 flat angles C4'-P-C4' energy: -64.793 flat angles P-C4'-P energy: -50.561 tors. eta vs tors. theta energy: -99.214 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1028.953252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.953252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.821543 (E_RNA) where: Base-Base interactions energy: -712.101 where: short stacking energy: -298.590 Base-Backbone interact. energy: -0.838 local terms energy: -321.882509 where: bonds (distance) C4'-P energy: -56.550 bonds (distance) P-C4' energy: -60.989 flat angles C4'-P-C4' energy: -67.841 flat angles P-C4'-P energy: -44.837 tors. eta vs tors. theta energy: -91.666 Dist. restrs. and SS energy: 5.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1010.507243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.507243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.267226 (E_RNA) where: Base-Base interactions energy: -695.632 where: short stacking energy: -286.777 Base-Backbone interact. energy: -2.894 local terms energy: -312.741388 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -64.473 flat angles C4'-P-C4' energy: -77.387 flat angles P-C4'-P energy: -40.579 tors. eta vs tors. theta energy: -81.977 Dist. restrs. and SS energy: 0.760 (S_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: 266 Temperature: 1.150000 Total energy: -918.379296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.379296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.829831 (E_RNA) where: Base-Base interactions energy: -630.257 where: short stacking energy: -268.689 Base-Backbone interact. energy: 0.198 local terms energy: -290.770674 where: bonds (distance) C4'-P energy: -63.013 bonds (distance) P-C4' energy: -53.222 flat angles C4'-P-C4' energy: -63.545 flat angles P-C4'-P energy: -44.160 tors. eta vs tors. theta energy: -66.831 Dist. restrs. and SS energy: 2.451 (S_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: 266 Temperature: 1.200000 Total energy: -884.604537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.604537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.732767 (E_RNA) where: Base-Base interactions energy: -599.859 where: short stacking energy: -257.773 Base-Backbone interact. energy: -0.147 local terms energy: -285.727582 where: bonds (distance) C4'-P energy: -53.978 bonds (distance) P-C4' energy: -59.620 flat angles C4'-P-C4' energy: -61.896 flat angles P-C4'-P energy: -41.282 tors. eta vs tors. theta energy: -68.952 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -815.100420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.100420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.814851 (E_RNA) where: Base-Base interactions energy: -552.383 where: short stacking energy: -233.348 Base-Backbone interact. energy: -2.910 local terms energy: -261.522218 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -53.394 flat angles C4'-P-C4' energy: -61.112 flat angles P-C4'-P energy: -41.089 tors. eta vs tors. theta energy: -61.155 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -796.890838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.890838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.349020 (E_RNA) where: Base-Base interactions energy: -541.578 where: short stacking energy: -214.814 Base-Backbone interact. energy: -0.398 local terms energy: -256.372555 where: bonds (distance) C4'-P energy: -55.250 bonds (distance) P-C4' energy: -49.564 flat angles C4'-P-C4' energy: -59.461 flat angles P-C4'-P energy: -41.274 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -705.768454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.768454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.819566 (E_RNA) where: Base-Base interactions energy: -468.391 where: short stacking energy: -186.880 Base-Backbone interact. energy: -1.155 local terms energy: -243.273595 where: bonds (distance) C4'-P energy: -55.010 bonds (distance) P-C4' energy: -56.912 flat angles C4'-P-C4' energy: -51.812 flat angles P-C4'-P energy: -34.573 tors. eta vs tors. theta energy: -44.966 Dist. restrs. and SS energy: 7.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1137.497031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.497031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.780186 (E_RNA) where: Base-Base interactions energy: -786.878 where: short stacking energy: -332.739 Base-Backbone interact. energy: -1.581 local terms energy: -352.321095 where: bonds (distance) C4'-P energy: -62.884 bonds (distance) P-C4' energy: -63.867 flat angles C4'-P-C4' energy: -78.101 flat angles P-C4'-P energy: -51.029 tors. eta vs tors. theta energy: -96.441 Dist. restrs. and SS energy: 3.283 (S_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: 267 Temperature: 0.950000 Total energy: -1105.037135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.037135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.446441 (E_RNA) where: Base-Base interactions energy: -762.047 where: short stacking energy: -322.039 Base-Backbone interact. energy: -1.552 local terms energy: -341.847884 where: bonds (distance) C4'-P energy: -66.432 bonds (distance) P-C4' energy: -54.964 flat angles C4'-P-C4' energy: -70.855 flat angles P-C4'-P energy: -52.753 tors. eta vs tors. theta energy: -96.843 Dist. restrs. and SS energy: 0.409 (S_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: 267 Temperature: 1.000000 Total energy: -1091.430105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.430105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.559305 (E_RNA) where: Base-Base interactions energy: -759.856 where: short stacking energy: -304.295 Base-Backbone interact. energy: -0.648 local terms energy: -333.054866 where: bonds (distance) C4'-P energy: -54.567 bonds (distance) P-C4' energy: -58.685 flat angles C4'-P-C4' energy: -75.428 flat angles P-C4'-P energy: -53.618 tors. eta vs tors. theta energy: -90.756 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1055.322718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.322718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.226096 (E_RNA) where: Base-Base interactions energy: -721.279 where: short stacking energy: -320.314 Base-Backbone interact. energy: -0.908 local terms energy: -340.039759 where: bonds (distance) C4'-P energy: -62.368 bonds (distance) P-C4' energy: -52.937 flat angles C4'-P-C4' energy: -77.447 flat angles P-C4'-P energy: -51.466 tors. eta vs tors. theta energy: -95.821 Dist. restrs. and SS energy: 6.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -985.620606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.620606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.086050 (E_RNA) where: Base-Base interactions energy: -670.634 where: short stacking energy: -288.821 Base-Backbone interact. energy: -1.063 local terms energy: -314.388683 where: bonds (distance) C4'-P energy: -53.452 bonds (distance) P-C4' energy: -64.971 flat angles C4'-P-C4' energy: -66.166 flat angles P-C4'-P energy: -40.463 tors. eta vs tors. theta energy: -89.337 Dist. restrs. and SS energy: 0.465 (S_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: 267 Temperature: 1.150000 Total energy: -910.543787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.543787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.018738 (E_RNA) where: Base-Base interactions energy: -624.645 where: short stacking energy: -253.250 Base-Backbone interact. energy: -0.553 local terms energy: -287.820105 where: bonds (distance) C4'-P energy: -60.011 bonds (distance) P-C4' energy: -56.872 flat angles C4'-P-C4' energy: -67.236 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -68.422 Dist. restrs. and SS energy: 2.475 (S_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: 267 Temperature: 1.200000 Total energy: -869.118664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.118664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.658836 (E_RNA) where: Base-Base interactions energy: -591.451 where: short stacking energy: -240.507 Base-Backbone interact. energy: -1.378 local terms energy: -276.829990 where: bonds (distance) C4'-P energy: -60.134 bonds (distance) P-C4' energy: -49.461 flat angles C4'-P-C4' energy: -64.662 flat angles P-C4'-P energy: -39.356 tors. eta vs tors. theta energy: -63.218 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -820.067624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.067624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.894594 (E_RNA) where: Base-Base interactions energy: -558.375 where: short stacking energy: -232.268 Base-Backbone interact. energy: 0.467 local terms energy: -263.986024 where: bonds (distance) C4'-P energy: -43.661 bonds (distance) P-C4' energy: -53.999 flat angles C4'-P-C4' energy: -62.269 flat angles P-C4'-P energy: -38.974 tors. eta vs tors. theta energy: -65.082 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -746.199858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.199858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.881637 (E_RNA) where: Base-Base interactions energy: -512.974 where: short stacking energy: -192.092 Base-Backbone interact. energy: -0.810 local terms energy: -234.097523 where: bonds (distance) C4'-P energy: -49.987 bonds (distance) P-C4' energy: -55.872 flat angles C4'-P-C4' energy: -60.130 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -732.290053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.290053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.784428 (E_RNA) where: Base-Base interactions energy: -484.480 where: short stacking energy: -200.610 Base-Backbone interact. energy: -0.404 local terms energy: -249.900251 where: bonds (distance) C4'-P energy: -49.892 bonds (distance) P-C4' energy: -61.932 flat angles C4'-P-C4' energy: -53.217 flat angles P-C4'-P energy: -43.184 tors. eta vs tors. theta energy: -41.675 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1138.126469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.126469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.100705 (E_RNA) where: Base-Base interactions energy: -785.272 where: short stacking energy: -302.641 Base-Backbone interact. energy: -1.367 local terms energy: -354.461167 where: bonds (distance) C4'-P energy: -70.958 bonds (distance) P-C4' energy: -68.083 flat angles C4'-P-C4' energy: -72.962 flat angles P-C4'-P energy: -53.803 tors. eta vs tors. theta energy: -88.655 Dist. restrs. and SS energy: 2.974 (S_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: 268 Temperature: 0.950000 Total energy: -1091.779246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.779246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.113730 (E_RNA) where: Base-Base interactions energy: -750.125 where: short stacking energy: -305.488 Base-Backbone interact. energy: -0.057 local terms energy: -341.932066 where: bonds (distance) C4'-P energy: -66.307 bonds (distance) P-C4' energy: -65.265 flat angles C4'-P-C4' energy: -72.863 flat angles P-C4'-P energy: -50.315 tors. eta vs tors. theta energy: -87.182 Dist. restrs. and SS energy: 0.334 (S_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: 268 Temperature: 1.000000 Total energy: -1120.673429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.673429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.475357 (E_RNA) where: Base-Base interactions energy: -788.957 where: short stacking energy: -325.311 Base-Backbone interact. energy: 1.150 local terms energy: -334.668806 where: bonds (distance) C4'-P energy: -53.080 bonds (distance) P-C4' energy: -66.650 flat angles C4'-P-C4' energy: -71.458 flat angles P-C4'-P energy: -47.017 tors. eta vs tors. theta energy: -96.464 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1043.938653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.938653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.308407 (E_RNA) where: Base-Base interactions energy: -711.640 where: short stacking energy: -323.479 Base-Backbone interact. energy: -0.450 local terms energy: -338.218184 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -63.764 flat angles C4'-P-C4' energy: -76.096 flat angles P-C4'-P energy: -55.707 tors. eta vs tors. theta energy: -99.429 Dist. restrs. and SS energy: 6.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -960.831903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.831903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.357206 (E_RNA) where: Base-Base interactions energy: -634.734 where: short stacking energy: -280.349 Base-Backbone interact. energy: -0.669 local terms energy: -326.953987 where: bonds (distance) C4'-P energy: -67.541 bonds (distance) P-C4' energy: -64.938 flat angles C4'-P-C4' energy: -59.704 flat angles P-C4'-P energy: -51.219 tors. eta vs tors. theta energy: -83.552 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -948.179384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.179384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.982832 (E_RNA) where: Base-Base interactions energy: -637.095 where: short stacking energy: -266.792 Base-Backbone interact. energy: -1.341 local terms energy: -310.547046 where: bonds (distance) C4'-P energy: -58.222 bonds (distance) P-C4' energy: -61.252 flat angles C4'-P-C4' energy: -70.268 flat angles P-C4'-P energy: -52.309 tors. eta vs tors. theta energy: -68.496 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -896.908785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.908785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.218158 (E_RNA) where: Base-Base interactions energy: -626.521 where: short stacking energy: -260.195 Base-Backbone interact. energy: -1.413 local terms energy: -269.284299 where: bonds (distance) C4'-P energy: -50.173 bonds (distance) P-C4' energy: -59.650 flat angles C4'-P-C4' energy: -62.306 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -68.314 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -838.028289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.028289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.291549 (E_RNA) where: Base-Base interactions energy: -567.094 where: short stacking energy: -235.180 Base-Backbone interact. energy: 0.560 local terms energy: -271.757613 where: bonds (distance) C4'-P energy: -59.236 bonds (distance) P-C4' energy: -55.233 flat angles C4'-P-C4' energy: -53.656 flat angles P-C4'-P energy: -43.214 tors. eta vs tors. theta energy: -60.419 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -782.606472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.606472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.687566 (E_RNA) where: Base-Base interactions energy: -524.847 where: short stacking energy: -216.097 Base-Backbone interact. energy: -3.133 local terms energy: -255.708140 where: bonds (distance) C4'-P energy: -52.115 bonds (distance) P-C4' energy: -51.793 flat angles C4'-P-C4' energy: -53.530 flat angles P-C4'-P energy: -43.761 tors. eta vs tors. theta energy: -54.509 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -739.369470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.369470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.674865 (E_RNA) where: Base-Base interactions energy: -519.924 where: short stacking energy: -195.313 Base-Backbone interact. energy: 2.725 local terms energy: -229.475240 where: bonds (distance) C4'-P energy: -50.800 bonds (distance) P-C4' energy: -45.712 flat angles C4'-P-C4' energy: -55.619 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -42.035 Dist. restrs. and SS energy: 7.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1127.204080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.204080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.350787 (E_RNA) where: Base-Base interactions energy: -772.927 where: short stacking energy: -313.982 Base-Backbone interact. energy: -0.685 local terms energy: -357.738327 where: bonds (distance) C4'-P energy: -71.247 bonds (distance) P-C4' energy: -63.091 flat angles C4'-P-C4' energy: -72.727 flat angles P-C4'-P energy: -54.123 tors. eta vs tors. theta energy: -96.551 Dist. restrs. and SS energy: 4.147 (S_DIST_RNA) chem. 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: -1128.813961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.813961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.623756 (E_RNA) where: Base-Base interactions energy: -778.444 where: short stacking energy: -306.607 Base-Backbone interact. energy: -0.653 local terms energy: -351.527126 where: bonds (distance) C4'-P energy: -65.530 bonds (distance) P-C4' energy: -70.841 flat angles C4'-P-C4' energy: -64.828 flat angles P-C4'-P energy: -51.329 tors. eta vs tors. theta energy: -99.000 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1066.184637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.184637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.774525 (E_RNA) where: Base-Base interactions energy: -744.647 where: short stacking energy: -294.947 Base-Backbone interact. energy: -0.674 local terms energy: -321.454135 where: bonds (distance) C4'-P energy: -55.466 bonds (distance) P-C4' energy: -59.230 flat angles C4'-P-C4' energy: -70.903 flat angles P-C4'-P energy: -51.446 tors. eta vs tors. theta energy: -84.410 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1034.866068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.866068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.015601 (E_RNA) where: Base-Base interactions energy: -714.019 where: short stacking energy: -286.964 Base-Backbone interact. energy: -0.137 local terms energy: -325.859452 where: bonds (distance) C4'-P energy: -62.365 bonds (distance) P-C4' energy: -63.812 flat angles C4'-P-C4' energy: -63.516 flat angles P-C4'-P energy: -50.863 tors. eta vs tors. theta energy: -85.304 Dist. restrs. and SS energy: 5.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -960.230792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.230792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.162356 (E_RNA) where: Base-Base interactions energy: -653.395 where: short stacking energy: -285.667 Base-Backbone interact. energy: -0.661 local terms energy: -308.106421 where: bonds (distance) C4'-P energy: -56.967 bonds (distance) P-C4' energy: -61.682 flat angles C4'-P-C4' energy: -66.337 flat angles P-C4'-P energy: -36.794 tors. eta vs tors. theta energy: -86.326 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -920.523585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.523585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.412821 (E_RNA) where: Base-Base interactions energy: -631.825 where: short stacking energy: -277.326 Base-Backbone interact. energy: 3.021 local terms energy: -292.608274 where: bonds (distance) C4'-P energy: -51.312 bonds (distance) P-C4' energy: -55.783 flat angles C4'-P-C4' energy: -68.741 flat angles P-C4'-P energy: -44.632 tors. eta vs tors. theta energy: -72.140 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -895.971369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.971369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.495794 (E_RNA) where: Base-Base interactions energy: -607.715 where: short stacking energy: -261.999 Base-Backbone interact. energy: -2.291 local terms energy: -287.490137 where: bonds (distance) C4'-P energy: -53.784 bonds (distance) P-C4' energy: -59.509 flat angles C4'-P-C4' energy: -63.749 flat angles P-C4'-P energy: -34.856 tors. eta vs tors. theta energy: -75.591 Dist. restrs. and SS energy: 1.524 (S_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: 269 Temperature: 1.250000 Total energy: -832.353945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.353945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.951475 (E_RNA) where: Base-Base interactions energy: -561.113 where: short stacking energy: -227.453 Base-Backbone interact. energy: -0.908 local terms energy: -270.930802 where: bonds (distance) C4'-P energy: -58.392 bonds (distance) P-C4' energy: -48.291 flat angles C4'-P-C4' energy: -60.024 flat angles P-C4'-P energy: -48.363 tors. eta vs tors. theta energy: -55.861 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -808.175996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.175996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.317869 (E_RNA) where: Base-Base interactions energy: -555.312 where: short stacking energy: -228.901 Base-Backbone interact. energy: -0.730 local terms energy: -252.276084 where: bonds (distance) C4'-P energy: -48.935 bonds (distance) P-C4' energy: -55.307 flat angles C4'-P-C4' energy: -51.790 flat angles P-C4'-P energy: -36.632 tors. eta vs tors. theta energy: -59.613 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -722.186307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.186307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.036228 (E_RNA) where: Base-Base interactions energy: -479.046 where: short stacking energy: -206.156 Base-Backbone interact. energy: -2.971 local terms energy: -243.018565 where: bonds (distance) C4'-P energy: -43.055 bonds (distance) P-C4' energy: -62.764 flat angles C4'-P-C4' energy: -57.214 flat angles P-C4'-P energy: -37.054 tors. eta vs tors. theta energy: -42.932 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1135.257759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.257759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.100204 (E_RNA) where: Base-Base interactions energy: -805.866 where: short stacking energy: -307.260 Base-Backbone interact. energy: -1.251 local terms energy: -331.982970 where: bonds (distance) C4'-P energy: -59.459 bonds (distance) P-C4' energy: -63.963 flat angles C4'-P-C4' energy: -73.684 flat angles P-C4'-P energy: -47.663 tors. eta vs tors. theta energy: -87.214 Dist. restrs. and SS energy: 3.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1128.193957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.193957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.525252 (E_RNA) where: Base-Base interactions energy: -808.751 where: short stacking energy: -341.980 Base-Backbone interact. energy: -1.549 local terms energy: -319.225328 where: bonds (distance) C4'-P energy: -50.340 bonds (distance) P-C4' energy: -47.560 flat angles C4'-P-C4' energy: -70.393 flat angles P-C4'-P energy: -55.521 tors. eta vs tors. theta energy: -95.411 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1067.415866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.415866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.904710 (E_RNA) where: Base-Base interactions energy: -727.595 where: short stacking energy: -326.662 Base-Backbone interact. energy: 1.114 local terms energy: -347.423419 where: bonds (distance) C4'-P energy: -65.424 bonds (distance) P-C4' energy: -63.416 flat angles C4'-P-C4' energy: -70.805 flat angles P-C4'-P energy: -50.295 tors. eta vs tors. theta energy: -97.483 Dist. restrs. and SS energy: 6.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1021.936692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.936692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.258166 (E_RNA) where: Base-Base interactions energy: -689.928 where: short stacking energy: -294.490 Base-Backbone interact. energy: -1.374 local terms energy: -330.955997 where: bonds (distance) C4'-P energy: -54.714 bonds (distance) P-C4' energy: -63.859 flat angles C4'-P-C4' energy: -69.970 flat angles P-C4'-P energy: -54.557 tors. eta vs tors. theta energy: -87.855 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -933.788186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.788186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.265857 (E_RNA) where: Base-Base interactions energy: -622.728 where: short stacking energy: -268.380 Base-Backbone interact. energy: 0.521 local terms energy: -313.059485 where: bonds (distance) C4'-P energy: -66.766 bonds (distance) P-C4' energy: -61.606 flat angles C4'-P-C4' energy: -68.630 flat angles P-C4'-P energy: -46.601 tors. eta vs tors. theta energy: -69.455 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -906.155696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.155696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.106953 (E_RNA) where: Base-Base interactions energy: -617.362 where: short stacking energy: -270.904 Base-Backbone interact. energy: -0.809 local terms energy: -288.936418 where: bonds (distance) C4'-P energy: -51.469 bonds (distance) P-C4' energy: -56.134 flat angles C4'-P-C4' energy: -59.433 flat angles P-C4'-P energy: -44.149 tors. eta vs tors. theta energy: -77.752 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -908.636680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.636680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.293494 (E_RNA) where: Base-Base interactions energy: -630.359 where: short stacking energy: -265.094 Base-Backbone interact. energy: -1.705 local terms energy: -277.229015 where: bonds (distance) C4'-P energy: -56.386 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -61.211 flat angles P-C4'-P energy: -33.959 tors. eta vs tors. theta energy: -85.188 Dist. restrs. and SS energy: 0.657 (S_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: 270 Temperature: 1.250000 Total energy: -833.336292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.336292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.746107 (E_RNA) where: Base-Base interactions energy: -600.373 where: short stacking energy: -242.897 Base-Backbone interact. energy: -0.726 local terms energy: -239.646605 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -56.483 flat angles C4'-P-C4' energy: -63.948 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -53.297 Dist. restrs. and SS energy: 7.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -854.827014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.827014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.355382 (E_RNA) where: Base-Base interactions energy: -590.210 where: short stacking energy: -239.201 Base-Backbone interact. energy: -0.385 local terms energy: -264.760195 where: bonds (distance) C4'-P energy: -57.007 bonds (distance) P-C4' energy: -56.004 flat angles C4'-P-C4' energy: -55.588 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -68.378 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -735.834798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.834798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.909615 (E_RNA) where: Base-Base interactions energy: -504.150 where: short stacking energy: -208.739 Base-Backbone interact. energy: -1.679 local terms energy: -232.080974 where: bonds (distance) C4'-P energy: -52.911 bonds (distance) P-C4' energy: -53.668 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -45.670 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1134.223501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.223501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.884364 (E_RNA) where: Base-Base interactions energy: -796.708 where: short stacking energy: -307.297 Base-Backbone interact. energy: -1.477 local terms energy: -340.698883 where: bonds (distance) C4'-P energy: -61.722 bonds (distance) P-C4' energy: -62.580 flat angles C4'-P-C4' energy: -72.916 flat angles P-C4'-P energy: -54.939 tors. eta vs tors. theta energy: -88.541 Dist. restrs. and SS energy: 4.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1117.262983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.262983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.443621 (E_RNA) where: Base-Base interactions energy: -780.506 where: short stacking energy: -331.539 Base-Backbone interact. energy: -3.408 local terms energy: -334.529678 where: bonds (distance) C4'-P energy: -50.746 bonds (distance) P-C4' energy: -61.670 flat angles C4'-P-C4' energy: -71.536 flat angles P-C4'-P energy: -54.596 tors. eta vs tors. theta energy: -95.982 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1067.895740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.895740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.305839 (E_RNA) where: Base-Base interactions energy: -749.035 where: short stacking energy: -339.963 Base-Backbone interact. energy: 1.017 local terms energy: -326.287340 where: bonds (distance) C4'-P energy: -55.218 bonds (distance) P-C4' energy: -61.744 flat angles C4'-P-C4' energy: -65.441 flat angles P-C4'-P energy: -46.406 tors. eta vs tors. theta energy: -97.477 Dist. restrs. and SS energy: 6.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1030.898051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.898051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.446578 (E_RNA) where: Base-Base interactions energy: -712.218 where: short stacking energy: -302.832 Base-Backbone interact. energy: 0.575 local terms energy: -319.803012 where: bonds (distance) C4'-P energy: -57.081 bonds (distance) P-C4' energy: -67.430 flat angles C4'-P-C4' energy: -66.741 flat angles P-C4'-P energy: -45.520 tors. eta vs tors. theta energy: -83.030 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -920.956113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.956113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.574677 (E_RNA) where: Base-Base interactions energy: -626.055 where: short stacking energy: -260.868 Base-Backbone interact. energy: 1.481 local terms energy: -298.000590 where: bonds (distance) C4'-P energy: -59.179 bonds (distance) P-C4' energy: -64.936 flat angles C4'-P-C4' energy: -67.625 flat angles P-C4'-P energy: -37.599 tors. eta vs tors. theta energy: -68.661 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -914.497929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.497929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.990510 (E_RNA) where: Base-Base interactions energy: -616.991 where: short stacking energy: -272.906 Base-Backbone interact. energy: 0.410 local terms energy: -298.409537 where: bonds (distance) C4'-P energy: -49.138 bonds (distance) P-C4' energy: -52.554 flat angles C4'-P-C4' energy: -65.869 flat angles P-C4'-P energy: -46.289 tors. eta vs tors. theta energy: -84.559 Dist. restrs. and SS energy: 0.493 (S_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: 271 Temperature: 1.200000 Total energy: -874.414458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.414458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.241420 (E_RNA) where: Base-Base interactions energy: -603.428 where: short stacking energy: -252.961 Base-Backbone interact. energy: -0.533 local terms energy: -271.281046 where: bonds (distance) C4'-P energy: -49.096 bonds (distance) P-C4' energy: -41.289 flat angles C4'-P-C4' energy: -58.820 flat angles P-C4'-P energy: -44.624 tors. eta vs tors. theta energy: -77.452 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -806.920119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.920119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.485527 (E_RNA) where: Base-Base interactions energy: -556.902 where: short stacking energy: -227.389 Base-Backbone interact. energy: -0.147 local terms energy: -254.436150 where: bonds (distance) C4'-P energy: -52.742 bonds (distance) P-C4' energy: -53.155 flat angles C4'-P-C4' energy: -53.972 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -67.934 Dist. restrs. and SS energy: 4.565 (S_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: 271 Temperature: 1.300000 Total energy: -802.395615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.395615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.910235 (E_RNA) where: Base-Base interactions energy: -553.547 where: short stacking energy: -242.509 Base-Backbone interact. energy: 0.430 local terms energy: -251.793292 where: bonds (distance) C4'-P energy: -52.653 bonds (distance) P-C4' energy: -46.577 flat angles C4'-P-C4' energy: -50.302 flat angles P-C4'-P energy: -39.110 tors. eta vs tors. theta energy: -63.152 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -693.355796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.355796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.754812 (E_RNA) where: Base-Base interactions energy: -467.574 where: short stacking energy: -192.331 Base-Backbone interact. energy: 7.681 local terms energy: -236.862222 where: bonds (distance) C4'-P energy: -54.588 bonds (distance) P-C4' energy: -57.316 flat angles C4'-P-C4' energy: -58.662 flat angles P-C4'-P energy: -40.015 tors. eta vs tors. theta energy: -26.280 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1133.034899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.034899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.616646 (E_RNA) where: Base-Base interactions energy: -809.607 where: short stacking energy: -311.629 Base-Backbone interact. energy: 0.288 local terms energy: -327.297727 where: bonds (distance) C4'-P energy: -55.403 bonds (distance) P-C4' energy: -63.415 flat angles C4'-P-C4' energy: -72.153 flat angles P-C4'-P energy: -48.412 tors. eta vs tors. theta energy: -87.916 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1078.686279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.686279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.864167 (E_RNA) where: Base-Base interactions energy: -757.516 where: short stacking energy: -291.982 Base-Backbone interact. energy: -0.662 local terms energy: -321.686489 where: bonds (distance) C4'-P energy: -56.079 bonds (distance) P-C4' energy: -61.663 flat angles C4'-P-C4' energy: -76.153 flat angles P-C4'-P energy: -43.668 tors. eta vs tors. theta energy: -84.122 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1063.543472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.543472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.644106 (E_RNA) where: Base-Base interactions energy: -747.605 where: short stacking energy: -314.604 Base-Backbone interact. energy: -1.728 local terms energy: -320.310611 where: bonds (distance) C4'-P energy: -57.198 bonds (distance) P-C4' energy: -53.550 flat angles C4'-P-C4' energy: -70.891 flat angles P-C4'-P energy: -54.015 tors. eta vs tors. theta energy: -84.657 Dist. restrs. and SS energy: 6.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1008.792671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.792671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.218668 (E_RNA) where: Base-Base interactions energy: -701.850 where: short stacking energy: -302.832 Base-Backbone interact. energy: -1.877 local terms energy: -305.491391 where: bonds (distance) C4'-P energy: -58.622 bonds (distance) P-C4' energy: -60.647 flat angles C4'-P-C4' energy: -66.515 flat angles P-C4'-P energy: -35.810 tors. eta vs tors. theta energy: -83.898 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -939.097280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.097280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.432375 (E_RNA) where: Base-Base interactions energy: -638.335 where: short stacking energy: -277.822 Base-Backbone interact. energy: -0.429 local terms energy: -300.667555 where: bonds (distance) C4'-P energy: -57.939 bonds (distance) P-C4' energy: -66.359 flat angles C4'-P-C4' energy: -66.175 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -85.199 Dist. restrs. and SS energy: 0.335 (S_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: 272 Temperature: 1.150000 Total energy: -915.763563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.763563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.911059 (E_RNA) where: Base-Base interactions energy: -619.487 where: short stacking energy: -262.858 Base-Backbone interact. energy: -0.405 local terms energy: -297.019033 where: bonds (distance) C4'-P energy: -55.493 bonds (distance) P-C4' energy: -55.606 flat angles C4'-P-C4' energy: -67.826 flat angles P-C4'-P energy: -41.278 tors. eta vs tors. theta energy: -76.816 Dist. restrs. and SS energy: 1.147 (S_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: 272 Temperature: 1.200000 Total energy: -897.688208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.688208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.673553 (E_RNA) where: Base-Base interactions energy: -612.917 where: short stacking energy: -259.372 Base-Backbone interact. energy: -0.287 local terms energy: -285.469498 where: bonds (distance) C4'-P energy: -54.928 bonds (distance) P-C4' energy: -51.773 flat angles C4'-P-C4' energy: -66.488 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -81.429 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -780.904553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.904553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.513258 (E_RNA) where: Base-Base interactions energy: -525.108 where: short stacking energy: -219.967 Base-Backbone interact. energy: 2.080 local terms energy: -264.485541 where: bonds (distance) C4'-P energy: -52.562 bonds (distance) P-C4' energy: -53.591 flat angles C4'-P-C4' energy: -54.421 flat angles P-C4'-P energy: -46.376 tors. eta vs tors. theta energy: -57.536 Dist. restrs. and SS energy: 6.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -821.162233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.162233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.089425 (E_RNA) where: Base-Base interactions energy: -570.246 where: short stacking energy: -240.706 Base-Backbone interact. energy: 2.681 local terms energy: -256.524992 where: bonds (distance) C4'-P energy: -53.281 bonds (distance) P-C4' energy: -56.619 flat angles C4'-P-C4' energy: -53.839 flat angles P-C4'-P energy: -30.849 tors. eta vs tors. theta energy: -61.937 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -688.096062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.096062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.911156 (E_RNA) where: Base-Base interactions energy: -455.454 where: short stacking energy: -173.222 Base-Backbone interact. energy: -1.613 local terms energy: -237.844065 where: bonds (distance) C4'-P energy: -48.162 bonds (distance) P-C4' energy: -54.809 flat angles C4'-P-C4' energy: -52.851 flat angles P-C4'-P energy: -37.664 tors. eta vs tors. theta energy: -44.358 Dist. restrs. and SS energy: 6.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1141.724917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.724917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.037233 (E_RNA) where: Base-Base interactions energy: -792.328 where: short stacking energy: -315.224 Base-Backbone interact. energy: -1.536 local terms energy: -354.173138 where: bonds (distance) C4'-P energy: -64.484 bonds (distance) P-C4' energy: -73.350 flat angles C4'-P-C4' energy: -74.082 flat angles P-C4'-P energy: -53.123 tors. eta vs tors. theta energy: -89.134 Dist. restrs. and SS energy: 6.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1102.640652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.640652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.725441 (E_RNA) where: Base-Base interactions energy: -769.409 where: short stacking energy: -303.525 Base-Backbone interact. energy: -1.638 local terms energy: -333.678950 where: bonds (distance) C4'-P energy: -63.923 bonds (distance) P-C4' energy: -58.360 flat angles C4'-P-C4' energy: -68.325 flat angles P-C4'-P energy: -46.975 tors. eta vs tors. theta energy: -96.096 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1051.571237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.571237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.076988 (E_RNA) where: Base-Base interactions energy: -729.573 where: short stacking energy: -312.840 Base-Backbone interact. energy: -0.642 local terms energy: -327.862508 where: bonds (distance) C4'-P energy: -65.149 bonds (distance) P-C4' energy: -60.973 flat angles C4'-P-C4' energy: -67.055 flat angles P-C4'-P energy: -43.722 tors. eta vs tors. theta energy: -90.963 Dist. restrs. and SS energy: 6.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -992.713292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.713292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.980544 (E_RNA) where: Base-Base interactions energy: -678.289 where: short stacking energy: -291.563 Base-Backbone interact. energy: 0.436 local terms energy: -315.127844 where: bonds (distance) C4'-P energy: -61.569 bonds (distance) P-C4' energy: -50.178 flat angles C4'-P-C4' energy: -69.930 flat angles P-C4'-P energy: -44.273 tors. eta vs tors. theta energy: -89.178 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -980.982700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.982700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.258644 (E_RNA) where: Base-Base interactions energy: -676.212 where: short stacking energy: -269.115 Base-Backbone interact. energy: -0.611 local terms energy: -304.435920 where: bonds (distance) C4'-P energy: -52.181 bonds (distance) P-C4' energy: -60.391 flat angles C4'-P-C4' energy: -65.731 flat angles P-C4'-P energy: -48.441 tors. eta vs tors. theta energy: -77.692 Dist. restrs. and SS energy: 0.276 (S_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: 273 Temperature: 1.150000 Total energy: -910.523106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.523106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.808412 (E_RNA) where: Base-Base interactions energy: -617.577 where: short stacking energy: -257.815 Base-Backbone interact. energy: -1.009 local terms energy: -294.222260 where: bonds (distance) C4'-P energy: -53.132 bonds (distance) P-C4' energy: -57.326 flat angles C4'-P-C4' energy: -66.933 flat angles P-C4'-P energy: -37.806 tors. eta vs tors. theta energy: -79.025 Dist. restrs. and SS energy: 2.285 (S_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: 273 Temperature: 1.200000 Total energy: -859.769440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.769440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.739403 (E_RNA) where: Base-Base interactions energy: -587.467 where: short stacking energy: -232.234 Base-Backbone interact. energy: -0.508 local terms energy: -272.764201 where: bonds (distance) C4'-P energy: -48.946 bonds (distance) P-C4' energy: -61.997 flat angles C4'-P-C4' energy: -61.926 flat angles P-C4'-P energy: -35.232 tors. eta vs tors. theta energy: -64.664 Dist. restrs. and SS energy: 0.970 (S_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: 273 Temperature: 1.250000 Total energy: -867.669506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.669506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.298157 (E_RNA) where: Base-Base interactions energy: -596.707 where: short stacking energy: -248.077 Base-Backbone interact. energy: -0.991 local terms energy: -270.599755 where: bonds (distance) C4'-P energy: -46.828 bonds (distance) P-C4' energy: -53.688 flat angles C4'-P-C4' energy: -56.790 flat angles P-C4'-P energy: -46.581 tors. eta vs tors. theta energy: -66.713 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -766.414307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.414307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.683151 (E_RNA) where: Base-Base interactions energy: -530.051 where: short stacking energy: -209.367 Base-Backbone interact. energy: -1.093 local terms energy: -235.538369 where: bonds (distance) C4'-P energy: -52.684 bonds (distance) P-C4' energy: -54.337 flat angles C4'-P-C4' energy: -52.575 flat angles P-C4'-P energy: -35.962 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -703.185138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.185138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.464338 (E_RNA) where: Base-Base interactions energy: -484.516 where: short stacking energy: -209.619 Base-Backbone interact. energy: -0.367 local terms energy: -224.580944 where: bonds (distance) C4'-P energy: -51.051 bonds (distance) P-C4' energy: -47.472 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -51.935 Dist. restrs. and SS energy: 6.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1136.861159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.861159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.173428 (E_RNA) where: Base-Base interactions energy: -808.430 where: short stacking energy: -325.462 Base-Backbone interact. energy: -1.438 local terms energy: -333.304868 where: bonds (distance) C4'-P energy: -63.455 bonds (distance) P-C4' energy: -54.213 flat angles C4'-P-C4' energy: -73.198 flat angles P-C4'-P energy: -50.404 tors. eta vs tors. theta energy: -92.036 Dist. restrs. and SS energy: 6.312 (S_DIST_RNA) chem. 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: -1090.196435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.196435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.147412 (E_RNA) where: Base-Base interactions energy: -762.578 where: short stacking energy: -311.646 Base-Backbone interact. energy: -1.712 local terms energy: -327.857764 where: bonds (distance) C4'-P energy: -62.906 bonds (distance) P-C4' energy: -58.695 flat angles C4'-P-C4' energy: -73.207 flat angles P-C4'-P energy: -43.274 tors. eta vs tors. theta energy: -89.776 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1040.355389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.355389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.615348 (E_RNA) where: Base-Base interactions energy: -728.066 where: short stacking energy: -300.046 Base-Backbone interact. energy: 1.899 local terms energy: -319.448545 where: bonds (distance) C4'-P energy: -55.501 bonds (distance) P-C4' energy: -63.128 flat angles C4'-P-C4' energy: -74.214 flat angles P-C4'-P energy: -42.925 tors. eta vs tors. theta energy: -83.681 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. 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: -985.349689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.349689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.107876 (E_RNA) where: Base-Base interactions energy: -687.970 where: short stacking energy: -311.752 Base-Backbone interact. energy: -0.032 local terms energy: -298.105347 where: bonds (distance) C4'-P energy: -48.674 bonds (distance) P-C4' energy: -59.274 flat angles C4'-P-C4' energy: -73.816 flat angles P-C4'-P energy: -37.913 tors. eta vs tors. theta energy: -78.428 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1022.892317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.892317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.353935 (E_RNA) where: Base-Base interactions energy: -714.925 where: short stacking energy: -297.457 Base-Backbone interact. energy: -0.623 local terms energy: -307.806354 where: bonds (distance) C4'-P energy: -60.944 bonds (distance) P-C4' energy: -59.725 flat angles C4'-P-C4' energy: -58.170 flat angles P-C4'-P energy: -47.376 tors. eta vs tors. theta energy: -81.590 Dist. restrs. and SS energy: 0.462 (S_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: 274 Temperature: 1.150000 Total energy: -898.586824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.586824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.324934 (E_RNA) where: Base-Base interactions energy: -616.141 where: short stacking energy: -267.328 Base-Backbone interact. energy: -1.617 local terms energy: -282.567052 where: bonds (distance) C4'-P energy: -54.183 bonds (distance) P-C4' energy: -62.534 flat angles C4'-P-C4' energy: -60.517 flat angles P-C4'-P energy: -32.950 tors. eta vs tors. theta energy: -72.383 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -864.971528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.971528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.369745 (E_RNA) where: Base-Base interactions energy: -583.224 where: short stacking energy: -247.921 Base-Backbone interact. energy: -1.754 local terms energy: -280.391598 where: bonds (distance) C4'-P energy: -52.120 bonds (distance) P-C4' energy: -59.335 flat angles C4'-P-C4' energy: -57.741 flat angles P-C4'-P energy: -43.877 tors. eta vs tors. theta energy: -67.319 Dist. restrs. and SS energy: 0.398 (S_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: 274 Temperature: 1.250000 Total energy: -864.849115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.849115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.560790 (E_RNA) where: Base-Base interactions energy: -585.722 where: short stacking energy: -246.156 Base-Backbone interact. energy: -2.118 local terms energy: -277.721543 where: bonds (distance) C4'-P energy: -56.102 bonds (distance) P-C4' energy: -59.972 flat angles C4'-P-C4' energy: -58.331 flat angles P-C4'-P energy: -33.062 tors. eta vs tors. theta energy: -70.254 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -766.388110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.388110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.186817 (E_RNA) where: Base-Base interactions energy: -517.559 where: short stacking energy: -219.103 Base-Backbone interact. energy: -1.195 local terms energy: -250.433009 where: bonds (distance) C4'-P energy: -59.029 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -61.366 flat angles P-C4'-P energy: -43.601 tors. eta vs tors. theta energy: -53.668 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -732.714481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.714481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.608958 (E_RNA) where: Base-Base interactions energy: -509.315 where: short stacking energy: -208.351 Base-Backbone interact. energy: -0.090 local terms energy: -224.203388 where: bonds (distance) C4'-P energy: -53.473 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -55.274 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1141.832591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.832591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.485071 (E_RNA) where: Base-Base interactions energy: -806.884 where: short stacking energy: -322.132 Base-Backbone interact. energy: -0.656 local terms energy: -340.944706 where: bonds (distance) C4'-P energy: -63.209 bonds (distance) P-C4' energy: -62.701 flat angles C4'-P-C4' energy: -71.850 flat angles P-C4'-P energy: -51.299 tors. eta vs tors. theta energy: -91.887 Dist. restrs. and SS energy: 6.652 (S_DIST_RNA) chem. 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: -1110.428652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.428652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.689287 (E_RNA) where: Base-Base interactions energy: -761.095 where: short stacking energy: -294.757 Base-Backbone interact. energy: -1.495 local terms energy: -349.099139 where: bonds (distance) C4'-P energy: -61.999 bonds (distance) P-C4' energy: -69.730 flat angles C4'-P-C4' energy: -68.518 flat angles P-C4'-P energy: -53.637 tors. eta vs tors. theta energy: -95.213 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1044.293397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.293397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.139841 (E_RNA) where: Base-Base interactions energy: -726.528 where: short stacking energy: -306.513 Base-Backbone interact. energy: -1.706 local terms energy: -321.906160 where: bonds (distance) C4'-P energy: -57.674 bonds (distance) P-C4' energy: -65.041 flat angles C4'-P-C4' energy: -57.883 flat angles P-C4'-P energy: -52.782 tors. eta vs tors. theta energy: -88.526 Dist. restrs. and SS energy: 5.846 (S_DIST_RNA) chem. 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: -964.924344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.924344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.224972 (E_RNA) where: Base-Base interactions energy: -654.056 where: short stacking energy: -292.155 Base-Backbone interact. energy: -1.345 local terms energy: -309.823966 where: bonds (distance) C4'-P energy: -50.093 bonds (distance) P-C4' energy: -55.771 flat angles C4'-P-C4' energy: -70.603 flat angles P-C4'-P energy: -49.281 tors. eta vs tors. theta energy: -84.075 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -969.941053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.941053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.092770 (E_RNA) where: Base-Base interactions energy: -655.926 where: short stacking energy: -283.306 Base-Backbone interact. energy: -0.294 local terms energy: -313.872699 where: bonds (distance) C4'-P energy: -51.589 bonds (distance) P-C4' energy: -64.558 flat angles C4'-P-C4' energy: -73.744 flat angles P-C4'-P energy: -44.773 tors. eta vs tors. theta energy: -79.209 Dist. restrs. and SS energy: 0.152 (S_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: 275 Temperature: 1.150000 Total energy: -920.378821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.378821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.539829 (E_RNA) where: Base-Base interactions energy: -627.495 where: short stacking energy: -258.062 Base-Backbone interact. energy: 0.825 local terms energy: -296.869895 where: bonds (distance) C4'-P energy: -60.605 bonds (distance) P-C4' energy: -58.544 flat angles C4'-P-C4' energy: -63.959 flat angles P-C4'-P energy: -46.677 tors. eta vs tors. theta energy: -67.084 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -875.928742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.928742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.733297 (E_RNA) where: Base-Base interactions energy: -607.052 where: short stacking energy: -257.525 Base-Backbone interact. energy: 0.961 local terms energy: -270.641885 where: bonds (distance) C4'-P energy: -51.335 bonds (distance) P-C4' energy: -54.679 flat angles C4'-P-C4' energy: -56.748 flat angles P-C4'-P energy: -41.356 tors. eta vs tors. theta energy: -66.523 Dist. restrs. and SS energy: 0.805 (S_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: 275 Temperature: 1.250000 Total energy: -852.203218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.203218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.941481 (E_RNA) where: Base-Base interactions energy: -567.236 where: short stacking energy: -252.833 Base-Backbone interact. energy: 0.661 local terms energy: -286.366310 where: bonds (distance) C4'-P energy: -56.102 bonds (distance) P-C4' energy: -58.776 flat angles C4'-P-C4' energy: -60.684 flat angles P-C4'-P energy: -43.300 tors. eta vs tors. theta energy: -67.504 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -758.026850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.026850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.389188 (E_RNA) where: Base-Base interactions energy: -528.851 where: short stacking energy: -215.585 Base-Backbone interact. energy: -1.796 local terms energy: -229.742152 where: bonds (distance) C4'-P energy: -44.004 bonds (distance) P-C4' energy: -47.728 flat angles C4'-P-C4' energy: -46.105 flat angles P-C4'-P energy: -38.071 tors. eta vs tors. theta energy: -53.834 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -741.489859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.489859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.922894 (E_RNA) where: Base-Base interactions energy: -486.920 where: short stacking energy: -206.582 Base-Backbone interact. energy: -0.985 local terms energy: -258.018017 where: bonds (distance) C4'-P energy: -49.087 bonds (distance) P-C4' energy: -61.001 flat angles C4'-P-C4' energy: -58.226 flat angles P-C4'-P energy: -37.080 tors. eta vs tors. theta energy: -52.624 Dist. restrs. and SS energy: 4.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1137.603199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.603199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.874438 (E_RNA) where: Base-Base interactions energy: -794.732 where: short stacking energy: -326.129 Base-Backbone interact. energy: -2.198 local terms energy: -342.944511 where: bonds (distance) C4'-P energy: -63.446 bonds (distance) P-C4' energy: -54.782 flat angles C4'-P-C4' energy: -77.203 flat angles P-C4'-P energy: -51.349 tors. eta vs tors. theta energy: -96.164 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1106.233091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.233091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.456136 (E_RNA) where: Base-Base interactions energy: -789.182 where: short stacking energy: -317.269 Base-Backbone interact. energy: -1.337 local terms energy: -321.936962 where: bonds (distance) C4'-P energy: -52.651 bonds (distance) P-C4' energy: -66.106 flat angles C4'-P-C4' energy: -73.367 flat angles P-C4'-P energy: -42.165 tors. eta vs tors. theta energy: -87.649 Dist. restrs. and SS energy: 6.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1062.453277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.453277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.975295 (E_RNA) where: Base-Base interactions energy: -742.020 where: short stacking energy: -301.176 Base-Backbone interact. energy: -1.317 local terms energy: -324.638110 where: bonds (distance) C4'-P energy: -51.412 bonds (distance) P-C4' energy: -66.602 flat angles C4'-P-C4' energy: -70.291 flat angles P-C4'-P energy: -51.342 tors. eta vs tors. theta energy: -84.992 Dist. restrs. and SS energy: 5.522 (S_DIST_RNA) chem. 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: -956.874381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.874381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.590355 (E_RNA) where: Base-Base interactions energy: -635.008 where: short stacking energy: -291.559 Base-Backbone interact. energy: -1.631 local terms energy: -320.951424 where: bonds (distance) C4'-P energy: -60.214 bonds (distance) P-C4' energy: -57.598 flat angles C4'-P-C4' energy: -75.172 flat angles P-C4'-P energy: -42.077 tors. eta vs tors. theta energy: -85.892 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -967.349074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.349074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.761680 (E_RNA) where: Base-Base interactions energy: -654.873 where: short stacking energy: -284.675 Base-Backbone interact. energy: 2.568 local terms energy: -316.456679 where: bonds (distance) C4'-P energy: -55.719 bonds (distance) P-C4' energy: -62.090 flat angles C4'-P-C4' energy: -72.538 flat angles P-C4'-P energy: -46.803 tors. eta vs tors. theta energy: -79.307 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -908.863382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.863382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.810502 (E_RNA) where: Base-Base interactions energy: -600.897 where: short stacking energy: -254.954 Base-Backbone interact. energy: -1.334 local terms energy: -309.579497 where: bonds (distance) C4'-P energy: -59.596 bonds (distance) P-C4' energy: -63.129 flat angles C4'-P-C4' energy: -70.834 flat angles P-C4'-P energy: -45.543 tors. eta vs tors. theta energy: -70.478 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -854.952859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.952859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.643582 (E_RNA) where: Base-Base interactions energy: -575.761 where: short stacking energy: -242.972 Base-Backbone interact. energy: -1.164 local terms energy: -282.719346 where: bonds (distance) C4'-P energy: -51.644 bonds (distance) P-C4' energy: -59.737 flat angles C4'-P-C4' energy: -68.438 flat angles P-C4'-P energy: -42.371 tors. eta vs tors. theta energy: -60.530 Dist. restrs. and SS energy: 4.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -832.501177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.501177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.457171 (E_RNA) where: Base-Base interactions energy: -561.545 where: short stacking energy: -252.490 Base-Backbone interact. energy: -0.857 local terms energy: -273.055055 where: bonds (distance) C4'-P energy: -58.584 bonds (distance) P-C4' energy: -53.370 flat angles C4'-P-C4' energy: -51.805 flat angles P-C4'-P energy: -39.141 tors. eta vs tors. theta energy: -70.156 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -762.899659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.899659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.402360 (E_RNA) where: Base-Base interactions energy: -528.855 where: short stacking energy: -222.725 Base-Backbone interact. energy: 1.630 local terms energy: -238.177705 where: bonds (distance) C4'-P energy: -38.945 bonds (distance) P-C4' energy: -55.131 flat angles C4'-P-C4' energy: -48.607 flat angles P-C4'-P energy: -39.372 tors. eta vs tors. theta energy: -56.122 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -740.384628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.384628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.220271 (E_RNA) where: Base-Base interactions energy: -526.411 where: short stacking energy: -237.079 Base-Backbone interact. energy: 2.987 local terms energy: -222.796100 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -51.767 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -55.927 Dist. restrs. and SS energy: 5.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1135.274554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.274554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.431213 (E_RNA) where: Base-Base interactions energy: -772.389 where: short stacking energy: -328.091 Base-Backbone interact. energy: -2.616 local terms energy: -361.426196 where: bonds (distance) C4'-P energy: -63.097 bonds (distance) P-C4' energy: -65.328 flat angles C4'-P-C4' energy: -78.950 flat angles P-C4'-P energy: -51.326 tors. eta vs tors. theta energy: -102.725 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1118.688088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.688088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.715473 (E_RNA) where: Base-Base interactions energy: -791.786 where: short stacking energy: -315.017 Base-Backbone interact. energy: -1.473 local terms energy: -331.456026 where: bonds (distance) C4'-P energy: -66.866 bonds (distance) P-C4' energy: -61.013 flat angles C4'-P-C4' energy: -76.339 flat angles P-C4'-P energy: -41.751 tors. eta vs tors. theta energy: -85.487 Dist. restrs. and SS energy: 6.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1042.123299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.123299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.814907 (E_RNA) where: Base-Base interactions energy: -723.875 where: short stacking energy: -298.869 Base-Backbone interact. energy: 2.069 local terms energy: -327.008306 where: bonds (distance) C4'-P energy: -59.066 bonds (distance) P-C4' energy: -66.802 flat angles C4'-P-C4' energy: -68.876 flat angles P-C4'-P energy: -44.763 tors. eta vs tors. theta energy: -87.502 Dist. restrs. and SS energy: 6.692 (S_DIST_RNA) chem. 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: -956.449749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.449749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.447002 (E_RNA) where: Base-Base interactions energy: -651.251 where: short stacking energy: -274.430 Base-Backbone interact. energy: -0.411 local terms energy: -306.784750 where: bonds (distance) C4'-P energy: -61.215 bonds (distance) P-C4' energy: -67.363 flat angles C4'-P-C4' energy: -75.926 flat angles P-C4'-P energy: -36.766 tors. eta vs tors. theta energy: -65.516 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -978.049654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.049654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.224690 (E_RNA) where: Base-Base interactions energy: -660.104 where: short stacking energy: -274.520 Base-Backbone interact. energy: -0.841 local terms energy: -317.279264 where: bonds (distance) C4'-P energy: -53.905 bonds (distance) P-C4' energy: -68.211 flat angles C4'-P-C4' energy: -68.221 flat angles P-C4'-P energy: -45.678 tors. eta vs tors. theta energy: -81.264 Dist. restrs. and SS energy: 0.175 (S_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: 277 Temperature: 1.150000 Total energy: -899.746705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.746705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.113054 (E_RNA) where: Base-Base interactions energy: -604.550 where: short stacking energy: -262.764 Base-Backbone interact. energy: 1.019 local terms energy: -297.582096 where: bonds (distance) C4'-P energy: -50.427 bonds (distance) P-C4' energy: -65.708 flat angles C4'-P-C4' energy: -74.589 flat angles P-C4'-P energy: -36.096 tors. eta vs tors. theta energy: -70.762 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -838.230194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.230194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.059841 (E_RNA) where: Base-Base interactions energy: -566.360 where: short stacking energy: -243.272 Base-Backbone interact. energy: -0.532 local terms energy: -273.167890 where: bonds (distance) C4'-P energy: -49.452 bonds (distance) P-C4' energy: -58.489 flat angles C4'-P-C4' energy: -62.648 flat angles P-C4'-P energy: -43.753 tors. eta vs tors. theta energy: -58.826 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -804.136445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.136445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.120595 (E_RNA) where: Base-Base interactions energy: -545.454 where: short stacking energy: -222.391 Base-Backbone interact. energy: -0.871 local terms energy: -259.795258 where: bonds (distance) C4'-P energy: -54.337 bonds (distance) P-C4' energy: -61.549 flat angles C4'-P-C4' energy: -57.958 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -55.834 Dist. restrs. and SS energy: 1.984 (S_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: 277 Temperature: 1.300000 Total energy: -814.725064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.725064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.741245 (E_RNA) where: Base-Base interactions energy: -551.697 where: short stacking energy: -228.442 Base-Backbone interact. energy: -0.135 local terms energy: -263.909946 where: bonds (distance) C4'-P energy: -49.482 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -55.478 flat angles P-C4'-P energy: -46.419 tors. eta vs tors. theta energy: -66.567 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -730.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.141882 (E_RNA) where: Base-Base interactions energy: -505.934 where: short stacking energy: -220.618 Base-Backbone interact. energy: -1.277 local terms energy: -228.931482 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -59.868 flat angles C4'-P-C4' energy: -48.990 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -44.154 Dist. restrs. and SS energy: 5.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1140.197444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.197444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.723480 (E_RNA) where: Base-Base interactions energy: -783.372 where: short stacking energy: -316.324 Base-Backbone interact. energy: -2.996 local terms energy: -355.355500 where: bonds (distance) C4'-P energy: -64.894 bonds (distance) P-C4' energy: -70.117 flat angles C4'-P-C4' energy: -70.648 flat angles P-C4'-P energy: -54.926 tors. eta vs tors. theta energy: -94.771 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1102.209512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.209512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.778917 (E_RNA) where: Base-Base interactions energy: -784.280 where: short stacking energy: -309.265 Base-Backbone interact. energy: -0.977 local terms energy: -322.521140 where: bonds (distance) C4'-P energy: -66.822 bonds (distance) P-C4' energy: -52.618 flat angles C4'-P-C4' energy: -63.498 flat angles P-C4'-P energy: -52.119 tors. eta vs tors. theta energy: -87.464 Dist. restrs. and SS energy: 5.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1052.556635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.556635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.536876 (E_RNA) where: Base-Base interactions energy: -722.700 where: short stacking energy: -313.155 Base-Backbone interact. energy: -0.120 local terms energy: -335.716508 where: bonds (distance) C4'-P energy: -66.846 bonds (distance) P-C4' energy: -56.891 flat angles C4'-P-C4' energy: -70.799 flat angles P-C4'-P energy: -57.139 tors. eta vs tors. theta energy: -84.041 Dist. restrs. and SS energy: 5.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -982.779656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.779656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.874544 (E_RNA) where: Base-Base interactions energy: -662.697 where: short stacking energy: -294.920 Base-Backbone interact. energy: 0.303 local terms energy: -322.481403 where: bonds (distance) C4'-P energy: -66.518 bonds (distance) P-C4' energy: -68.891 flat angles C4'-P-C4' energy: -65.742 flat angles P-C4'-P energy: -43.281 tors. eta vs tors. theta energy: -78.050 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -947.475195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.475195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.946857 (E_RNA) where: Base-Base interactions energy: -644.337 where: short stacking energy: -282.033 Base-Backbone interact. energy: -0.535 local terms energy: -304.074942 where: bonds (distance) C4'-P energy: -60.858 bonds (distance) P-C4' energy: -50.616 flat angles C4'-P-C4' energy: -65.658 flat angles P-C4'-P energy: -48.104 tors. eta vs tors. theta energy: -78.840 Dist. restrs. and SS energy: 1.472 (S_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: 278 Temperature: 1.150000 Total energy: -908.985949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.985949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.164771 (E_RNA) where: Base-Base interactions energy: -613.972 where: short stacking energy: -281.325 Base-Backbone interact. energy: -0.376 local terms energy: -296.817367 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -54.090 flat angles C4'-P-C4' energy: -71.028 flat angles P-C4'-P energy: -50.220 tors. eta vs tors. theta energy: -82.707 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -828.360017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.360017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.025911 (E_RNA) where: Base-Base interactions energy: -563.247 where: short stacking energy: -228.826 Base-Backbone interact. energy: -2.235 local terms energy: -264.544544 where: bonds (distance) C4'-P energy: -52.655 bonds (distance) P-C4' energy: -59.285 flat angles C4'-P-C4' energy: -57.232 flat angles P-C4'-P energy: -38.663 tors. eta vs tors. theta energy: -56.710 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -838.408875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.408875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.299909 (E_RNA) where: Base-Base interactions energy: -562.879 where: short stacking energy: -233.354 Base-Backbone interact. energy: 3.012 local terms energy: -281.433669 where: bonds (distance) C4'-P energy: -64.336 bonds (distance) P-C4' energy: -53.941 flat angles C4'-P-C4' energy: -57.915 flat angles P-C4'-P energy: -45.392 tors. eta vs tors. theta energy: -59.849 Dist. restrs. and SS energy: 2.891 (S_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: 278 Temperature: 1.300000 Total energy: -817.667270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.667270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.712409 (E_RNA) where: Base-Base interactions energy: -570.543 where: short stacking energy: -245.831 Base-Backbone interact. energy: 0.080 local terms energy: -252.249084 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -52.929 flat angles C4'-P-C4' energy: -56.788 flat angles P-C4'-P energy: -35.964 tors. eta vs tors. theta energy: -61.393 Dist. restrs. and SS energy: 5.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -737.355794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.355794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.641817 (E_RNA) where: Base-Base interactions energy: -500.862 where: short stacking energy: -219.381 Base-Backbone interact. energy: 1.055 local terms energy: -238.834486 where: bonds (distance) C4'-P energy: -40.334 bonds (distance) P-C4' energy: -57.069 flat angles C4'-P-C4' energy: -60.350 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -54.209 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1133.164149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.164149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.173270 (E_RNA) where: Base-Base interactions energy: -771.212 where: short stacking energy: -318.862 Base-Backbone interact. energy: -0.942 local terms energy: -363.019263 where: bonds (distance) C4'-P energy: -69.249 bonds (distance) P-C4' energy: -64.921 flat angles C4'-P-C4' energy: -74.314 flat angles P-C4'-P energy: -57.173 tors. eta vs tors. theta energy: -97.363 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1108.033157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.033157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.835002 (E_RNA) where: Base-Base interactions energy: -762.780 where: short stacking energy: -320.579 Base-Backbone interact. energy: -1.417 local terms energy: -350.638275 where: bonds (distance) C4'-P energy: -62.092 bonds (distance) P-C4' energy: -64.272 flat angles C4'-P-C4' energy: -79.803 flat angles P-C4'-P energy: -49.168 tors. eta vs tors. theta energy: -95.304 Dist. restrs. and SS energy: 6.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1022.784976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.784976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.847384 (E_RNA) where: Base-Base interactions energy: -705.119 where: short stacking energy: -312.286 Base-Backbone interact. energy: -1.277 local terms energy: -323.451662 where: bonds (distance) C4'-P energy: -63.174 bonds (distance) P-C4' energy: -51.714 flat angles C4'-P-C4' energy: -70.883 flat angles P-C4'-P energy: -49.770 tors. eta vs tors. theta energy: -87.911 Dist. restrs. and SS energy: 7.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -993.307201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.307201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.769229 (E_RNA) where: Base-Base interactions energy: -664.341 where: short stacking energy: -297.108 Base-Backbone interact. energy: 1.913 local terms energy: -332.341612 where: bonds (distance) C4'-P energy: -56.270 bonds (distance) P-C4' energy: -72.139 flat angles C4'-P-C4' energy: -68.517 flat angles P-C4'-P energy: -50.179 tors. eta vs tors. theta energy: -85.237 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1007.685407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.685407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.190757 (E_RNA) where: Base-Base interactions energy: -692.897 where: short stacking energy: -296.179 Base-Backbone interact. energy: 1.027 local terms energy: -316.319972 where: bonds (distance) C4'-P energy: -47.931 bonds (distance) P-C4' energy: -67.570 flat angles C4'-P-C4' energy: -74.473 flat angles P-C4'-P energy: -40.196 tors. eta vs tors. theta energy: -86.151 Dist. restrs. and SS energy: 0.505 (S_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: 279 Temperature: 1.150000 Total energy: -925.367363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.367363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.022863 (E_RNA) where: Base-Base interactions energy: -623.560 where: short stacking energy: -258.228 Base-Backbone interact. energy: -0.187 local terms energy: -303.275946 where: bonds (distance) C4'-P energy: -56.215 bonds (distance) P-C4' energy: -59.837 flat angles C4'-P-C4' energy: -65.537 flat angles P-C4'-P energy: -42.758 tors. eta vs tors. theta energy: -78.929 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -831.279505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.279505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.260163 (E_RNA) where: Base-Base interactions energy: -575.324 where: short stacking energy: -237.248 Base-Backbone interact. energy: -0.995 local terms energy: -255.940975 where: bonds (distance) C4'-P energy: -55.730 bonds (distance) P-C4' energy: -48.345 flat angles C4'-P-C4' energy: -55.433 flat angles P-C4'-P energy: -42.989 tors. eta vs tors. theta energy: -53.445 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -820.774795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.774795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.162244 (E_RNA) where: Base-Base interactions energy: -543.414 where: short stacking energy: -232.278 Base-Backbone interact. energy: 0.132 local terms energy: -279.880956 where: bonds (distance) C4'-P energy: -60.258 bonds (distance) P-C4' energy: -57.321 flat angles C4'-P-C4' energy: -52.176 flat angles P-C4'-P energy: -45.368 tors. eta vs tors. theta energy: -64.758 Dist. restrs. and SS energy: 2.387 (S_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: 279 Temperature: 1.300000 Total energy: -811.181343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.181343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.021697 (E_RNA) where: Base-Base interactions energy: -536.674 where: short stacking energy: -216.309 Base-Backbone interact. energy: 1.137 local terms energy: -276.485210 where: bonds (distance) C4'-P energy: -52.101 bonds (distance) P-C4' energy: -60.896 flat angles C4'-P-C4' energy: -53.040 flat angles P-C4'-P energy: -48.538 tors. eta vs tors. theta energy: -61.911 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -693.852204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.852204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.774430 (E_RNA) where: Base-Base interactions energy: -467.710 where: short stacking energy: -205.172 Base-Backbone interact. energy: 0.855 local terms energy: -232.919178 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -61.764 flat angles C4'-P-C4' energy: -57.923 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -42.634 Dist. restrs. and SS energy: 5.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1129.501295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.501295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.571595 (E_RNA) where: Base-Base interactions energy: -776.168 where: short stacking energy: -317.612 Base-Backbone interact. energy: -0.938 local terms energy: -353.465894 where: bonds (distance) C4'-P energy: -66.767 bonds (distance) P-C4' energy: -63.884 flat angles C4'-P-C4' energy: -75.363 flat angles P-C4'-P energy: -53.578 tors. eta vs tors. theta energy: -93.874 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1121.065998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.065998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.246396 (E_RNA) where: Base-Base interactions energy: -784.281 where: short stacking energy: -313.216 Base-Backbone interact. energy: -1.533 local terms energy: -341.432459 where: bonds (distance) C4'-P energy: -66.361 bonds (distance) P-C4' energy: -66.664 flat angles C4'-P-C4' energy: -66.778 flat angles P-C4'-P energy: -46.930 tors. eta vs tors. theta energy: -94.699 Dist. restrs. and SS energy: 6.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1052.486393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.486393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.813375 (E_RNA) where: Base-Base interactions energy: -738.657 where: short stacking energy: -323.381 Base-Backbone interact. energy: -0.519 local terms energy: -320.637224 where: bonds (distance) C4'-P energy: -56.224 bonds (distance) P-C4' energy: -62.247 flat angles C4'-P-C4' energy: -61.242 flat angles P-C4'-P energy: -52.503 tors. eta vs tors. theta energy: -88.421 Dist. restrs. and SS energy: 7.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -974.236425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.236425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.205075 (E_RNA) where: Base-Base interactions energy: -666.289 where: short stacking energy: -294.764 Base-Backbone interact. energy: -0.276 local terms energy: -309.640480 where: bonds (distance) C4'-P energy: -48.702 bonds (distance) P-C4' energy: -56.206 flat angles C4'-P-C4' energy: -67.553 flat angles P-C4'-P energy: -51.569 tors. eta vs tors. theta energy: -85.612 Dist. restrs. and SS energy: 1.969 (S_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: 280 Temperature: 1.100000 Total energy: -954.474688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.474688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.357395 (E_RNA) where: Base-Base interactions energy: -641.814 where: short stacking energy: -286.052 Base-Backbone interact. energy: -0.346 local terms energy: -314.197162 where: bonds (distance) C4'-P energy: -55.384 bonds (distance) P-C4' energy: -50.679 flat angles C4'-P-C4' energy: -67.794 flat angles P-C4'-P energy: -47.751 tors. eta vs tors. theta energy: -92.589 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -990.215567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.215567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.034943 (E_RNA) where: Base-Base interactions energy: -670.986 where: short stacking energy: -273.615 Base-Backbone interact. energy: -0.146 local terms energy: -319.903347 where: bonds (distance) C4'-P energy: -63.623 bonds (distance) P-C4' energy: -65.857 flat angles C4'-P-C4' energy: -72.256 flat angles P-C4'-P energy: -33.901 tors. eta vs tors. theta energy: -84.267 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -833.887370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.887370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.950570 (E_RNA) where: Base-Base interactions energy: -550.934 where: short stacking energy: -237.626 Base-Backbone interact. energy: -1.040 local terms energy: -284.976529 where: bonds (distance) C4'-P energy: -66.274 bonds (distance) P-C4' energy: -53.367 flat angles C4'-P-C4' energy: -62.361 flat angles P-C4'-P energy: -39.534 tors. eta vs tors. theta energy: -63.440 Dist. restrs. and SS energy: 3.063 (S_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: 280 Temperature: 1.250000 Total energy: -841.444469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.444469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.541738 (E_RNA) where: Base-Base interactions energy: -571.924 where: short stacking energy: -236.043 Base-Backbone interact. energy: -1.123 local terms energy: -269.495124 where: bonds (distance) C4'-P energy: -50.820 bonds (distance) P-C4' energy: -55.793 flat angles C4'-P-C4' energy: -63.469 flat angles P-C4'-P energy: -44.723 tors. eta vs tors. theta energy: -54.690 Dist. restrs. and SS energy: 1.097 (S_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: 280 Temperature: 1.300000 Total energy: -815.074108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.074108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.779536 (E_RNA) where: Base-Base interactions energy: -545.712 where: short stacking energy: -232.882 Base-Backbone interact. energy: -1.127 local terms energy: -268.940565 where: bonds (distance) C4'-P energy: -45.812 bonds (distance) P-C4' energy: -59.975 flat angles C4'-P-C4' energy: -62.907 flat angles P-C4'-P energy: -39.491 tors. eta vs tors. theta energy: -60.757 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -713.677808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.677808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.764137 (E_RNA) where: Base-Base interactions energy: -473.290 where: short stacking energy: -201.140 Base-Backbone interact. energy: -2.679 local terms energy: -243.795300 where: bonds (distance) C4'-P energy: -45.607 bonds (distance) P-C4' energy: -42.415 flat angles C4'-P-C4' energy: -57.283 flat angles P-C4'-P energy: -38.984 tors. eta vs tors. theta energy: -59.506 Dist. restrs. and SS energy: 6.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1129.031630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.031630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.952349 (E_RNA) where: Base-Base interactions energy: -783.488 where: short stacking energy: -324.635 Base-Backbone interact. energy: -0.328 local terms energy: -346.136710 where: bonds (distance) C4'-P energy: -60.004 bonds (distance) P-C4' energy: -70.543 flat angles C4'-P-C4' energy: -71.787 flat angles P-C4'-P energy: -53.872 tors. eta vs tors. theta energy: -89.930 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1108.678521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.678521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.078456 (E_RNA) where: Base-Base interactions energy: -778.713 where: short stacking energy: -327.532 Base-Backbone interact. energy: -1.435 local terms energy: -334.930836 where: bonds (distance) C4'-P energy: -56.407 bonds (distance) P-C4' energy: -72.050 flat angles C4'-P-C4' energy: -66.695 flat angles P-C4'-P energy: -43.314 tors. eta vs tors. theta energy: -96.464 Dist. restrs. and SS energy: 6.400 (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: 281 Temperature: 1.000000 Total energy: -1030.245733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.245733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.386337 (E_RNA) where: Base-Base interactions energy: -712.037 where: short stacking energy: -289.634 Base-Backbone interact. energy: -1.004 local terms energy: -323.345786 where: bonds (distance) C4'-P energy: -66.103 bonds (distance) P-C4' energy: -54.839 flat angles C4'-P-C4' energy: -72.556 flat angles P-C4'-P energy: -48.514 tors. eta vs tors. theta energy: -81.335 Dist. restrs. and SS energy: 6.141 (S_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: 281 Temperature: 1.050000 Total energy: -1000.402312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.402312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.981786 (E_RNA) where: Base-Base interactions energy: -675.994 where: short stacking energy: -288.905 Base-Backbone interact. energy: 0.790 local terms energy: -326.778017 where: bonds (distance) C4'-P energy: -65.780 bonds (distance) P-C4' energy: -57.380 flat angles C4'-P-C4' energy: -72.324 flat angles P-C4'-P energy: -46.664 tors. eta vs tors. theta energy: -84.630 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -939.949263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.949263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.574395 (E_RNA) where: Base-Base interactions energy: -625.284 where: short stacking energy: -278.016 Base-Backbone interact. energy: -0.413 local terms energy: -317.877808 where: bonds (distance) C4'-P energy: -64.517 bonds (distance) P-C4' energy: -61.843 flat angles C4'-P-C4' energy: -66.327 flat angles P-C4'-P energy: -40.857 tors. eta vs tors. theta energy: -84.334 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -932.361153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.361153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.803711 (E_RNA) where: Base-Base interactions energy: -637.554 where: short stacking energy: -266.323 Base-Backbone interact. energy: -0.514 local terms energy: -294.736321 where: bonds (distance) C4'-P energy: -60.021 bonds (distance) P-C4' energy: -55.634 flat angles C4'-P-C4' energy: -57.882 flat angles P-C4'-P energy: -47.909 tors. eta vs tors. theta energy: -73.290 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -833.921732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.921732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.066493 (E_RNA) where: Base-Base interactions energy: -537.218 where: short stacking energy: -220.283 Base-Backbone interact. energy: -2.458 local terms energy: -296.389967 where: bonds (distance) C4'-P energy: -59.440 bonds (distance) P-C4' energy: -69.918 flat angles C4'-P-C4' energy: -61.625 flat angles P-C4'-P energy: -45.307 tors. eta vs tors. theta energy: -60.100 Dist. restrs. and SS energy: 2.145 (S_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: 281 Temperature: 1.250000 Total energy: -840.524509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.524509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.799734 (E_RNA) where: Base-Base interactions energy: -569.579 where: short stacking energy: -236.898 Base-Backbone interact. energy: -0.420 local terms energy: -270.800901 where: bonds (distance) C4'-P energy: -57.909 bonds (distance) P-C4' energy: -57.806 flat angles C4'-P-C4' energy: -57.044 flat angles P-C4'-P energy: -34.805 tors. eta vs tors. theta energy: -63.237 Dist. restrs. and SS energy: 0.275 (S_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: 281 Temperature: 1.300000 Total energy: -777.404689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.404689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.854967 (E_RNA) where: Base-Base interactions energy: -535.743 where: short stacking energy: -228.998 Base-Backbone interact. energy: -0.549 local terms energy: -245.563489 where: bonds (distance) C4'-P energy: -45.165 bonds (distance) P-C4' energy: -52.479 flat angles C4'-P-C4' energy: -61.732 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -56.193 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -734.784352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.784352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.223213 (E_RNA) where: Base-Base interactions energy: -504.652 where: short stacking energy: -217.734 Base-Backbone interact. energy: 0.305 local terms energy: -236.876071 where: bonds (distance) C4'-P energy: -48.420 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -57.727 flat angles P-C4'-P energy: -40.543 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: 6.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1127.522604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.522604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.240049 (E_RNA) where: Base-Base interactions energy: -781.082 where: short stacking energy: -321.238 Base-Backbone interact. energy: -1.698 local terms energy: -346.460086 where: bonds (distance) C4'-P energy: -68.665 bonds (distance) P-C4' energy: -63.624 flat angles C4'-P-C4' energy: -71.590 flat angles P-C4'-P energy: -48.071 tors. eta vs tors. theta energy: -94.510 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1123.875586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.875586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.088967 (E_RNA) where: Base-Base interactions energy: -786.917 where: short stacking energy: -324.775 Base-Backbone interact. energy: -0.981 local terms energy: -343.190825 where: bonds (distance) C4'-P energy: -62.915 bonds (distance) P-C4' energy: -68.140 flat angles C4'-P-C4' energy: -73.274 flat angles P-C4'-P energy: -42.633 tors. eta vs tors. theta energy: -96.229 Dist. restrs. and SS energy: 7.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1056.325786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.325786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.429747 (E_RNA) where: Base-Base interactions energy: -735.785 where: short stacking energy: -322.063 Base-Backbone interact. energy: -1.544 local terms energy: -325.100844 where: bonds (distance) C4'-P energy: -44.803 bonds (distance) P-C4' energy: -75.769 flat angles C4'-P-C4' energy: -59.583 flat angles P-C4'-P energy: -50.628 tors. eta vs tors. theta energy: -94.319 Dist. restrs. and SS energy: 6.104 (S_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: 282 Temperature: 1.050000 Total energy: -977.822137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.822137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.332809 (E_RNA) where: Base-Base interactions energy: -680.194 where: short stacking energy: -294.945 Base-Backbone interact. energy: -0.750 local terms energy: -299.388938 where: bonds (distance) C4'-P energy: -54.139 bonds (distance) P-C4' energy: -53.176 flat angles C4'-P-C4' energy: -63.563 flat angles P-C4'-P energy: -43.258 tors. eta vs tors. theta energy: -85.253 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -948.286896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.286896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.463561 (E_RNA) where: Base-Base interactions energy: -647.285 where: short stacking energy: -273.515 Base-Backbone interact. energy: 1.670 local terms energy: -309.849197 where: bonds (distance) C4'-P energy: -66.154 bonds (distance) P-C4' energy: -56.806 flat angles C4'-P-C4' energy: -62.937 flat angles P-C4'-P energy: -53.600 tors. eta vs tors. theta energy: -70.352 Dist. restrs. and SS energy: 7.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -942.747049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.747049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.281749 (E_RNA) where: Base-Base interactions energy: -685.888 where: short stacking energy: -276.459 Base-Backbone interact. energy: -1.094 local terms energy: -256.299300 where: bonds (distance) C4'-P energy: -53.453 bonds (distance) P-C4' energy: -46.960 flat angles C4'-P-C4' energy: -60.672 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -69.217 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -860.523610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.523610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.064366 (E_RNA) where: Base-Base interactions energy: -579.642 where: short stacking energy: -247.673 Base-Backbone interact. energy: 0.658 local terms energy: -283.079860 where: bonds (distance) C4'-P energy: -56.169 bonds (distance) P-C4' energy: -67.401 flat angles C4'-P-C4' energy: -64.516 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -59.772 Dist. restrs. and SS energy: 1.541 (S_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: 282 Temperature: 1.250000 Total energy: -839.370428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.370428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.945482 (E_RNA) where: Base-Base interactions energy: -565.498 where: short stacking energy: -234.864 Base-Backbone interact. energy: -3.551 local terms energy: -271.896735 where: bonds (distance) C4'-P energy: -49.882 bonds (distance) P-C4' energy: -61.505 flat angles C4'-P-C4' energy: -65.582 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -65.069 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -782.746738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.746738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.479821 (E_RNA) where: Base-Base interactions energy: -532.553 where: short stacking energy: -216.616 Base-Backbone interact. energy: -0.335 local terms energy: -251.591830 where: bonds (distance) C4'-P energy: -57.520 bonds (distance) P-C4' energy: -58.379 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -59.722 Dist. restrs. and SS energy: 1.733 (S_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: 282 Temperature: 1.350000 Total energy: -722.784432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.784432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.417864 (E_RNA) where: Base-Base interactions energy: -486.261 where: short stacking energy: -204.103 Base-Backbone interact. energy: -2.489 local terms energy: -234.668353 where: bonds (distance) C4'-P energy: -55.645 bonds (distance) P-C4' energy: -52.374 flat angles C4'-P-C4' energy: -52.423 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -43.271 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1130.663192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.663192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.966078 (E_RNA) where: Base-Base interactions energy: -788.660 where: short stacking energy: -320.784 Base-Backbone interact. energy: -1.386 local terms energy: -342.920559 where: bonds (distance) C4'-P energy: -63.183 bonds (distance) P-C4' energy: -69.107 flat angles C4'-P-C4' energy: -68.327 flat angles P-C4'-P energy: -54.248 tors. eta vs tors. theta energy: -88.056 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1130.441648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.441648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.575930 (E_RNA) where: Base-Base interactions energy: -781.767 where: short stacking energy: -329.329 Base-Backbone interact. energy: -0.517 local terms energy: -354.291806 where: bonds (distance) C4'-P energy: -67.140 bonds (distance) P-C4' energy: -69.616 flat angles C4'-P-C4' energy: -76.215 flat angles P-C4'-P energy: -47.852 tors. eta vs tors. theta energy: -93.469 Dist. restrs. and SS energy: 6.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1047.214512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.214512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.434317 (E_RNA) where: Base-Base interactions energy: -717.637 where: short stacking energy: -307.386 Base-Backbone interact. energy: -0.347 local terms energy: -336.449516 where: bonds (distance) C4'-P energy: -59.633 bonds (distance) P-C4' energy: -66.047 flat angles C4'-P-C4' energy: -68.402 flat angles P-C4'-P energy: -42.972 tors. eta vs tors. theta energy: -99.395 Dist. restrs. and SS energy: 7.220 (S_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: 283 Temperature: 1.050000 Total energy: -972.955073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.955073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.960218 (E_RNA) where: Base-Base interactions energy: -651.498 where: short stacking energy: -286.742 Base-Backbone interact. energy: -1.948 local terms energy: -321.514213 where: bonds (distance) C4'-P energy: -61.176 bonds (distance) P-C4' energy: -58.570 flat angles C4'-P-C4' energy: -71.912 flat angles P-C4'-P energy: -49.740 tors. eta vs tors. theta energy: -80.117 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -965.280516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.280516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.538927 (E_RNA) where: Base-Base interactions energy: -665.440 where: short stacking energy: -271.151 Base-Backbone interact. energy: 2.121 local terms energy: -308.219918 where: bonds (distance) C4'-P energy: -58.216 bonds (distance) P-C4' energy: -60.241 flat angles C4'-P-C4' energy: -67.896 flat angles P-C4'-P energy: -40.270 tors. eta vs tors. theta energy: -81.596 Dist. restrs. and SS energy: 6.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -935.215644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.215644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.621330 (E_RNA) where: Base-Base interactions energy: -642.057 where: short stacking energy: -261.364 Base-Backbone interact. energy: -0.960 local terms energy: -292.604469 where: bonds (distance) C4'-P energy: -51.718 bonds (distance) P-C4' energy: -57.827 flat angles C4'-P-C4' energy: -57.889 flat angles P-C4'-P energy: -52.384 tors. eta vs tors. theta energy: -72.785 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -835.868805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.868805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.983637 (E_RNA) where: Base-Base interactions energy: -557.147 where: short stacking energy: -254.198 Base-Backbone interact. energy: -0.401 local terms energy: -279.435380 where: bonds (distance) C4'-P energy: -60.808 bonds (distance) P-C4' energy: -56.263 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -40.163 tors. eta vs tors. theta energy: -70.571 Dist. restrs. and SS energy: 1.115 (S_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: 283 Temperature: 1.250000 Total energy: -839.724883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.724883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.958762 (E_RNA) where: Base-Base interactions energy: -565.711 where: short stacking energy: -226.464 Base-Backbone interact. energy: -0.083 local terms energy: -276.164795 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -62.033 flat angles C4'-P-C4' energy: -60.859 flat angles P-C4'-P energy: -51.013 tors. eta vs tors. theta energy: -58.618 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -787.932729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.932729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.969824 (E_RNA) where: Base-Base interactions energy: -527.388 where: short stacking energy: -227.687 Base-Backbone interact. energy: -0.564 local terms energy: -264.018013 where: bonds (distance) C4'-P energy: -52.846 bonds (distance) P-C4' energy: -52.570 flat angles C4'-P-C4' energy: -58.937 flat angles P-C4'-P energy: -40.825 tors. eta vs tors. theta energy: -58.840 Dist. restrs. and SS energy: 4.037 (S_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: 283 Temperature: 1.350000 Total energy: -768.198689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.198689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.913439 (E_RNA) where: Base-Base interactions energy: -546.651 where: short stacking energy: -224.024 Base-Backbone interact. energy: -0.761 local terms energy: -221.501611 where: bonds (distance) C4'-P energy: -43.969 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -60.188 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1130.992829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.992829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.469772 (E_RNA) where: Base-Base interactions energy: -787.742 where: short stacking energy: -312.290 Base-Backbone interact. energy: -2.305 local terms energy: -343.422839 where: bonds (distance) C4'-P energy: -61.760 bonds (distance) P-C4' energy: -65.821 flat angles C4'-P-C4' energy: -79.525 flat angles P-C4'-P energy: -54.685 tors. eta vs tors. theta energy: -81.632 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1109.627119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.627119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.507843 (E_RNA) where: Base-Base interactions energy: -772.746 where: short stacking energy: -309.508 Base-Backbone interact. energy: -0.534 local terms energy: -343.228464 where: bonds (distance) C4'-P energy: -61.375 bonds (distance) P-C4' energy: -65.093 flat angles C4'-P-C4' energy: -70.654 flat angles P-C4'-P energy: -50.086 tors. eta vs tors. theta energy: -96.020 Dist. restrs. and SS energy: 6.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1049.838223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.838223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.686897 (E_RNA) where: Base-Base interactions energy: -726.795 where: short stacking energy: -309.456 Base-Backbone interact. energy: -0.972 local terms energy: -327.919407 where: bonds (distance) C4'-P energy: -58.084 bonds (distance) P-C4' energy: -66.731 flat angles C4'-P-C4' energy: -62.392 flat angles P-C4'-P energy: -51.934 tors. eta vs tors. theta energy: -88.778 Dist. restrs. and SS energy: 5.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -975.782410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.782410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.818655 (E_RNA) where: Base-Base interactions energy: -641.592 where: short stacking energy: -268.650 Base-Backbone interact. energy: -0.225 local terms energy: -336.001460 where: bonds (distance) C4'-P energy: -66.634 bonds (distance) P-C4' energy: -70.053 flat angles C4'-P-C4' energy: -69.896 flat angles P-C4'-P energy: -51.961 tors. eta vs tors. theta energy: -77.458 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -959.362285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.362285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.015295 (E_RNA) where: Base-Base interactions energy: -647.416 where: short stacking energy: -274.992 Base-Backbone interact. energy: -0.741 local terms energy: -316.858253 where: bonds (distance) C4'-P energy: -62.727 bonds (distance) P-C4' energy: -64.060 flat angles C4'-P-C4' energy: -61.140 flat angles P-C4'-P energy: -48.836 tors. eta vs tors. theta energy: -80.096 Dist. restrs. and SS energy: 5.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -946.816711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.816711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.476037 (E_RNA) where: Base-Base interactions energy: -644.524 where: short stacking energy: -261.132 Base-Backbone interact. energy: -0.887 local terms energy: -302.064771 where: bonds (distance) C4'-P energy: -53.491 bonds (distance) P-C4' energy: -68.294 flat angles C4'-P-C4' energy: -72.065 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -76.447 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -856.730492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.730492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.524634 (E_RNA) where: Base-Base interactions energy: -583.329 where: short stacking energy: -232.542 Base-Backbone interact. energy: 0.472 local terms energy: -275.667742 where: bonds (distance) C4'-P energy: -59.281 bonds (distance) P-C4' energy: -60.474 flat angles C4'-P-C4' energy: -56.212 flat angles P-C4'-P energy: -35.490 tors. eta vs tors. theta energy: -64.211 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -825.208130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.208130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.938970 (E_RNA) where: Base-Base interactions energy: -555.780 where: short stacking energy: -234.345 Base-Backbone interact. energy: 2.568 local terms energy: -273.727720 where: bonds (distance) C4'-P energy: -63.771 bonds (distance) P-C4' energy: -56.323 flat angles C4'-P-C4' energy: -54.803 flat angles P-C4'-P energy: -39.000 tors. eta vs tors. theta energy: -59.830 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -767.974913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.974913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.864089 (E_RNA) where: Base-Base interactions energy: -527.613 where: short stacking energy: -222.412 Base-Backbone interact. energy: -1.879 local terms energy: -240.371355 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -61.511 flat angles P-C4'-P energy: -30.569 tors. eta vs tors. theta energy: -57.736 Dist. restrs. and SS energy: 1.889 (S_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: 284 Temperature: 1.350000 Total energy: -713.194439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.194439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.752948 (E_RNA) where: Base-Base interactions energy: -476.923 where: short stacking energy: -181.797 Base-Backbone interact. energy: -3.253 local terms energy: -233.576910 where: bonds (distance) C4'-P energy: -61.194 bonds (distance) P-C4' energy: -56.407 flat angles C4'-P-C4' energy: -54.005 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -31.455 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1143.106595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.106595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.744539 (E_RNA) where: Base-Base interactions energy: -800.360 where: short stacking energy: -336.021 Base-Backbone interact. energy: -1.872 local terms energy: -342.512501 where: bonds (distance) C4'-P energy: -62.214 bonds (distance) P-C4' energy: -61.934 flat angles C4'-P-C4' energy: -70.963 flat angles P-C4'-P energy: -53.387 tors. eta vs tors. theta energy: -94.015 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1072.130620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.130620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.483292 (E_RNA) where: Base-Base interactions energy: -726.663 where: short stacking energy: -323.297 Base-Backbone interact. energy: -0.809 local terms energy: -350.011590 where: bonds (distance) C4'-P energy: -61.943 bonds (distance) P-C4' energy: -66.676 flat angles C4'-P-C4' energy: -74.952 flat angles P-C4'-P energy: -48.133 tors. eta vs tors. theta energy: -98.308 Dist. restrs. and SS energy: 5.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1072.174279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.174279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.433854 (E_RNA) where: Base-Base interactions energy: -758.400 where: short stacking energy: -302.950 Base-Backbone interact. energy: -1.199 local terms energy: -319.835150 where: bonds (distance) C4'-P energy: -59.982 bonds (distance) P-C4' energy: -61.431 flat angles C4'-P-C4' energy: -65.824 flat angles P-C4'-P energy: -41.090 tors. eta vs tors. theta energy: -91.508 Dist. restrs. and SS energy: 7.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -997.779950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.779950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.556159 (E_RNA) where: Base-Base interactions energy: -687.465 where: short stacking energy: -280.885 Base-Backbone interact. energy: -0.658 local terms energy: -316.432951 where: bonds (distance) C4'-P energy: -57.577 bonds (distance) P-C4' energy: -64.712 flat angles C4'-P-C4' energy: -64.676 flat angles P-C4'-P energy: -44.292 tors. eta vs tors. theta energy: -85.176 Dist. restrs. and SS energy: 6.776 (S_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: 285 Temperature: 1.100000 Total energy: -954.136805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.136805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.194402 (E_RNA) where: Base-Base interactions energy: -649.768 where: short stacking energy: -272.764 Base-Backbone interact. energy: -0.587 local terms energy: -309.839337 where: bonds (distance) C4'-P energy: -58.133 bonds (distance) P-C4' energy: -59.119 flat angles C4'-P-C4' energy: -72.712 flat angles P-C4'-P energy: -47.151 tors. eta vs tors. theta energy: -72.725 Dist. restrs. and SS energy: 6.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -963.719527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.719527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.209298 (E_RNA) where: Base-Base interactions energy: -654.666 where: short stacking energy: -283.652 Base-Backbone interact. energy: -0.760 local terms energy: -308.783709 where: bonds (distance) C4'-P energy: -50.820 bonds (distance) P-C4' energy: -57.189 flat angles C4'-P-C4' energy: -70.709 flat angles P-C4'-P energy: -44.991 tors. eta vs tors. theta energy: -85.075 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -891.415146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.415146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.318393 (E_RNA) where: Base-Base interactions energy: -618.369 where: short stacking energy: -247.765 Base-Backbone interact. energy: -1.486 local terms energy: -273.463662 where: bonds (distance) C4'-P energy: -61.285 bonds (distance) P-C4' energy: -52.347 flat angles C4'-P-C4' energy: -57.395 flat angles P-C4'-P energy: -41.028 tors. eta vs tors. theta energy: -61.409 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -845.749701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.749701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.974581 (E_RNA) where: Base-Base interactions energy: -566.930 where: short stacking energy: -233.501 Base-Backbone interact. energy: -1.082 local terms energy: -277.962159 where: bonds (distance) C4'-P energy: -57.450 bonds (distance) P-C4' energy: -52.805 flat angles C4'-P-C4' energy: -60.413 flat angles P-C4'-P energy: -40.211 tors. eta vs tors. theta energy: -67.083 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -727.429053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.429053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.760689 (E_RNA) where: Base-Base interactions energy: -485.813 where: short stacking energy: -207.705 Base-Backbone interact. energy: -0.503 local terms energy: -248.444701 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -59.646 flat angles C4'-P-C4' energy: -57.613 flat angles P-C4'-P energy: -44.058 tors. eta vs tors. theta energy: -43.818 Dist. restrs. and SS energy: 7.332 (S_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: 285 Temperature: 1.350000 Total energy: -718.085100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.085100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.028272 (E_RNA) where: Base-Base interactions energy: -494.517 where: short stacking energy: -204.453 Base-Backbone interact. energy: 1.891 local terms energy: -230.402721 where: bonds (distance) C4'-P energy: -58.624 bonds (distance) P-C4' energy: -56.884 flat angles C4'-P-C4' energy: -52.121 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -43.690 Dist. restrs. and SS energy: 4.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1122.429371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.429371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.731501 (E_RNA) where: Base-Base interactions energy: -772.991 where: short stacking energy: -333.537 Base-Backbone interact. energy: -2.074 local terms energy: -349.665772 where: bonds (distance) C4'-P energy: -72.019 bonds (distance) P-C4' energy: -69.597 flat angles C4'-P-C4' energy: -65.452 flat angles P-C4'-P energy: -47.125 tors. eta vs tors. theta energy: -95.472 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1073.843657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.843657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.487676 (E_RNA) where: Base-Base interactions energy: -740.125 where: short stacking energy: -317.305 Base-Backbone interact. energy: -0.370 local terms energy: -338.993205 where: bonds (distance) C4'-P energy: -62.934 bonds (distance) P-C4' energy: -56.594 flat angles C4'-P-C4' energy: -77.182 flat angles P-C4'-P energy: -46.196 tors. eta vs tors. theta energy: -96.086 Dist. restrs. and SS energy: 5.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1086.323054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.323054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.010487 (E_RNA) where: Base-Base interactions energy: -755.857 where: short stacking energy: -315.859 Base-Backbone interact. energy: -1.415 local terms energy: -335.738673 where: bonds (distance) C4'-P energy: -53.486 bonds (distance) P-C4' energy: -66.791 flat angles C4'-P-C4' energy: -70.856 flat angles P-C4'-P energy: -47.182 tors. eta vs tors. theta energy: -97.424 Dist. restrs. and SS energy: 6.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1013.541124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.541124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.646125 (E_RNA) where: Base-Base interactions energy: -700.173 where: short stacking energy: -296.694 Base-Backbone interact. energy: -1.240 local terms energy: -319.233426 where: bonds (distance) C4'-P energy: -51.884 bonds (distance) P-C4' energy: -66.862 flat angles C4'-P-C4' energy: -65.819 flat angles P-C4'-P energy: -47.627 tors. eta vs tors. theta energy: -87.042 Dist. restrs. and SS energy: 7.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -986.729171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.729171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.022508 (E_RNA) where: Base-Base interactions energy: -673.570 where: short stacking energy: -290.897 Base-Backbone interact. energy: -0.951 local terms energy: -312.501241 where: bonds (distance) C4'-P energy: -60.793 bonds (distance) P-C4' energy: -56.158 flat angles C4'-P-C4' energy: -67.658 flat angles P-C4'-P energy: -47.129 tors. eta vs tors. theta energy: -80.764 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -935.733363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.733363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.541396 (E_RNA) where: Base-Base interactions energy: -618.687 where: short stacking energy: -276.093 Base-Backbone interact. energy: -0.681 local terms energy: -324.173224 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -68.501 flat angles C4'-P-C4' energy: -72.858 flat angles P-C4'-P energy: -54.019 tors. eta vs tors. theta energy: -81.613 Dist. restrs. and SS energy: 7.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -896.719575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.719575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.641487 (E_RNA) where: Base-Base interactions energy: -609.068 where: short stacking energy: -243.947 Base-Backbone interact. energy: -1.926 local terms energy: -287.646871 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -65.222 flat angles C4'-P-C4' energy: -64.247 flat angles P-C4'-P energy: -42.989 tors. eta vs tors. theta energy: -70.008 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -837.456375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.456375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.529460 (E_RNA) where: Base-Base interactions energy: -581.146 where: short stacking energy: -256.878 Base-Backbone interact. energy: -1.061 local terms energy: -258.322578 where: bonds (distance) C4'-P energy: -50.411 bonds (distance) P-C4' energy: -49.651 flat angles C4'-P-C4' energy: -57.590 flat angles P-C4'-P energy: -40.069 tors. eta vs tors. theta energy: -60.601 Dist. restrs. and SS energy: 3.073 (S_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: 286 Temperature: 1.300000 Total energy: -745.186703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.186703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.603967 (E_RNA) where: Base-Base interactions energy: -500.728 where: short stacking energy: -202.961 Base-Backbone interact. energy: -1.544 local terms energy: -245.331969 where: bonds (distance) C4'-P energy: -52.097 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -61.009 flat angles P-C4'-P energy: -40.075 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -719.240136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.240136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.294445 (E_RNA) where: Base-Base interactions energy: -473.066 where: short stacking energy: -195.885 Base-Backbone interact. energy: 0.344 local terms energy: -248.573109 where: bonds (distance) C4'-P energy: -57.268 bonds (distance) P-C4' energy: -72.760 flat angles C4'-P-C4' energy: -42.557 flat angles P-C4'-P energy: -33.565 tors. eta vs tors. theta energy: -42.423 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1129.968476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.968476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.184027 (E_RNA) where: Base-Base interactions energy: -781.056 where: short stacking energy: -323.927 Base-Backbone interact. energy: -0.523 local terms energy: -349.605398 where: bonds (distance) C4'-P energy: -64.705 bonds (distance) P-C4' energy: -62.407 flat angles C4'-P-C4' energy: -76.746 flat angles P-C4'-P energy: -53.127 tors. eta vs tors. theta energy: -92.621 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1115.773426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.773426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.766458 (E_RNA) where: Base-Base interactions energy: -771.518 where: short stacking energy: -337.121 Base-Backbone interact. energy: 0.126 local terms energy: -351.374966 where: bonds (distance) C4'-P energy: -63.001 bonds (distance) P-C4' energy: -72.728 flat angles C4'-P-C4' energy: -73.432 flat angles P-C4'-P energy: -47.910 tors. eta vs tors. theta energy: -94.305 Dist. restrs. and SS energy: 6.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1062.522420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.522420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.690051 (E_RNA) where: Base-Base interactions energy: -732.118 where: short stacking energy: -310.256 Base-Backbone interact. energy: -0.506 local terms energy: -336.065661 where: bonds (distance) C4'-P energy: -67.865 bonds (distance) P-C4' energy: -63.242 flat angles C4'-P-C4' energy: -67.935 flat angles P-C4'-P energy: -45.500 tors. eta vs tors. theta energy: -91.523 Dist. restrs. and SS energy: 6.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1030.205632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.205632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.831970 (E_RNA) where: Base-Base interactions energy: -728.890 where: short stacking energy: -289.048 Base-Backbone interact. energy: 5.438 local terms energy: -313.379533 where: bonds (distance) C4'-P energy: -63.134 bonds (distance) P-C4' energy: -52.982 flat angles C4'-P-C4' energy: -69.537 flat angles P-C4'-P energy: -45.555 tors. eta vs tors. theta energy: -82.172 Dist. restrs. and SS energy: 6.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -946.163526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.163526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.435821 (E_RNA) where: Base-Base interactions energy: -653.817 where: short stacking energy: -267.869 Base-Backbone interact. energy: -0.588 local terms energy: -292.030240 where: bonds (distance) C4'-P energy: -53.574 bonds (distance) P-C4' energy: -53.471 flat angles C4'-P-C4' energy: -62.289 flat angles P-C4'-P energy: -45.792 tors. eta vs tors. theta energy: -76.904 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -928.158046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.158046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.070382 (E_RNA) where: Base-Base interactions energy: -637.945 where: short stacking energy: -280.428 Base-Backbone interact. energy: -0.944 local terms energy: -296.180863 where: bonds (distance) C4'-P energy: -65.271 bonds (distance) P-C4' energy: -53.644 flat angles C4'-P-C4' energy: -60.107 flat angles P-C4'-P energy: -40.776 tors. eta vs tors. theta energy: -76.384 Dist. restrs. and SS energy: 6.912 (S_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: 287 Temperature: 1.200000 Total energy: -887.839390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.839390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.254898 (E_RNA) where: Base-Base interactions energy: -605.103 where: short stacking energy: -256.038 Base-Backbone interact. energy: -3.131 local terms energy: -282.020777 where: bonds (distance) C4'-P energy: -52.125 bonds (distance) P-C4' energy: -63.137 flat angles C4'-P-C4' energy: -58.040 flat angles P-C4'-P energy: -49.025 tors. eta vs tors. theta energy: -59.694 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -807.518854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.518854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.709357 (E_RNA) where: Base-Base interactions energy: -535.989 where: short stacking energy: -221.262 Base-Backbone interact. energy: -1.019 local terms energy: -275.701455 where: bonds (distance) C4'-P energy: -51.907 bonds (distance) P-C4' energy: -57.829 flat angles C4'-P-C4' energy: -61.213 flat angles P-C4'-P energy: -48.645 tors. eta vs tors. theta energy: -56.108 Dist. restrs. and SS energy: 5.191 (S_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: 287 Temperature: 1.300000 Total energy: -780.160854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.160854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.588101 (E_RNA) where: Base-Base interactions energy: -520.548 where: short stacking energy: -226.566 Base-Backbone interact. energy: 0.322 local terms energy: -262.361432 where: bonds (distance) C4'-P energy: -48.492 bonds (distance) P-C4' energy: -51.917 flat angles C4'-P-C4' energy: -60.538 flat angles P-C4'-P energy: -41.388 tors. eta vs tors. theta energy: -60.026 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -705.661715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.661715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.996973 (E_RNA) where: Base-Base interactions energy: -470.840 where: short stacking energy: -191.330 Base-Backbone interact. energy: 0.083 local terms energy: -240.240617 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -67.974 flat angles C4'-P-C4' energy: -52.342 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 5.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1131.535598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.535598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.222257 (E_RNA) where: Base-Base interactions energy: -796.357 where: short stacking energy: -339.887 Base-Backbone interact. energy: -0.417 local terms energy: -340.448473 where: bonds (distance) C4'-P energy: -55.637 bonds (distance) P-C4' energy: -70.951 flat angles C4'-P-C4' energy: -78.687 flat angles P-C4'-P energy: -50.758 tors. eta vs tors. theta energy: -84.415 Dist. restrs. and SS energy: 5.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1109.237717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.237717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.279249 (E_RNA) where: Base-Base interactions energy: -764.050 where: short stacking energy: -322.632 Base-Backbone interact. energy: 1.821 local terms energy: -349.049863 where: bonds (distance) C4'-P energy: -66.941 bonds (distance) P-C4' energy: -63.658 flat angles C4'-P-C4' energy: -77.363 flat angles P-C4'-P energy: -53.324 tors. eta vs tors. theta energy: -87.763 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1053.060614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.060614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.462289 (E_RNA) where: Base-Base interactions energy: -740.638 where: short stacking energy: -323.672 Base-Backbone interact. energy: -0.385 local terms energy: -318.439478 where: bonds (distance) C4'-P energy: -54.500 bonds (distance) P-C4' energy: -51.202 flat angles C4'-P-C4' energy: -64.449 flat angles P-C4'-P energy: -45.919 tors. eta vs tors. theta energy: -102.370 Dist. restrs. and SS energy: 6.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -969.280232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.280232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.285707 (E_RNA) where: Base-Base interactions energy: -670.658 where: short stacking energy: -283.388 Base-Backbone interact. energy: -0.562 local terms energy: -303.066397 where: bonds (distance) C4'-P energy: -52.216 bonds (distance) P-C4' energy: -57.737 flat angles C4'-P-C4' energy: -66.836 flat angles P-C4'-P energy: -49.387 tors. eta vs tors. theta energy: -76.890 Dist. restrs. and SS energy: 5.005 (S_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: 288 Temperature: 1.100000 Total energy: -960.277799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.277799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.854833 (E_RNA) where: Base-Base interactions energy: -634.184 where: short stacking energy: -274.247 Base-Backbone interact. energy: -0.255 local terms energy: -332.416107 where: bonds (distance) C4'-P energy: -63.226 bonds (distance) P-C4' energy: -58.036 flat angles C4'-P-C4' energy: -79.306 flat angles P-C4'-P energy: -47.448 tors. eta vs tors. theta energy: -84.400 Dist. restrs. and SS energy: 6.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -903.745864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.745864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.166834 (E_RNA) where: Base-Base interactions energy: -613.741 where: short stacking energy: -262.646 Base-Backbone interact. energy: 1.351 local terms energy: -291.777172 where: bonds (distance) C4'-P energy: -58.078 bonds (distance) P-C4' energy: -63.049 flat angles C4'-P-C4' energy: -55.695 flat angles P-C4'-P energy: -44.894 tors. eta vs tors. theta energy: -70.061 Dist. restrs. and SS energy: 0.421 (S_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: 288 Temperature: 1.200000 Total energy: -883.936576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.936576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.598466 (E_RNA) where: Base-Base interactions energy: -601.537 where: short stacking energy: -247.675 Base-Backbone interact. energy: -0.856 local terms energy: -283.205564 where: bonds (distance) C4'-P energy: -51.868 bonds (distance) P-C4' energy: -61.894 flat angles C4'-P-C4' energy: -58.197 flat angles P-C4'-P energy: -38.900 tors. eta vs tors. theta energy: -72.346 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -802.596168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.596168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.975280 (E_RNA) where: Base-Base interactions energy: -546.280 where: short stacking energy: -227.102 Base-Backbone interact. energy: -0.645 local terms energy: -256.050709 where: bonds (distance) C4'-P energy: -53.692 bonds (distance) P-C4' energy: -52.685 flat angles C4'-P-C4' energy: -52.928 flat angles P-C4'-P energy: -36.841 tors. eta vs tors. theta energy: -59.905 Dist. restrs. and SS energy: 0.379 (S_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: 288 Temperature: 1.300000 Total energy: -834.446821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.446821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.459901 (E_RNA) where: Base-Base interactions energy: -586.263 where: short stacking energy: -252.156 Base-Backbone interact. energy: -0.362 local terms energy: -249.834240 where: bonds (distance) C4'-P energy: -49.312 bonds (distance) P-C4' energy: -45.503 flat angles C4'-P-C4' energy: -52.134 flat angles P-C4'-P energy: -35.477 tors. eta vs tors. theta energy: -67.408 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -699.644074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.644074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.150852 (E_RNA) where: Base-Base interactions energy: -497.437 where: short stacking energy: -210.083 Base-Backbone interact. energy: 1.678 local terms energy: -207.391823 where: bonds (distance) C4'-P energy: -37.286 bonds (distance) P-C4' energy: -38.454 flat angles C4'-P-C4' energy: -52.956 flat angles P-C4'-P energy: -36.026 tors. eta vs tors. theta energy: -42.670 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1129.602703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.602703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.783404 (E_RNA) where: Base-Base interactions energy: -786.225 where: short stacking energy: -299.694 Base-Backbone interact. energy: -1.666 local terms energy: -347.892799 where: bonds (distance) C4'-P energy: -65.954 bonds (distance) P-C4' energy: -70.236 flat angles C4'-P-C4' energy: -73.837 flat angles P-C4'-P energy: -45.672 tors. eta vs tors. theta energy: -92.193 Dist. restrs. and SS energy: 6.181 (S_DIST_RNA) chem. 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: -1112.678264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.678264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.079662 (E_RNA) where: Base-Base interactions energy: -780.066 where: short stacking energy: -326.155 Base-Backbone interact. energy: -2.565 local terms energy: -331.448303 where: bonds (distance) C4'-P energy: -58.599 bonds (distance) P-C4' energy: -58.597 flat angles C4'-P-C4' energy: -71.462 flat angles P-C4'-P energy: -51.639 tors. eta vs tors. theta energy: -91.151 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1061.330710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.330710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.691114 (E_RNA) where: Base-Base interactions energy: -721.147 where: short stacking energy: -310.708 Base-Backbone interact. energy: -0.448 local terms energy: -345.095371 where: bonds (distance) C4'-P energy: -62.167 bonds (distance) P-C4' energy: -69.585 flat angles C4'-P-C4' energy: -74.275 flat angles P-C4'-P energy: -48.027 tors. eta vs tors. theta energy: -91.041 Dist. restrs. and SS energy: 5.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -978.850097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.850097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.521556 (E_RNA) where: Base-Base interactions energy: -661.187 where: short stacking energy: -299.791 Base-Backbone interact. energy: 3.033 local terms energy: -327.367727 where: bonds (distance) C4'-P energy: -63.865 bonds (distance) P-C4' energy: -63.857 flat angles C4'-P-C4' energy: -64.918 flat angles P-C4'-P energy: -51.115 tors. eta vs tors. theta energy: -83.613 Dist. restrs. and SS energy: 6.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -968.985240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.985240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.978941 (E_RNA) where: Base-Base interactions energy: -671.221 where: short stacking energy: -288.088 Base-Backbone interact. energy: 0.586 local terms energy: -305.343335 where: bonds (distance) C4'-P energy: -55.170 bonds (distance) P-C4' energy: -67.007 flat angles C4'-P-C4' energy: -69.687 flat angles P-C4'-P energy: -35.816 tors. eta vs tors. theta energy: -77.663 Dist. restrs. and SS energy: 6.994 (S_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: 289 Temperature: 1.150000 Total energy: -920.130442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.130442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.880950 (E_RNA) where: Base-Base interactions energy: -632.951 where: short stacking energy: -261.613 Base-Backbone interact. energy: 0.463 local terms energy: -289.393216 where: bonds (distance) C4'-P energy: -45.957 bonds (distance) P-C4' energy: -55.662 flat angles C4'-P-C4' energy: -68.273 flat angles P-C4'-P energy: -50.598 tors. eta vs tors. theta energy: -68.903 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. 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: -856.815208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.815208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.765473 (E_RNA) where: Base-Base interactions energy: -588.932 where: short stacking energy: -241.766 Base-Backbone interact. energy: -1.380 local terms energy: -267.453462 where: bonds (distance) C4'-P energy: -47.953 bonds (distance) P-C4' energy: -55.273 flat angles C4'-P-C4' energy: -53.174 flat angles P-C4'-P energy: -39.634 tors. eta vs tors. theta energy: -71.419 Dist. restrs. and SS energy: 0.950 (S_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: 289 Temperature: 1.250000 Total energy: -853.762423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.762423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.656244 (E_RNA) where: Base-Base interactions energy: -579.562 where: short stacking energy: -247.553 Base-Backbone interact. energy: -0.533 local terms energy: -275.560885 where: bonds (distance) C4'-P energy: -54.675 bonds (distance) P-C4' energy: -55.582 flat angles C4'-P-C4' energy: -66.293 flat angles P-C4'-P energy: -33.577 tors. eta vs tors. theta energy: -65.434 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -785.577353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.577353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.058341 (E_RNA) where: Base-Base interactions energy: -541.706 where: short stacking energy: -216.620 Base-Backbone interact. energy: -0.470 local terms energy: -243.881834 where: bonds (distance) C4'-P energy: -50.098 bonds (distance) P-C4' energy: -57.282 flat angles C4'-P-C4' energy: -60.874 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -56.004 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -712.534867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.534867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.540628 (E_RNA) where: Base-Base interactions energy: -496.561 where: short stacking energy: -220.194 Base-Backbone interact. energy: -1.079 local terms energy: -220.900873 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -46.301 flat angles P-C4'-P energy: -36.570 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 6.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1134.044598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.044598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.338938 (E_RNA) where: Base-Base interactions energy: -786.067 where: short stacking energy: -325.244 Base-Backbone interact. energy: 0.032 local terms energy: -354.303580 where: bonds (distance) C4'-P energy: -56.057 bonds (distance) P-C4' energy: -71.529 flat angles C4'-P-C4' energy: -73.523 flat angles P-C4'-P energy: -56.277 tors. eta vs tors. theta energy: -96.918 Dist. restrs. and SS energy: 6.294 (S_DIST_RNA) chem. 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: -1103.817275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.817275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.208153 (E_RNA) where: Base-Base interactions energy: -761.419 where: short stacking energy: -311.763 Base-Backbone interact. energy: -1.347 local terms energy: -342.442349 where: bonds (distance) C4'-P energy: -68.106 bonds (distance) P-C4' energy: -65.745 flat angles C4'-P-C4' energy: -72.998 flat angles P-C4'-P energy: -42.703 tors. eta vs tors. theta energy: -92.890 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1071.351102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.351102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.671295 (E_RNA) where: Base-Base interactions energy: -730.029 where: short stacking energy: -306.190 Base-Backbone interact. energy: -2.075 local terms energy: -345.568002 where: bonds (distance) C4'-P energy: -62.517 bonds (distance) P-C4' energy: -60.096 flat angles C4'-P-C4' energy: -71.020 flat angles P-C4'-P energy: -52.159 tors. eta vs tors. theta energy: -99.776 Dist. restrs. and SS energy: 6.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -997.516233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.516233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.824412 (E_RNA) where: Base-Base interactions energy: -679.329 where: short stacking energy: -311.498 Base-Backbone interact. energy: -1.812 local terms energy: -322.683517 where: bonds (distance) C4'-P energy: -58.324 bonds (distance) P-C4' energy: -56.694 flat angles C4'-P-C4' energy: -55.856 flat angles P-C4'-P energy: -52.556 tors. eta vs tors. theta energy: -99.255 Dist. restrs. and SS energy: 6.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1002.963357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.963357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.364889 (E_RNA) where: Base-Base interactions energy: -691.030 where: short stacking energy: -284.858 Base-Backbone interact. energy: -2.155 local terms energy: -316.180075 where: bonds (distance) C4'-P energy: -65.728 bonds (distance) P-C4' energy: -60.365 flat angles C4'-P-C4' energy: -64.750 flat angles P-C4'-P energy: -44.045 tors. eta vs tors. theta energy: -81.292 Dist. restrs. and SS energy: 6.402 (S_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: 290 Temperature: 1.150000 Total energy: -912.797540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.797540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.689521 (E_RNA) where: Base-Base interactions energy: -628.797 where: short stacking energy: -265.594 Base-Backbone interact. energy: -1.015 local terms energy: -284.878003 where: bonds (distance) C4'-P energy: -58.781 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -64.150 flat angles P-C4'-P energy: -43.163 tors. eta vs tors. theta energy: -73.978 Dist. restrs. and SS energy: 1.892 (S_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: 290 Temperature: 1.200000 Total energy: -896.000911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.000911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.058103 (E_RNA) where: Base-Base interactions energy: -614.194 where: short stacking energy: -271.310 Base-Backbone interact. energy: 0.943 local terms energy: -284.807757 where: bonds (distance) C4'-P energy: -56.029 bonds (distance) P-C4' energy: -45.109 flat angles C4'-P-C4' energy: -63.841 flat angles P-C4'-P energy: -48.856 tors. eta vs tors. theta energy: -70.973 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. 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: -828.995832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.995832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.921835 (E_RNA) where: Base-Base interactions energy: -581.029 where: short stacking energy: -254.782 Base-Backbone interact. energy: -0.178 local terms energy: -248.714854 where: bonds (distance) C4'-P energy: -57.278 bonds (distance) P-C4' energy: -45.996 flat angles C4'-P-C4' energy: -61.397 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -57.355 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -796.093354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.093354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.728107 (E_RNA) where: Base-Base interactions energy: -534.046 where: short stacking energy: -220.057 Base-Backbone interact. energy: 0.923 local terms energy: -264.605276 where: bonds (distance) C4'-P energy: -56.833 bonds (distance) P-C4' energy: -52.208 flat angles C4'-P-C4' energy: -55.613 flat angles P-C4'-P energy: -45.428 tors. eta vs tors. theta energy: -54.523 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -717.753965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.753965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.622386 (E_RNA) where: Base-Base interactions energy: -483.690 where: short stacking energy: -204.095 Base-Backbone interact. energy: -0.150 local terms energy: -235.781909 where: bonds (distance) C4'-P energy: -54.371 bonds (distance) P-C4' energy: -46.095 flat angles C4'-P-C4' energy: -53.490 flat angles P-C4'-P energy: -35.036 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1114.979420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.979420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.731071 (E_RNA) where: Base-Base interactions energy: -773.656 where: short stacking energy: -316.049 Base-Backbone interact. energy: -0.859 local terms energy: -347.215518 where: bonds (distance) C4'-P energy: -63.337 bonds (distance) P-C4' energy: -62.832 flat angles C4'-P-C4' energy: -69.727 flat angles P-C4'-P energy: -53.781 tors. eta vs tors. theta energy: -97.539 Dist. restrs. and SS energy: 6.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1125.634263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.634263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.790892 (E_RNA) where: Base-Base interactions energy: -786.666 where: short stacking energy: -316.598 Base-Backbone interact. energy: -0.456 local terms energy: -340.668448 where: bonds (distance) C4'-P energy: -59.346 bonds (distance) P-C4' energy: -65.863 flat angles C4'-P-C4' energy: -76.589 flat angles P-C4'-P energy: -48.828 tors. eta vs tors. theta energy: -90.042 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1045.265765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.265765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.148424 (E_RNA) where: Base-Base interactions energy: -714.142 where: short stacking energy: -317.264 Base-Backbone interact. energy: -1.719 local terms energy: -336.287332 where: bonds (distance) C4'-P energy: -57.057 bonds (distance) P-C4' energy: -63.562 flat angles C4'-P-C4' energy: -71.067 flat angles P-C4'-P energy: -51.004 tors. eta vs tors. theta energy: -93.598 Dist. restrs. and SS energy: 6.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -953.880428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.880428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.442833 (E_RNA) where: Base-Base interactions energy: -654.512 where: short stacking energy: -268.687 Base-Backbone interact. energy: -1.831 local terms energy: -305.099551 where: bonds (distance) C4'-P energy: -59.929 bonds (distance) P-C4' energy: -59.019 flat angles C4'-P-C4' energy: -62.373 flat angles P-C4'-P energy: -41.860 tors. eta vs tors. theta energy: -81.918 Dist. restrs. and SS energy: 7.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -932.275586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.275586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.365095 (E_RNA) where: Base-Base interactions energy: -624.282 where: short stacking energy: -263.816 Base-Backbone interact. energy: -1.032 local terms energy: -313.050718 where: bonds (distance) C4'-P energy: -53.604 bonds (distance) P-C4' energy: -60.858 flat angles C4'-P-C4' energy: -73.910 flat angles P-C4'-P energy: -48.356 tors. eta vs tors. theta energy: -76.323 Dist. restrs. and SS energy: 6.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -926.252992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.252992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.571081 (E_RNA) where: Base-Base interactions energy: -625.664 where: short stacking energy: -257.929 Base-Backbone interact. energy: -1.598 local terms energy: -300.309352 where: bonds (distance) C4'-P energy: -62.191 bonds (distance) P-C4' energy: -57.898 flat angles C4'-P-C4' energy: -55.901 flat angles P-C4'-P energy: -50.196 tors. eta vs tors. theta energy: -74.123 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -892.675803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.675803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.615203 (E_RNA) where: Base-Base interactions energy: -644.881 where: short stacking energy: -259.266 Base-Backbone interact. energy: -0.878 local terms energy: -248.856428 where: bonds (distance) C4'-P energy: -53.045 bonds (distance) P-C4' energy: -55.950 flat angles C4'-P-C4' energy: -49.011 flat angles P-C4'-P energy: -37.870 tors. eta vs tors. theta energy: -52.981 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -789.742679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.742679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.652723 (E_RNA) where: Base-Base interactions energy: -528.115 where: short stacking energy: -226.932 Base-Backbone interact. energy: -1.862 local terms energy: -264.675978 where: bonds (distance) C4'-P energy: -53.077 bonds (distance) P-C4' energy: -57.355 flat angles C4'-P-C4' energy: -60.823 flat angles P-C4'-P energy: -37.360 tors. eta vs tors. theta energy: -56.061 Dist. restrs. and SS energy: 4.910 (S_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: 291 Temperature: 1.300000 Total energy: -774.673513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.673513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.907820 (E_RNA) where: Base-Base interactions energy: -500.213 where: short stacking energy: -217.969 Base-Backbone interact. energy: -0.765 local terms energy: -275.929224 where: bonds (distance) C4'-P energy: -64.755 bonds (distance) P-C4' energy: -54.534 flat angles C4'-P-C4' energy: -66.210 flat angles P-C4'-P energy: -43.303 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -713.310749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.310749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.686901 (E_RNA) where: Base-Base interactions energy: -481.644 where: short stacking energy: -202.572 Base-Backbone interact. energy: -0.862 local terms energy: -238.181041 where: bonds (distance) C4'-P energy: -52.769 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -52.993 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -58.022 Dist. restrs. and SS energy: 7.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1132.162736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.162736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.257659 (E_RNA) where: Base-Base interactions energy: -798.647 where: short stacking energy: -315.938 Base-Backbone interact. energy: -0.575 local terms energy: -340.035927 where: bonds (distance) C4'-P energy: -73.017 bonds (distance) P-C4' energy: -58.816 flat angles C4'-P-C4' energy: -67.187 flat angles P-C4'-P energy: -47.209 tors. eta vs tors. theta energy: -93.807 Dist. restrs. and SS energy: 7.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1118.998816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.998816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.178474 (E_RNA) where: Base-Base interactions energy: -764.949 where: short stacking energy: -310.812 Base-Backbone interact. energy: -2.091 local terms energy: -354.138265 where: bonds (distance) C4'-P energy: -63.932 bonds (distance) P-C4' energy: -71.158 flat angles C4'-P-C4' energy: -75.100 flat angles P-C4'-P energy: -51.795 tors. eta vs tors. theta energy: -92.154 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1045.278636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.278636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.489355 (E_RNA) where: Base-Base interactions energy: -722.779 where: short stacking energy: -308.005 Base-Backbone interact. energy: -1.657 local terms energy: -328.053474 where: bonds (distance) C4'-P energy: -56.616 bonds (distance) P-C4' energy: -61.754 flat angles C4'-P-C4' energy: -73.229 flat angles P-C4'-P energy: -42.256 tors. eta vs tors. theta energy: -94.199 Dist. restrs. and SS energy: 7.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -969.084464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.084464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.825700 (E_RNA) where: Base-Base interactions energy: -651.960 where: short stacking energy: -278.833 Base-Backbone interact. energy: -0.534 local terms energy: -323.331752 where: bonds (distance) C4'-P energy: -65.715 bonds (distance) P-C4' energy: -59.827 flat angles C4'-P-C4' energy: -71.653 flat angles P-C4'-P energy: -41.359 tors. eta vs tors. theta energy: -84.778 Dist. restrs. and SS energy: 6.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -976.796459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.796459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.583598 (E_RNA) where: Base-Base interactions energy: -665.026 where: short stacking energy: -301.215 Base-Backbone interact. energy: -0.140 local terms energy: -317.418257 where: bonds (distance) C4'-P energy: -63.642 bonds (distance) P-C4' energy: -52.103 flat angles C4'-P-C4' energy: -65.410 flat angles P-C4'-P energy: -55.852 tors. eta vs tors. theta energy: -80.412 Dist. restrs. and SS energy: 5.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -938.164764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.164764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.929173 (E_RNA) where: Base-Base interactions energy: -658.779 where: short stacking energy: -274.628 Base-Backbone interact. energy: 0.307 local terms energy: -281.457093 where: bonds (distance) C4'-P energy: -58.897 bonds (distance) P-C4' energy: -49.083 flat angles C4'-P-C4' energy: -70.698 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -69.837 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -866.442290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.442290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.152576 (E_RNA) where: Base-Base interactions energy: -587.443 where: short stacking energy: -241.816 Base-Backbone interact. energy: 0.787 local terms energy: -282.496095 where: bonds (distance) C4'-P energy: -60.650 bonds (distance) P-C4' energy: -53.125 flat angles C4'-P-C4' energy: -60.334 flat angles P-C4'-P energy: -41.772 tors. eta vs tors. theta energy: -66.615 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -812.318740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.318740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.809462 (E_RNA) where: Base-Base interactions energy: -559.109 where: short stacking energy: -215.665 Base-Backbone interact. energy: 1.024 local terms energy: -257.724535 where: bonds (distance) C4'-P energy: -53.777 bonds (distance) P-C4' energy: -57.434 flat angles C4'-P-C4' energy: -55.094 flat angles P-C4'-P energy: -38.133 tors. eta vs tors. theta energy: -53.287 Dist. restrs. and SS energy: 3.491 (S_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: 292 Temperature: 1.300000 Total energy: -784.632336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.632336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.496751 (E_RNA) where: Base-Base interactions energy: -513.263 where: short stacking energy: -210.864 Base-Backbone interact. energy: -1.025 local terms energy: -272.208388 where: bonds (distance) C4'-P energy: -51.311 bonds (distance) P-C4' energy: -52.573 flat angles C4'-P-C4' energy: -69.341 flat angles P-C4'-P energy: -48.550 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -698.669308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.669308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.121753 (E_RNA) where: Base-Base interactions energy: -458.920 where: short stacking energy: -191.042 Base-Backbone interact. energy: -0.534 local terms energy: -246.666931 where: bonds (distance) C4'-P energy: -59.953 bonds (distance) P-C4' energy: -52.323 flat angles C4'-P-C4' energy: -56.069 flat angles P-C4'-P energy: -39.555 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 7.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1110.833388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.833388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.989255 (E_RNA) where: Base-Base interactions energy: -778.381 where: short stacking energy: -312.269 Base-Backbone interact. energy: -1.331 local terms energy: -337.277697 where: bonds (distance) C4'-P energy: -62.002 bonds (distance) P-C4' energy: -57.717 flat angles C4'-P-C4' energy: -73.085 flat angles P-C4'-P energy: -48.564 tors. eta vs tors. theta energy: -95.910 Dist. restrs. and SS energy: 6.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1088.609517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.609517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.888957 (E_RNA) where: Base-Base interactions energy: -753.117 where: short stacking energy: -314.869 Base-Backbone interact. energy: -0.074 local terms energy: -336.698444 where: bonds (distance) C4'-P energy: -67.355 bonds (distance) P-C4' energy: -62.459 flat angles C4'-P-C4' energy: -71.410 flat angles P-C4'-P energy: -48.853 tors. eta vs tors. theta energy: -86.621 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1025.339026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.339026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.948554 (E_RNA) where: Base-Base interactions energy: -689.698 where: short stacking energy: -304.595 Base-Backbone interact. energy: -0.592 local terms energy: -341.658472 where: bonds (distance) C4'-P energy: -64.290 bonds (distance) P-C4' energy: -66.158 flat angles C4'-P-C4' energy: -72.649 flat angles P-C4'-P energy: -43.467 tors. eta vs tors. theta energy: -95.094 Dist. restrs. and SS energy: 6.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -998.774436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.774436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.238512 (E_RNA) where: Base-Base interactions energy: -673.875 where: short stacking energy: -306.371 Base-Backbone interact. energy: 1.050 local terms energy: -333.413569 where: bonds (distance) C4'-P energy: -65.701 bonds (distance) P-C4' energy: -67.079 flat angles C4'-P-C4' energy: -60.422 flat angles P-C4'-P energy: -41.951 tors. eta vs tors. theta energy: -98.260 Dist. restrs. and SS energy: 7.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -945.559065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.559065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.638517 (E_RNA) where: Base-Base interactions energy: -651.239 where: short stacking energy: -287.251 Base-Backbone interact. energy: -0.614 local terms energy: -300.785479 where: bonds (distance) C4'-P energy: -57.276 bonds (distance) P-C4' energy: -67.032 flat angles C4'-P-C4' energy: -59.099 flat angles P-C4'-P energy: -36.571 tors. eta vs tors. theta energy: -80.807 Dist. restrs. and SS energy: 7.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -941.645312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.645312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.739336 (E_RNA) where: Base-Base interactions energy: -651.665 where: short stacking energy: -270.765 Base-Backbone interact. energy: -1.265 local terms energy: -290.809504 where: bonds (distance) C4'-P energy: -61.129 bonds (distance) P-C4' energy: -58.134 flat angles C4'-P-C4' energy: -64.273 flat angles P-C4'-P energy: -35.317 tors. eta vs tors. theta energy: -71.956 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -881.970541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.970541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.852813 (E_RNA) where: Base-Base interactions energy: -614.205 where: short stacking energy: -249.317 Base-Backbone interact. energy: 0.708 local terms energy: -275.355862 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -51.134 flat angles C4'-P-C4' energy: -55.479 flat angles P-C4'-P energy: -52.535 tors. eta vs tors. theta energy: -71.107 Dist. restrs. and SS energy: 6.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -793.024053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.024053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.471937 (E_RNA) where: Base-Base interactions energy: -527.512 where: short stacking energy: -226.996 Base-Backbone interact. energy: -0.516 local terms energy: -268.444183 where: bonds (distance) C4'-P energy: -50.470 bonds (distance) P-C4' energy: -52.649 flat angles C4'-P-C4' energy: -63.158 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -70.651 Dist. restrs. and SS energy: 3.448 (S_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: -772.570519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.570519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.641966 (E_RNA) where: Base-Base interactions energy: -523.192 where: short stacking energy: -232.217 Base-Backbone interact. energy: -1.629 local terms energy: -250.821460 where: bonds (distance) C4'-P energy: -62.948 bonds (distance) P-C4' energy: -54.791 flat angles C4'-P-C4' energy: -42.460 flat angles P-C4'-P energy: -36.557 tors. eta vs tors. theta energy: -54.066 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -729.760743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.760743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.572368 (E_RNA) where: Base-Base interactions energy: -481.796 where: short stacking energy: -196.366 Base-Backbone interact. energy: -0.065 local terms energy: -251.711230 where: bonds (distance) C4'-P energy: -58.267 bonds (distance) P-C4' energy: -50.939 flat angles C4'-P-C4' energy: -50.228 flat angles P-C4'-P energy: -41.314 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1126.242670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.242670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.263018 (E_RNA) where: Base-Base interactions energy: -782.737 where: short stacking energy: -317.751 Base-Backbone interact. energy: -0.679 local terms energy: -348.847041 where: bonds (distance) C4'-P energy: -65.504 bonds (distance) P-C4' energy: -70.031 flat angles C4'-P-C4' energy: -73.026 flat angles P-C4'-P energy: -51.162 tors. eta vs tors. theta energy: -89.125 Dist. restrs. and SS energy: 6.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1097.976182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.976182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.816885 (E_RNA) where: Base-Base interactions energy: -751.215 where: short stacking energy: -315.605 Base-Backbone interact. energy: -0.033 local terms energy: -348.569093 where: bonds (distance) C4'-P energy: -63.567 bonds (distance) P-C4' energy: -65.749 flat angles C4'-P-C4' energy: -74.738 flat angles P-C4'-P energy: -55.210 tors. eta vs tors. theta energy: -89.306 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1024.868399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.868399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.393756 (E_RNA) where: Base-Base interactions energy: -707.601 where: short stacking energy: -316.227 Base-Backbone interact. energy: -0.290 local terms energy: -323.502907 where: bonds (distance) C4'-P energy: -53.201 bonds (distance) P-C4' energy: -64.310 flat angles C4'-P-C4' energy: -65.576 flat angles P-C4'-P energy: -50.484 tors. eta vs tors. theta energy: -89.933 Dist. restrs. and SS energy: 6.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1028.558399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.558399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.857107 (E_RNA) where: Base-Base interactions energy: -705.319 where: short stacking energy: -305.544 Base-Backbone interact. energy: 0.286 local terms energy: -329.824067 where: bonds (distance) C4'-P energy: -56.128 bonds (distance) P-C4' energy: -59.712 flat angles C4'-P-C4' energy: -69.358 flat angles P-C4'-P energy: -53.675 tors. eta vs tors. theta energy: -90.950 Dist. restrs. and SS energy: 6.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -960.534947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.534947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.552380 (E_RNA) where: Base-Base interactions energy: -654.697 where: short stacking energy: -283.913 Base-Backbone interact. energy: -0.936 local terms energy: -310.918703 where: bonds (distance) C4'-P energy: -70.758 bonds (distance) P-C4' energy: -53.007 flat angles C4'-P-C4' energy: -67.240 flat angles P-C4'-P energy: -37.618 tors. eta vs tors. theta energy: -82.295 Dist. restrs. and SS energy: 6.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -890.416142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.416142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.907989 (E_RNA) where: Base-Base interactions energy: -608.293 where: short stacking energy: -247.220 Base-Backbone interact. energy: 2.437 local terms energy: -287.051441 where: bonds (distance) C4'-P energy: -56.686 bonds (distance) P-C4' energy: -62.171 flat angles C4'-P-C4' energy: -60.081 flat angles P-C4'-P energy: -42.760 tors. eta vs tors. theta energy: -65.354 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -920.780625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.780625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.882330 (E_RNA) where: Base-Base interactions energy: -627.305 where: short stacking energy: -265.337 Base-Backbone interact. energy: -1.088 local terms energy: -299.489126 where: bonds (distance) C4'-P energy: -59.972 bonds (distance) P-C4' energy: -59.596 flat angles C4'-P-C4' energy: -67.495 flat angles P-C4'-P energy: -37.142 tors. eta vs tors. theta energy: -75.285 Dist. restrs. and SS energy: 7.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -744.052148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.052148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.400770 (E_RNA) where: Base-Base interactions energy: -507.646 where: short stacking energy: -209.533 Base-Backbone interact. energy: -1.419 local terms energy: -243.335084 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -63.017 flat angles C4'-P-C4' energy: -50.126 flat angles P-C4'-P energy: -36.609 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 8.349 (S_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: -794.697703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.697703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.351273 (E_RNA) where: Base-Base interactions energy: -547.886 where: short stacking energy: -241.960 Base-Backbone interact. energy: 0.530 local terms energy: -247.995434 where: bonds (distance) C4'-P energy: -37.361 bonds (distance) P-C4' energy: -47.987 flat angles C4'-P-C4' energy: -62.130 flat angles P-C4'-P energy: -40.211 tors. eta vs tors. theta energy: -60.307 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -724.155957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.155957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.079064 (E_RNA) where: Base-Base interactions energy: -489.974 where: short stacking energy: -205.785 Base-Backbone interact. energy: -1.822 local terms energy: -234.283280 where: bonds (distance) C4'-P energy: -48.445 bonds (distance) P-C4' energy: -55.445 flat angles C4'-P-C4' energy: -49.878 flat angles P-C4'-P energy: -38.072 tors. eta vs tors. theta energy: -42.443 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1118.127470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.127470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.990701 (E_RNA) where: Base-Base interactions energy: -798.557 where: short stacking energy: -330.897 Base-Backbone interact. energy: 0.084 local terms energy: -326.517110 where: bonds (distance) C4'-P energy: -59.839 bonds (distance) P-C4' energy: -64.913 flat angles C4'-P-C4' energy: -67.142 flat angles P-C4'-P energy: -42.045 tors. eta vs tors. theta energy: -92.578 Dist. restrs. and SS energy: 6.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1102.059305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.059305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.195813 (E_RNA) where: Base-Base interactions energy: -795.714 where: short stacking energy: -297.672 Base-Backbone interact. energy: -1.306 local terms energy: -306.176266 where: bonds (distance) C4'-P energy: -62.878 bonds (distance) P-C4' energy: -55.238 flat angles C4'-P-C4' energy: -64.293 flat angles P-C4'-P energy: -48.364 tors. eta vs tors. theta energy: -75.402 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -997.479075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.479075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.619469 (E_RNA) where: Base-Base interactions energy: -685.306 where: short stacking energy: -317.925 Base-Backbone interact. energy: -0.350 local terms energy: -317.963585 where: bonds (distance) C4'-P energy: -52.032 bonds (distance) P-C4' energy: -53.148 flat angles C4'-P-C4' energy: -69.129 flat angles P-C4'-P energy: -46.419 tors. eta vs tors. theta energy: -97.235 Dist. restrs. and SS energy: 6.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1019.768343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.768343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.141051 (E_RNA) where: Base-Base interactions energy: -696.391 where: short stacking energy: -304.425 Base-Backbone interact. energy: -0.096 local terms energy: -329.654632 where: bonds (distance) C4'-P energy: -61.980 bonds (distance) P-C4' energy: -56.225 flat angles C4'-P-C4' energy: -72.725 flat angles P-C4'-P energy: -49.164 tors. eta vs tors. theta energy: -89.561 Dist. restrs. and SS energy: 6.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -934.447697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.447697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.602490 (E_RNA) where: Base-Base interactions energy: -640.369 where: short stacking energy: -266.562 Base-Backbone interact. energy: 1.595 local terms energy: -302.829164 where: bonds (distance) C4'-P energy: -56.647 bonds (distance) P-C4' energy: -57.929 flat angles C4'-P-C4' energy: -67.721 flat angles P-C4'-P energy: -47.573 tors. eta vs tors. theta energy: -72.958 Dist. restrs. and SS energy: 7.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -888.672203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.672203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.312128 (E_RNA) where: Base-Base interactions energy: -615.337 where: short stacking energy: -256.379 Base-Backbone interact. energy: -1.363 local terms energy: -273.612016 where: bonds (distance) C4'-P energy: -61.877 bonds (distance) P-C4' energy: -50.279 flat angles C4'-P-C4' energy: -53.670 flat angles P-C4'-P energy: -40.223 tors. eta vs tors. theta energy: -67.563 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -891.126942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.126942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.662431 (E_RNA) where: Base-Base interactions energy: -598.136 where: short stacking energy: -251.887 Base-Backbone interact. energy: 1.411 local terms energy: -298.937341 where: bonds (distance) C4'-P energy: -56.752 bonds (distance) P-C4' energy: -62.220 flat angles C4'-P-C4' energy: -60.841 flat angles P-C4'-P energy: -40.989 tors. eta vs tors. theta energy: -78.135 Dist. restrs. and SS energy: 4.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -812.203924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.203924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.701027 (E_RNA) where: Base-Base interactions energy: -558.497 where: short stacking energy: -236.341 Base-Backbone interact. energy: 2.225 local terms energy: -257.429097 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -57.862 flat angles C4'-P-C4' energy: -62.186 flat angles P-C4'-P energy: -39.717 tors. eta vs tors. theta energy: -59.599 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -743.631125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.631125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.711796 (E_RNA) where: Base-Base interactions energy: -505.437 where: short stacking energy: -225.491 Base-Backbone interact. energy: 0.434 local terms energy: -244.707974 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -55.428 flat angles C4'-P-C4' energy: -57.571 flat angles P-C4'-P energy: -40.292 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: 6.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -712.218340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.218340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.995373 (E_RNA) where: Base-Base interactions energy: -492.108 where: short stacking energy: -199.401 Base-Backbone interact. energy: -0.512 local terms energy: -230.375966 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -67.163 flat angles C4'-P-C4' energy: -59.370 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 10.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1128.801711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.801711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.448433 (E_RNA) where: Base-Base interactions energy: -788.847 where: short stacking energy: -321.809 Base-Backbone interact. energy: -1.493 local terms energy: -345.108235 where: bonds (distance) C4'-P energy: -65.542 bonds (distance) P-C4' energy: -70.906 flat angles C4'-P-C4' energy: -66.716 flat angles P-C4'-P energy: -45.865 tors. eta vs tors. theta energy: -96.079 Dist. restrs. and SS energy: 6.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1080.278496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.278496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.930765 (E_RNA) where: Base-Base interactions energy: -760.536 where: short stacking energy: -292.275 Base-Backbone interact. energy: -0.055 local terms energy: -321.339187 where: bonds (distance) C4'-P energy: -58.914 bonds (distance) P-C4' energy: -63.902 flat angles C4'-P-C4' energy: -67.303 flat angles P-C4'-P energy: -49.663 tors. eta vs tors. theta energy: -81.558 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1043.662276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.662276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.148475 (E_RNA) where: Base-Base interactions energy: -719.500 where: short stacking energy: -309.135 Base-Backbone interact. energy: -0.769 local terms energy: -330.878871 where: bonds (distance) C4'-P energy: -61.170 bonds (distance) P-C4' energy: -59.463 flat angles C4'-P-C4' energy: -73.206 flat angles P-C4'-P energy: -50.150 tors. eta vs tors. theta energy: -86.890 Dist. restrs. and SS energy: 7.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -974.789778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.789778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.751518 (E_RNA) where: Base-Base interactions energy: -673.068 where: short stacking energy: -308.662 Base-Backbone interact. energy: -1.658 local terms energy: -307.025153 where: bonds (distance) C4'-P energy: -51.152 bonds (distance) P-C4' energy: -59.639 flat angles C4'-P-C4' energy: -63.871 flat angles P-C4'-P energy: -44.649 tors. eta vs tors. theta energy: -87.714 Dist. restrs. and SS energy: 6.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -943.272561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.272561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.728389 (E_RNA) where: Base-Base interactions energy: -628.774 where: short stacking energy: -276.582 Base-Backbone interact. energy: -1.509 local terms energy: -318.445565 where: bonds (distance) C4'-P energy: -60.529 bonds (distance) P-C4' energy: -64.460 flat angles C4'-P-C4' energy: -66.300 flat angles P-C4'-P energy: -45.174 tors. eta vs tors. theta energy: -81.983 Dist. restrs. and SS energy: 5.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -897.102111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.102111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.605432 (E_RNA) where: Base-Base interactions energy: -619.547 where: short stacking energy: -260.811 Base-Backbone interact. energy: -0.876 local terms energy: -278.182741 where: bonds (distance) C4'-P energy: -52.837 bonds (distance) P-C4' energy: -63.094 flat angles C4'-P-C4' energy: -68.771 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -62.513 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -904.463581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.463581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.128816 (E_RNA) where: Base-Base interactions energy: -609.765 where: short stacking energy: -272.591 Base-Backbone interact. energy: -1.150 local terms energy: -300.213276 where: bonds (distance) C4'-P energy: -62.810 bonds (distance) P-C4' energy: -59.344 flat angles C4'-P-C4' energy: -63.028 flat angles P-C4'-P energy: -35.976 tors. eta vs tors. theta energy: -79.054 Dist. restrs. and SS energy: 6.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -852.972486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.972486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.502685 (E_RNA) where: Base-Base interactions energy: -576.321 where: short stacking energy: -239.727 Base-Backbone interact. energy: -0.662 local terms energy: -276.520495 where: bonds (distance) C4'-P energy: -50.945 bonds (distance) P-C4' energy: -54.094 flat angles C4'-P-C4' energy: -63.804 flat angles P-C4'-P energy: -38.976 tors. eta vs tors. theta energy: -68.701 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -760.102196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.102196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.407055 (E_RNA) where: Base-Base interactions energy: -496.867 where: short stacking energy: -217.195 Base-Backbone interact. energy: -1.152 local terms energy: -263.388074 where: bonds (distance) C4'-P energy: -46.540 bonds (distance) P-C4' energy: -64.802 flat angles C4'-P-C4' energy: -57.638 flat angles P-C4'-P energy: -39.835 tors. eta vs tors. theta energy: -54.573 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -706.741975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.741975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.245873 (E_RNA) where: Base-Base interactions energy: -478.225 where: short stacking energy: -199.758 Base-Backbone interact. energy: -1.364 local terms energy: -235.657454 where: bonds (distance) C4'-P energy: -56.042 bonds (distance) P-C4' energy: -52.857 flat angles C4'-P-C4' energy: -62.858 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: 8.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1124.540962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.540962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.312298 (E_RNA) where: Base-Base interactions energy: -783.775 where: short stacking energy: -320.391 Base-Backbone interact. energy: -0.821 local terms energy: -346.716367 where: bonds (distance) C4'-P energy: -62.727 bonds (distance) P-C4' energy: -72.448 flat angles C4'-P-C4' energy: -69.373 flat angles P-C4'-P energy: -47.918 tors. eta vs tors. theta energy: -94.251 Dist. restrs. and SS energy: 6.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1116.557658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.557658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.597624 (E_RNA) where: Base-Base interactions energy: -779.065 where: short stacking energy: -314.957 Base-Backbone interact. energy: -2.492 local terms energy: -337.040407 where: bonds (distance) C4'-P energy: -58.435 bonds (distance) P-C4' energy: -59.834 flat angles C4'-P-C4' energy: -72.888 flat angles P-C4'-P energy: -48.332 tors. eta vs tors. theta energy: -97.552 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1064.456723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.456723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.303173 (E_RNA) where: Base-Base interactions energy: -731.748 where: short stacking energy: -324.668 Base-Backbone interact. energy: 3.246 local terms energy: -341.801224 where: bonds (distance) C4'-P energy: -70.577 bonds (distance) P-C4' energy: -62.468 flat angles C4'-P-C4' energy: -64.746 flat angles P-C4'-P energy: -47.258 tors. eta vs tors. theta energy: -96.754 Dist. restrs. and SS energy: 5.846 (S_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: 297 Temperature: 1.050000 Total energy: -972.487195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.487195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.512419 (E_RNA) where: Base-Base interactions energy: -646.270 where: short stacking energy: -289.901 Base-Backbone interact. energy: -0.527 local terms energy: -331.716083 where: bonds (distance) C4'-P energy: -62.545 bonds (distance) P-C4' energy: -71.543 flat angles C4'-P-C4' energy: -68.985 flat angles P-C4'-P energy: -38.676 tors. eta vs tors. theta energy: -89.966 Dist. restrs. and SS energy: 6.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -942.197959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.197959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.180022 (E_RNA) where: Base-Base interactions energy: -664.482 where: short stacking energy: -279.308 Base-Backbone interact. energy: -0.666 local terms energy: -284.031687 where: bonds (distance) C4'-P energy: -56.860 bonds (distance) P-C4' energy: -56.980 flat angles C4'-P-C4' energy: -63.543 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -81.073 Dist. restrs. and SS energy: 6.982 (S_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: 297 Temperature: 1.150000 Total energy: -915.977380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.977380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.919775 (E_RNA) where: Base-Base interactions energy: -640.278 where: short stacking energy: -261.120 Base-Backbone interact. energy: -0.469 local terms energy: -281.172559 where: bonds (distance) C4'-P energy: -52.729 bonds (distance) P-C4' energy: -49.513 flat angles C4'-P-C4' energy: -67.208 flat angles P-C4'-P energy: -36.751 tors. eta vs tors. theta energy: -74.972 Dist. restrs. and SS energy: 5.942 (S_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: 297 Temperature: 1.200000 Total energy: -884.673116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.673116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.854138 (E_RNA) where: Base-Base interactions energy: -597.483 where: short stacking energy: -257.837 Base-Backbone interact. energy: -0.905 local terms energy: -288.465897 where: bonds (distance) C4'-P energy: -59.364 bonds (distance) P-C4' energy: -52.478 flat angles C4'-P-C4' energy: -63.297 flat angles P-C4'-P energy: -44.589 tors. eta vs tors. theta energy: -68.737 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -869.912504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.912504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.582689 (E_RNA) where: Base-Base interactions energy: -594.770 where: short stacking energy: -244.377 Base-Backbone interact. energy: 1.515 local terms energy: -277.327919 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -59.007 flat angles C4'-P-C4' energy: -63.838 flat angles P-C4'-P energy: -41.471 tors. eta vs tors. theta energy: -66.424 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -760.170768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.170768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.351951 (E_RNA) where: Base-Base interactions energy: -526.315 where: short stacking energy: -221.090 Base-Backbone interact. energy: -0.761 local terms energy: -239.275588 where: bonds (distance) C4'-P energy: -51.338 bonds (distance) P-C4' energy: -58.575 flat angles C4'-P-C4' energy: -53.465 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 6.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -736.007804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.007804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.536299 (E_RNA) where: Base-Base interactions energy: -508.222 where: short stacking energy: -206.566 Base-Backbone interact. energy: 0.553 local terms energy: -229.867465 where: bonds (distance) C4'-P energy: -46.114 bonds (distance) P-C4' energy: -53.946 flat angles C4'-P-C4' energy: -53.690 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1154.984366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.984366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.243631 (E_RNA) where: Base-Base interactions energy: -790.139 where: short stacking energy: -318.818 Base-Backbone interact. energy: -1.389 local terms energy: -365.715549 where: bonds (distance) C4'-P energy: -61.413 bonds (distance) P-C4' energy: -76.664 flat angles C4'-P-C4' energy: -73.479 flat angles P-C4'-P energy: -57.390 tors. eta vs tors. theta energy: -96.769 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1109.546498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.546498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.749305 (E_RNA) where: Base-Base interactions energy: -773.611 where: short stacking energy: -307.887 Base-Backbone interact. energy: -1.002 local terms energy: -341.136410 where: bonds (distance) C4'-P energy: -63.762 bonds (distance) P-C4' energy: -70.651 flat angles C4'-P-C4' energy: -69.293 flat angles P-C4'-P energy: -51.317 tors. eta vs tors. theta energy: -86.113 Dist. restrs. and SS energy: 6.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1071.761429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.761429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.008796 (E_RNA) where: Base-Base interactions energy: -755.543 where: short stacking energy: -339.590 Base-Backbone interact. energy: -0.330 local terms energy: -323.136018 where: bonds (distance) C4'-P energy: -55.214 bonds (distance) P-C4' energy: -55.294 flat angles C4'-P-C4' energy: -69.926 flat angles P-C4'-P energy: -40.681 tors. eta vs tors. theta energy: -102.021 Dist. restrs. and SS energy: 7.247 (S_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: 298 Temperature: 1.050000 Total energy: -996.717343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.717343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.098526 (E_RNA) where: Base-Base interactions energy: -662.631 where: short stacking energy: -299.467 Base-Backbone interact. energy: -1.666 local terms energy: -338.801351 where: bonds (distance) C4'-P energy: -60.146 bonds (distance) P-C4' energy: -67.855 flat angles C4'-P-C4' energy: -66.214 flat angles P-C4'-P energy: -45.275 tors. eta vs tors. theta energy: -99.311 Dist. restrs. and SS energy: 6.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -950.133868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.133868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.964238 (E_RNA) where: Base-Base interactions energy: -653.895 where: short stacking energy: -276.666 Base-Backbone interact. energy: -0.138 local terms energy: -302.931299 where: bonds (distance) C4'-P energy: -51.424 bonds (distance) P-C4' energy: -60.292 flat angles C4'-P-C4' energy: -78.107 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -78.420 Dist. restrs. and SS energy: 6.830 (S_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: 298 Temperature: 1.150000 Total energy: -952.678914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.678914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.929090 (E_RNA) where: Base-Base interactions energy: -657.264 where: short stacking energy: -285.608 Base-Backbone interact. energy: -0.859 local terms energy: -300.806633 where: bonds (distance) C4'-P energy: -51.824 bonds (distance) P-C4' energy: -52.300 flat angles C4'-P-C4' energy: -68.302 flat angles P-C4'-P energy: -49.160 tors. eta vs tors. theta energy: -79.221 Dist. restrs. and SS energy: 6.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -859.361211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.361211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.697864 (E_RNA) where: Base-Base interactions energy: -589.484 where: short stacking energy: -242.900 Base-Backbone interact. energy: 0.647 local terms energy: -270.860621 where: bonds (distance) C4'-P energy: -51.571 bonds (distance) P-C4' energy: -58.978 flat angles C4'-P-C4' energy: -63.836 flat angles P-C4'-P energy: -40.433 tors. eta vs tors. theta energy: -56.043 Dist. restrs. and SS energy: 0.337 (S_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: 298 Temperature: 1.250000 Total energy: -804.478587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.478587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.539647 (E_RNA) where: Base-Base interactions energy: -553.443 where: short stacking energy: -230.378 Base-Backbone interact. energy: 1.014 local terms energy: -254.111142 where: bonds (distance) C4'-P energy: -50.882 bonds (distance) P-C4' energy: -52.759 flat angles C4'-P-C4' energy: -56.081 flat angles P-C4'-P energy: -35.267 tors. eta vs tors. theta energy: -59.123 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -745.224611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.224611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.529753 (E_RNA) where: Base-Base interactions energy: -511.799 where: short stacking energy: -212.753 Base-Backbone interact. energy: 2.069 local terms energy: -245.799655 where: bonds (distance) C4'-P energy: -47.671 bonds (distance) P-C4' energy: -59.413 flat angles C4'-P-C4' energy: -49.984 flat angles P-C4'-P energy: -39.065 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 10.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -704.359742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.359742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.305397 (E_RNA) where: Base-Base interactions energy: -483.563 where: short stacking energy: -193.225 Base-Backbone interact. energy: -2.904 local terms energy: -223.838592 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -52.604 flat angles C4'-P-C4' energy: -60.775 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 5.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1152.598128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.598128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.343922 (E_RNA) where: Base-Base interactions energy: -803.362 where: short stacking energy: -312.955 Base-Backbone interact. energy: -0.814 local terms energy: -350.167492 where: bonds (distance) C4'-P energy: -63.104 bonds (distance) P-C4' energy: -67.306 flat angles C4'-P-C4' energy: -73.043 flat angles P-C4'-P energy: -55.277 tors. eta vs tors. theta energy: -91.438 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1079.992682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.992682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.396705 (E_RNA) where: Base-Base interactions energy: -728.755 where: short stacking energy: -331.191 Base-Backbone interact. energy: -0.291 local terms energy: -357.349967 where: bonds (distance) C4'-P energy: -63.464 bonds (distance) P-C4' energy: -63.127 flat angles C4'-P-C4' energy: -73.461 flat angles P-C4'-P energy: -56.087 tors. eta vs tors. theta energy: -101.210 Dist. restrs. and SS energy: 6.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1092.360714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.360714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.854194 (E_RNA) where: Base-Base interactions energy: -770.734 where: short stacking energy: -307.677 Base-Backbone interact. energy: -0.904 local terms energy: -327.216080 where: bonds (distance) C4'-P energy: -57.062 bonds (distance) P-C4' energy: -57.253 flat angles C4'-P-C4' energy: -72.582 flat angles P-C4'-P energy: -49.238 tors. eta vs tors. theta energy: -91.081 Dist. restrs. and SS energy: 6.493 (S_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: 299 Temperature: 1.050000 Total energy: -991.715578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.715578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.060482 (E_RNA) where: Base-Base interactions energy: -679.113 where: short stacking energy: -287.697 Base-Backbone interact. energy: -1.193 local terms energy: -319.754551 where: bonds (distance) C4'-P energy: -56.148 bonds (distance) P-C4' energy: -66.188 flat angles C4'-P-C4' energy: -70.154 flat angles P-C4'-P energy: -42.713 tors. eta vs tors. theta energy: -84.552 Dist. restrs. and SS energy: 8.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -939.667849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.667849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.601117 (E_RNA) where: Base-Base interactions energy: -649.046 where: short stacking energy: -268.086 Base-Backbone interact. energy: -2.480 local terms energy: -290.075586 where: bonds (distance) C4'-P energy: -53.578 bonds (distance) P-C4' energy: -57.551 flat angles C4'-P-C4' energy: -63.976 flat angles P-C4'-P energy: -39.252 tors. eta vs tors. theta energy: -75.718 Dist. restrs. and SS energy: 1.933 (S_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: 299 Temperature: 1.150000 Total energy: -929.708843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.708843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.658327 (E_RNA) where: Base-Base interactions energy: -639.685 where: short stacking energy: -280.455 Base-Backbone interact. energy: -1.041 local terms energy: -295.932202 where: bonds (distance) C4'-P energy: -60.574 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -64.897 flat angles P-C4'-P energy: -44.432 tors. eta vs tors. theta energy: -76.582 Dist. restrs. and SS energy: 6.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -868.121995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.121995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.853502 (E_RNA) where: Base-Base interactions energy: -581.536 where: short stacking energy: -243.767 Base-Backbone interact. energy: -0.561 local terms energy: -286.756184 where: bonds (distance) C4'-P energy: -49.547 bonds (distance) P-C4' energy: -61.082 flat angles C4'-P-C4' energy: -60.148 flat angles P-C4'-P energy: -43.383 tors. eta vs tors. theta energy: -72.597 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -738.308463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.308463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.056709 (E_RNA) where: Base-Base interactions energy: -510.282 where: short stacking energy: -199.576 Base-Backbone interact. energy: -2.147 local terms energy: -234.628197 where: bonds (distance) C4'-P energy: -44.443 bonds (distance) P-C4' energy: -58.762 flat angles C4'-P-C4' energy: -54.763 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -44.051 Dist. restrs. and SS energy: 8.748 (S_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: 299 Temperature: 1.300000 Total energy: -772.765113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.765113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.128222 (E_RNA) where: Base-Base interactions energy: -515.346 where: short stacking energy: -207.657 Base-Backbone interact. energy: -0.514 local terms energy: -259.268145 where: bonds (distance) C4'-P energy: -55.535 bonds (distance) P-C4' energy: -57.600 flat angles C4'-P-C4' energy: -59.335 flat angles P-C4'-P energy: -37.301 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -721.945888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.945888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.992920 (E_RNA) where: Base-Base interactions energy: -478.860 where: short stacking energy: -192.796 Base-Backbone interact. energy: 0.506 local terms energy: -248.638757 where: bonds (distance) C4'-P energy: -59.258 bonds (distance) P-C4' energy: -57.208 flat angles C4'-P-C4' energy: -62.589 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 5.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1141.004147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.004147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.492695 (E_RNA) where: Base-Base interactions energy: -804.486 where: short stacking energy: -311.316 Base-Backbone interact. energy: -1.862 local terms energy: -336.144267 where: bonds (distance) C4'-P energy: -60.092 bonds (distance) P-C4' energy: -67.183 flat angles C4'-P-C4' energy: -73.684 flat angles P-C4'-P energy: -43.361 tors. eta vs tors. theta energy: -91.824 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1073.321275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.321275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.561426 (E_RNA) where: Base-Base interactions energy: -735.912 where: short stacking energy: -334.528 Base-Backbone interact. energy: -2.164 local terms energy: -342.486222 where: bonds (distance) C4'-P energy: -55.427 bonds (distance) P-C4' energy: -65.015 flat angles C4'-P-C4' energy: -70.084 flat angles P-C4'-P energy: -53.411 tors. eta vs tors. theta energy: -98.549 Dist. restrs. and SS energy: 7.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1092.563845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.563845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.805947 (E_RNA) where: Base-Base interactions energy: -771.307 where: short stacking energy: -317.108 Base-Backbone interact. energy: -1.349 local terms energy: -327.149920 where: bonds (distance) C4'-P energy: -65.383 bonds (distance) P-C4' energy: -59.549 flat angles C4'-P-C4' energy: -68.978 flat angles P-C4'-P energy: -45.145 tors. eta vs tors. theta energy: -88.094 Dist. restrs. and SS energy: 7.242 (S_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: 300 Temperature: 1.050000 Total energy: -983.980323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.980323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.191527 (E_RNA) where: Base-Base interactions energy: -678.300 where: short stacking energy: -292.084 Base-Backbone interact. energy: -0.590 local terms energy: -311.301820 where: bonds (distance) C4'-P energy: -53.479 bonds (distance) P-C4' energy: -66.315 flat angles C4'-P-C4' energy: -70.138 flat angles P-C4'-P energy: -41.949 tors. eta vs tors. theta energy: -79.421 Dist. restrs. and SS energy: 6.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -967.064719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.064719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.008924 (E_RNA) where: Base-Base interactions energy: -662.444 where: short stacking energy: -278.164 Base-Backbone interact. energy: -1.830 local terms energy: -304.735240 where: bonds (distance) C4'-P energy: -51.611 bonds (distance) P-C4' energy: -58.036 flat angles C4'-P-C4' energy: -67.522 flat angles P-C4'-P energy: -48.035 tors. eta vs tors. theta energy: -79.532 Dist. restrs. and SS energy: 1.944 (S_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: 300 Temperature: 1.150000 Total energy: -948.192248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.192248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.983282 (E_RNA) where: Base-Base interactions energy: -658.973 where: short stacking energy: -285.793 Base-Backbone interact. energy: -0.866 local terms energy: -295.143922 where: bonds (distance) C4'-P energy: -53.672 bonds (distance) P-C4' energy: -58.294 flat angles C4'-P-C4' energy: -66.822 flat angles P-C4'-P energy: -33.599 tors. eta vs tors. theta energy: -82.757 Dist. restrs. and SS energy: 6.791 (S_DIST_RNA) chem. 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: -893.205392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.205392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.594520 (E_RNA) where: Base-Base interactions energy: -592.720 where: short stacking energy: -264.673 Base-Backbone interact. energy: -0.080 local terms energy: -300.794658 where: bonds (distance) C4'-P energy: -64.122 bonds (distance) P-C4' energy: -54.317 flat angles C4'-P-C4' energy: -64.070 flat angles P-C4'-P energy: -42.628 tors. eta vs tors. theta energy: -75.658 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -778.413447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.413447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.513532 (E_RNA) where: Base-Base interactions energy: -538.140 where: short stacking energy: -218.793 Base-Backbone interact. energy: 0.667 local terms energy: -245.040846 where: bonds (distance) C4'-P energy: -55.199 bonds (distance) P-C4' energy: -59.253 flat angles C4'-P-C4' energy: -56.222 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -788.796306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.796306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.708922 (E_RNA) where: Base-Base interactions energy: -549.184 where: short stacking energy: -231.390 Base-Backbone interact. energy: -0.857 local terms energy: -244.667372 where: bonds (distance) C4'-P energy: -45.338 bonds (distance) P-C4' energy: -52.360 flat angles C4'-P-C4' energy: -59.031 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -58.236 Dist. restrs. and SS energy: 5.913 (S_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: 300 Temperature: 1.350000 Total energy: -736.176311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.176311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.819814 (E_RNA) where: Base-Base interactions energy: -481.734 where: short stacking energy: -199.086 Base-Backbone interact. energy: -0.829 local terms energy: -255.256192 where: bonds (distance) C4'-P energy: -58.887 bonds (distance) P-C4' energy: -53.584 flat angles C4'-P-C4' energy: -64.232 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1146.122223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.122223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.048831 (E_RNA) where: Base-Base interactions energy: -793.808 where: short stacking energy: -324.157 Base-Backbone interact. energy: -1.151 local terms energy: -353.090279 where: bonds (distance) C4'-P energy: -65.681 bonds (distance) P-C4' energy: -65.732 flat angles C4'-P-C4' energy: -69.039 flat angles P-C4'-P energy: -58.129 tors. eta vs tors. theta energy: -94.509 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1094.003556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.003556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.993005 (E_RNA) where: Base-Base interactions energy: -765.979 where: short stacking energy: -306.886 Base-Backbone interact. energy: -1.524 local terms energy: -332.489984 where: bonds (distance) C4'-P energy: -59.925 bonds (distance) P-C4' energy: -66.317 flat angles C4'-P-C4' energy: -70.927 flat angles P-C4'-P energy: -43.308 tors. eta vs tors. theta energy: -92.013 Dist. restrs. and SS energy: 5.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1049.301767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.301767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.992783 (E_RNA) where: Base-Base interactions energy: -735.239 where: short stacking energy: -321.779 Base-Backbone interact. energy: -0.210 local terms energy: -320.544036 where: bonds (distance) C4'-P energy: -58.258 bonds (distance) P-C4' energy: -60.568 flat angles C4'-P-C4' energy: -63.914 flat angles P-C4'-P energy: -51.995 tors. eta vs tors. theta energy: -85.808 Dist. restrs. and SS energy: 6.691 (S_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: 301 Temperature: 1.050000 Total energy: -951.571162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.571162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.918322 (E_RNA) where: Base-Base interactions energy: -644.184 where: short stacking energy: -269.546 Base-Backbone interact. energy: -1.748 local terms energy: -311.986636 where: bonds (distance) C4'-P energy: -54.017 bonds (distance) P-C4' energy: -64.734 flat angles C4'-P-C4' energy: -72.766 flat angles P-C4'-P energy: -43.628 tors. eta vs tors. theta energy: -76.841 Dist. restrs. and SS energy: 6.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -961.954024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.954024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.803108 (E_RNA) where: Base-Base interactions energy: -656.257 where: short stacking energy: -260.800 Base-Backbone interact. energy: -3.018 local terms energy: -303.528120 where: bonds (distance) C4'-P energy: -68.709 bonds (distance) P-C4' energy: -53.019 flat angles C4'-P-C4' energy: -59.990 flat angles P-C4'-P energy: -44.504 tors. eta vs tors. theta energy: -77.306 Dist. restrs. and SS energy: 0.849 (S_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: 301 Temperature: 1.150000 Total energy: -937.858883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.858883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.838908 (E_RNA) where: Base-Base interactions energy: -654.356 where: short stacking energy: -272.458 Base-Backbone interact. energy: -0.871 local terms energy: -289.611693 where: bonds (distance) C4'-P energy: -51.921 bonds (distance) P-C4' energy: -52.380 flat angles C4'-P-C4' energy: -65.362 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -85.959 Dist. restrs. and SS energy: 6.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -855.569198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.569198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.424809 (E_RNA) where: Base-Base interactions energy: -579.860 where: short stacking energy: -243.003 Base-Backbone interact. energy: -0.432 local terms energy: -277.133135 where: bonds (distance) C4'-P energy: -48.696 bonds (distance) P-C4' energy: -61.911 flat angles C4'-P-C4' energy: -54.613 flat angles P-C4'-P energy: -44.605 tors. eta vs tors. theta energy: -67.309 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -818.995764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.995764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.962733 (E_RNA) where: Base-Base interactions energy: -545.967 where: short stacking energy: -249.218 Base-Backbone interact. energy: 0.273 local terms energy: -275.268726 where: bonds (distance) C4'-P energy: -51.932 bonds (distance) P-C4' energy: -59.937 flat angles C4'-P-C4' energy: -57.694 flat angles P-C4'-P energy: -34.895 tors. eta vs tors. theta energy: -70.810 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -748.686540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.686540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.133012 (E_RNA) where: Base-Base interactions energy: -504.609 where: short stacking energy: -198.202 Base-Backbone interact. energy: -1.250 local terms energy: -247.273378 where: bonds (distance) C4'-P energy: -57.724 bonds (distance) P-C4' energy: -45.259 flat angles C4'-P-C4' energy: -52.277 flat angles P-C4'-P energy: -39.198 tors. eta vs tors. theta energy: -52.816 Dist. restrs. and SS energy: 4.446 (S_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: 301 Temperature: 1.350000 Total energy: -720.072545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.072545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.022741 (E_RNA) where: Base-Base interactions energy: -477.542 where: short stacking energy: -189.887 Base-Backbone interact. energy: -0.561 local terms energy: -246.919785 where: bonds (distance) C4'-P energy: -49.328 bonds (distance) P-C4' energy: -58.739 flat angles C4'-P-C4' energy: -55.690 flat angles P-C4'-P energy: -38.844 tors. eta vs tors. theta energy: -44.318 Dist. restrs. and SS energy: 4.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1129.439464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.439464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.990993 (E_RNA) where: Base-Base interactions energy: -791.772 where: short stacking energy: -321.282 Base-Backbone interact. energy: 1.124 local terms energy: -345.343674 where: bonds (distance) C4'-P energy: -57.846 bonds (distance) P-C4' energy: -67.692 flat angles C4'-P-C4' energy: -76.783 flat angles P-C4'-P energy: -53.380 tors. eta vs tors. theta energy: -89.643 Dist. restrs. and SS energy: 6.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1109.242700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.242700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.057683 (E_RNA) where: Base-Base interactions energy: -776.351 where: short stacking energy: -306.339 Base-Backbone interact. energy: -2.010 local terms energy: -333.696930 where: bonds (distance) C4'-P energy: -64.351 bonds (distance) P-C4' energy: -57.971 flat angles C4'-P-C4' energy: -73.564 flat angles P-C4'-P energy: -43.012 tors. eta vs tors. theta energy: -94.798 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1063.145520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.145520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.234246 (E_RNA) where: Base-Base interactions energy: -720.453 where: short stacking energy: -304.096 Base-Backbone interact. energy: -0.406 local terms energy: -347.374940 where: bonds (distance) C4'-P energy: -67.217 bonds (distance) P-C4' energy: -65.560 flat angles C4'-P-C4' energy: -69.276 flat angles P-C4'-P energy: -50.651 tors. eta vs tors. theta energy: -94.671 Dist. restrs. and SS energy: 5.089 (S_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: 302 Temperature: 1.050000 Total energy: -976.548106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.548106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.768129 (E_RNA) where: Base-Base interactions energy: -666.533 where: short stacking energy: -304.711 Base-Backbone interact. energy: -0.876 local terms energy: -315.359072 where: bonds (distance) C4'-P energy: -60.771 bonds (distance) P-C4' energy: -58.283 flat angles C4'-P-C4' energy: -69.671 flat angles P-C4'-P energy: -46.179 tors. eta vs tors. theta energy: -80.454 Dist. restrs. and SS energy: 6.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -958.158457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.158457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.841581 (E_RNA) where: Base-Base interactions energy: -638.534 where: short stacking energy: -277.763 Base-Backbone interact. energy: -1.312 local terms energy: -319.995854 where: bonds (distance) C4'-P energy: -60.713 bonds (distance) P-C4' energy: -58.326 flat angles C4'-P-C4' energy: -74.203 flat angles P-C4'-P energy: -42.083 tors. eta vs tors. theta energy: -84.670 Dist. restrs. and SS energy: 1.683 (S_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: 302 Temperature: 1.150000 Total energy: -927.650360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.650360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.633295 (E_RNA) where: Base-Base interactions energy: -653.735 where: short stacking energy: -295.242 Base-Backbone interact. energy: 1.286 local terms energy: -280.184268 where: bonds (distance) C4'-P energy: -49.067 bonds (distance) P-C4' energy: -57.561 flat angles C4'-P-C4' energy: -65.754 flat angles P-C4'-P energy: -30.895 tors. eta vs tors. theta energy: -76.907 Dist. restrs. and SS energy: 4.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -837.081276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.081276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.242476 (E_RNA) where: Base-Base interactions energy: -567.354 where: short stacking energy: -234.011 Base-Backbone interact. energy: -1.840 local terms energy: -269.049057 where: bonds (distance) C4'-P energy: -51.642 bonds (distance) P-C4' energy: -54.190 flat angles C4'-P-C4' energy: -60.884 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -69.596 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -801.527706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.527706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.944619 (E_RNA) where: Base-Base interactions energy: -533.329 where: short stacking energy: -210.049 Base-Backbone interact. energy: -1.035 local terms energy: -269.580106 where: bonds (distance) C4'-P energy: -52.944 bonds (distance) P-C4' energy: -58.979 flat angles C4'-P-C4' energy: -60.823 flat angles P-C4'-P energy: -45.957 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -763.204330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.204330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.835821 (E_RNA) where: Base-Base interactions energy: -524.747 where: short stacking energy: -212.312 Base-Backbone interact. energy: 1.908 local terms energy: -245.997244 where: bonds (distance) C4'-P energy: -50.456 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -58.140 flat angles P-C4'-P energy: -41.302 tors. eta vs tors. theta energy: -53.201 Dist. restrs. and SS energy: 5.631 (S_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: 302 Temperature: 1.350000 Total energy: -742.044448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.044448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.936602 (E_RNA) where: Base-Base interactions energy: -504.265 where: short stacking energy: -203.486 Base-Backbone interact. energy: 1.646 local terms energy: -241.317612 where: bonds (distance) C4'-P energy: -50.569 bonds (distance) P-C4' energy: -47.625 flat angles C4'-P-C4' energy: -62.901 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1122.181728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.181728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.809516 (E_RNA) where: Base-Base interactions energy: -779.350 where: short stacking energy: -327.166 Base-Backbone interact. energy: -0.914 local terms energy: -348.546003 where: bonds (distance) C4'-P energy: -61.642 bonds (distance) P-C4' energy: -73.156 flat angles C4'-P-C4' energy: -72.330 flat angles P-C4'-P energy: -45.640 tors. eta vs tors. theta energy: -95.777 Dist. restrs. and SS energy: 6.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1117.748528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.748528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.888947 (E_RNA) where: Base-Base interactions energy: -790.954 where: short stacking energy: -309.304 Base-Backbone interact. energy: -1.059 local terms energy: -327.876171 where: bonds (distance) C4'-P energy: -58.619 bonds (distance) P-C4' energy: -54.926 flat angles C4'-P-C4' energy: -78.578 flat angles P-C4'-P energy: -43.222 tors. eta vs tors. theta energy: -92.531 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1036.693570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.693570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.206535 (E_RNA) where: Base-Base interactions energy: -705.516 where: short stacking energy: -313.811 Base-Backbone interact. energy: 0.838 local terms energy: -338.528217 where: bonds (distance) C4'-P energy: -61.466 bonds (distance) P-C4' energy: -62.811 flat angles C4'-P-C4' energy: -71.126 flat angles P-C4'-P energy: -47.410 tors. eta vs tors. theta energy: -95.715 Dist. restrs. and SS energy: 6.513 (S_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: 303 Temperature: 1.050000 Total energy: -990.579956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.579956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.099358 (E_RNA) where: Base-Base interactions energy: -679.752 where: short stacking energy: -300.094 Base-Backbone interact. energy: -0.201 local terms energy: -317.146439 where: bonds (distance) C4'-P energy: -62.083 bonds (distance) P-C4' energy: -54.734 flat angles C4'-P-C4' energy: -72.574 flat angles P-C4'-P energy: -46.117 tors. eta vs tors. theta energy: -81.639 Dist. restrs. and SS energy: 6.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -935.080827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.080827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.940458 (E_RNA) where: Base-Base interactions energy: -634.165 where: short stacking energy: -262.967 Base-Backbone interact. energy: -1.705 local terms energy: -301.070523 where: bonds (distance) C4'-P energy: -71.344 bonds (distance) P-C4' energy: -48.737 flat angles C4'-P-C4' energy: -62.907 flat angles P-C4'-P energy: -44.535 tors. eta vs tors. theta energy: -73.549 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. 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: -868.610289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.610289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.188034 (E_RNA) where: Base-Base interactions energy: -578.436 where: short stacking energy: -251.083 Base-Backbone interact. energy: -0.561 local terms energy: -295.191396 where: bonds (distance) C4'-P energy: -60.939 bonds (distance) P-C4' energy: -53.560 flat angles C4'-P-C4' energy: -68.530 flat angles P-C4'-P energy: -39.629 tors. eta vs tors. theta energy: -72.533 Dist. restrs. and SS energy: 5.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -892.789691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.789691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.217630 (E_RNA) where: Base-Base interactions energy: -618.483 where: short stacking energy: -272.191 Base-Backbone interact. energy: -0.823 local terms energy: -277.911942 where: bonds (distance) C4'-P energy: -51.626 bonds (distance) P-C4' energy: -58.914 flat angles C4'-P-C4' energy: -63.108 flat angles P-C4'-P energy: -31.475 tors. eta vs tors. theta energy: -72.789 Dist. restrs. and SS energy: 4.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -791.929918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.929918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.807008 (E_RNA) where: Base-Base interactions energy: -537.503 where: short stacking energy: -231.149 Base-Backbone interact. energy: -0.164 local terms energy: -259.140129 where: bonds (distance) C4'-P energy: -58.472 bonds (distance) P-C4' energy: -68.087 flat angles C4'-P-C4' energy: -55.765 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 4.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -779.697313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.697313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.406896 (E_RNA) where: Base-Base interactions energy: -535.063 where: short stacking energy: -211.081 Base-Backbone interact. energy: 3.147 local terms energy: -248.490894 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -59.648 flat angles C4'-P-C4' energy: -54.152 flat angles P-C4'-P energy: -46.571 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: 0.710 (S_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: 303 Temperature: 1.350000 Total energy: -771.852221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.852221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.432097 (E_RNA) where: Base-Base interactions energy: -533.751 where: short stacking energy: -218.603 Base-Backbone interact. energy: -1.239 local terms energy: -237.442692 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -54.420 flat angles C4'-P-C4' energy: -52.779 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -54.386 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1151.198470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.198470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.524055 (E_RNA) where: Base-Base interactions energy: -822.113 where: short stacking energy: -320.519 Base-Backbone interact. energy: -0.497 local terms energy: -330.913568 where: bonds (distance) C4'-P energy: -58.764 bonds (distance) P-C4' energy: -59.502 flat angles C4'-P-C4' energy: -68.201 flat angles P-C4'-P energy: -51.465 tors. eta vs tors. theta energy: -92.983 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1093.000279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.000279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.790736 (E_RNA) where: Base-Base interactions energy: -786.206 where: short stacking energy: -312.316 Base-Backbone interact. energy: -0.329 local terms energy: -312.255551 where: bonds (distance) C4'-P energy: -58.478 bonds (distance) P-C4' energy: -51.685 flat angles C4'-P-C4' energy: -70.651 flat angles P-C4'-P energy: -38.304 tors. eta vs tors. theta energy: -93.138 Dist. restrs. and SS energy: 5.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1078.382972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.382972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.278753 (E_RNA) where: Base-Base interactions energy: -734.076 where: short stacking energy: -311.268 Base-Backbone interact. energy: -1.358 local terms energy: -348.844783 where: bonds (distance) C4'-P energy: -61.254 bonds (distance) P-C4' energy: -63.653 flat angles C4'-P-C4' energy: -71.440 flat angles P-C4'-P energy: -60.084 tors. eta vs tors. theta energy: -92.414 Dist. restrs. and SS energy: 5.896 (S_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: 304 Temperature: 1.050000 Total energy: -962.879378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.879378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.473299 (E_RNA) where: Base-Base interactions energy: -662.258 where: short stacking energy: -276.534 Base-Backbone interact. energy: -1.130 local terms energy: -305.085220 where: bonds (distance) C4'-P energy: -56.955 bonds (distance) P-C4' energy: -57.019 flat angles C4'-P-C4' energy: -72.529 flat angles P-C4'-P energy: -54.521 tors. eta vs tors. theta energy: -64.060 Dist. restrs. and SS energy: 5.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -952.981334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.981334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.915997 (E_RNA) where: Base-Base interactions energy: -640.124 where: short stacking energy: -270.915 Base-Backbone interact. energy: -0.824 local terms energy: -313.967945 where: bonds (distance) C4'-P energy: -50.516 bonds (distance) P-C4' energy: -61.222 flat angles C4'-P-C4' energy: -72.185 flat angles P-C4'-P energy: -44.917 tors. eta vs tors. theta energy: -85.128 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. 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: -900.283554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.283554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.031818 (E_RNA) where: Base-Base interactions energy: -630.002 where: short stacking energy: -273.894 Base-Backbone interact. energy: -1.074 local terms energy: -269.955698 where: bonds (distance) C4'-P energy: -54.574 bonds (distance) P-C4' energy: -50.440 flat angles C4'-P-C4' energy: -56.134 flat angles P-C4'-P energy: -47.577 tors. eta vs tors. theta energy: -61.230 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -835.700529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.700529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.188220 (E_RNA) where: Base-Base interactions energy: -558.645 where: short stacking energy: -239.596 Base-Backbone interact. energy: -0.467 local terms energy: -282.076708 where: bonds (distance) C4'-P energy: -66.292 bonds (distance) P-C4' energy: -63.259 flat angles C4'-P-C4' energy: -55.853 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -67.241 Dist. restrs. and SS energy: 5.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -742.989444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.989444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.378785 (E_RNA) where: Base-Base interactions energy: -490.840 where: short stacking energy: -211.703 Base-Backbone interact. energy: 0.596 local terms energy: -255.134790 where: bonds (distance) C4'-P energy: -53.221 bonds (distance) P-C4' energy: -50.714 flat angles C4'-P-C4' energy: -65.340 flat angles P-C4'-P energy: -40.250 tors. eta vs tors. theta energy: -45.610 Dist. restrs. and SS energy: 2.389 (S_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: 304 Temperature: 1.300000 Total energy: -771.413526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.413526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.208332 (E_RNA) where: Base-Base interactions energy: -528.524 where: short stacking energy: -203.377 Base-Backbone interact. energy: 1.232 local terms energy: -245.916571 where: bonds (distance) C4'-P energy: -62.842 bonds (distance) P-C4' energy: -59.905 flat angles C4'-P-C4' energy: -44.502 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -712.791952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.791952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.858751 (E_RNA) where: Base-Base interactions energy: -482.887 where: short stacking energy: -193.299 Base-Backbone interact. energy: 0.429 local terms energy: -235.400692 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -60.236 flat angles C4'-P-C4' energy: -49.486 flat angles P-C4'-P energy: -39.335 tors. eta vs tors. theta energy: -39.355 Dist. restrs. and SS energy: 5.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1138.465879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.465879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.890842 (E_RNA) where: Base-Base interactions energy: -808.356 where: short stacking energy: -306.449 Base-Backbone interact. energy: -1.902 local terms energy: -330.632453 where: bonds (distance) C4'-P energy: -70.571 bonds (distance) P-C4' energy: -58.405 flat angles C4'-P-C4' energy: -69.723 flat angles P-C4'-P energy: -46.244 tors. eta vs tors. theta energy: -85.688 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1077.269020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.269020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.528710 (E_RNA) where: Base-Base interactions energy: -733.969 where: short stacking energy: -334.547 Base-Backbone interact. energy: -0.712 local terms energy: -349.848007 where: bonds (distance) C4'-P energy: -59.245 bonds (distance) P-C4' energy: -67.739 flat angles C4'-P-C4' energy: -78.987 flat angles P-C4'-P energy: -44.081 tors. eta vs tors. theta energy: -99.795 Dist. restrs. and SS energy: 7.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1095.273895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.273895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.559250 (E_RNA) where: Base-Base interactions energy: -760.182 where: short stacking energy: -312.180 Base-Backbone interact. energy: -0.882 local terms energy: -341.495029 where: bonds (distance) C4'-P energy: -55.121 bonds (distance) P-C4' energy: -64.140 flat angles C4'-P-C4' energy: -78.704 flat angles P-C4'-P energy: -48.990 tors. eta vs tors. theta energy: -94.540 Dist. restrs. and SS energy: 7.285 (S_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: 305 Temperature: 1.050000 Total energy: -988.312567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.312567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.709390 (E_RNA) where: Base-Base interactions energy: -693.175 where: short stacking energy: -296.107 Base-Backbone interact. energy: -1.272 local terms energy: -300.262140 where: bonds (distance) C4'-P energy: -48.072 bonds (distance) P-C4' energy: -52.558 flat angles C4'-P-C4' energy: -74.601 flat angles P-C4'-P energy: -44.922 tors. eta vs tors. theta energy: -80.109 Dist. restrs. and SS energy: 6.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -951.094564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.094564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.645393 (E_RNA) where: Base-Base interactions energy: -631.570 where: short stacking energy: -261.775 Base-Backbone interact. energy: -1.284 local terms energy: -320.792148 where: bonds (distance) C4'-P energy: -58.298 bonds (distance) P-C4' energy: -71.603 flat angles C4'-P-C4' energy: -71.703 flat angles P-C4'-P energy: -41.715 tors. eta vs tors. theta energy: -77.473 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -904.882358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.882358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.839305 (E_RNA) where: Base-Base interactions energy: -608.988 where: short stacking energy: -257.678 Base-Backbone interact. energy: -0.836 local terms energy: -296.015359 where: bonds (distance) C4'-P energy: -61.151 bonds (distance) P-C4' energy: -62.103 flat angles C4'-P-C4' energy: -64.757 flat angles P-C4'-P energy: -44.001 tors. eta vs tors. theta energy: -64.004 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -814.649695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.649695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.023227 (E_RNA) where: Base-Base interactions energy: -554.839 where: short stacking energy: -242.989 Base-Backbone interact. energy: 1.458 local terms energy: -265.642087 where: bonds (distance) C4'-P energy: -60.169 bonds (distance) P-C4' energy: -52.212 flat angles C4'-P-C4' energy: -60.443 flat angles P-C4'-P energy: -39.926 tors. eta vs tors. theta energy: -52.893 Dist. restrs. and SS energy: 4.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -858.313631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.313631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.499951 (E_RNA) where: Base-Base interactions energy: -593.637 where: short stacking energy: -238.623 Base-Backbone interact. energy: -0.915 local terms energy: -265.948693 where: bonds (distance) C4'-P energy: -52.379 bonds (distance) P-C4' energy: -37.818 flat angles C4'-P-C4' energy: -65.895 flat angles P-C4'-P energy: -40.291 tors. eta vs tors. theta energy: -69.565 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -738.653847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.653847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.926955 (E_RNA) where: Base-Base interactions energy: -496.826 where: short stacking energy: -209.105 Base-Backbone interact. energy: -0.623 local terms energy: -245.478089 where: bonds (distance) C4'-P energy: -59.354 bonds (distance) P-C4' energy: -47.114 flat angles C4'-P-C4' energy: -44.517 flat angles P-C4'-P energy: -42.204 tors. eta vs tors. theta energy: -52.289 Dist. restrs. and SS energy: 4.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -738.548030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.548030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.744606 (E_RNA) where: Base-Base interactions energy: -513.019 where: short stacking energy: -203.430 Base-Backbone interact. energy: -1.423 local terms energy: -225.302246 where: bonds (distance) C4'-P energy: -51.713 bonds (distance) P-C4' energy: -52.653 flat angles C4'-P-C4' energy: -56.478 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -38.900 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1149.238902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.238902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.225167 (E_RNA) where: Base-Base interactions energy: -802.260 where: short stacking energy: -312.839 Base-Backbone interact. energy: -1.909 local terms energy: -347.055912 where: bonds (distance) C4'-P energy: -65.040 bonds (distance) P-C4' energy: -67.151 flat angles C4'-P-C4' energy: -76.744 flat angles P-C4'-P energy: -43.544 tors. eta vs tors. theta energy: -94.577 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1097.908922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.908922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.765725 (E_RNA) where: Base-Base interactions energy: -767.090 where: short stacking energy: -331.791 Base-Backbone interact. energy: -0.625 local terms energy: -337.050798 where: bonds (distance) C4'-P energy: -58.023 bonds (distance) P-C4' energy: -63.806 flat angles C4'-P-C4' energy: -72.230 flat angles P-C4'-P energy: -43.726 tors. eta vs tors. theta energy: -99.265 Dist. restrs. and SS energy: 6.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1080.121729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.121729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.478586 (E_RNA) where: Base-Base interactions energy: -773.751 where: short stacking energy: -305.196 Base-Backbone interact. energy: -0.181 local terms energy: -312.546967 where: bonds (distance) C4'-P energy: -54.870 bonds (distance) P-C4' energy: -56.894 flat angles C4'-P-C4' energy: -64.345 flat angles P-C4'-P energy: -48.371 tors. eta vs tors. theta energy: -88.066 Dist. restrs. and SS energy: 6.357 (S_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: 306 Temperature: 1.050000 Total energy: -985.088067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.088067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.292492 (E_RNA) where: Base-Base interactions energy: -681.502 where: short stacking energy: -290.567 Base-Backbone interact. energy: -0.603 local terms energy: -310.187002 where: bonds (distance) C4'-P energy: -57.730 bonds (distance) P-C4' energy: -52.439 flat angles C4'-P-C4' energy: -64.936 flat angles P-C4'-P energy: -50.886 tors. eta vs tors. theta energy: -84.195 Dist. restrs. and SS energy: 7.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -941.155398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.155398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.733800 (E_RNA) where: Base-Base interactions energy: -628.133 where: short stacking energy: -267.266 Base-Backbone interact. energy: -1.008 local terms energy: -314.592993 where: bonds (distance) C4'-P energy: -67.667 bonds (distance) P-C4' energy: -64.887 flat angles C4'-P-C4' energy: -57.830 flat angles P-C4'-P energy: -40.979 tors. eta vs tors. theta energy: -83.229 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -890.128077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.128077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.340823 (E_RNA) where: Base-Base interactions energy: -609.761 where: short stacking energy: -264.677 Base-Backbone interact. energy: -0.429 local terms energy: -280.150877 where: bonds (distance) C4'-P energy: -43.554 bonds (distance) P-C4' energy: -60.185 flat angles C4'-P-C4' energy: -66.758 flat angles P-C4'-P energy: -37.946 tors. eta vs tors. theta energy: -71.708 Dist. restrs. and SS energy: 0.213 (S_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: 306 Temperature: 1.200000 Total energy: -851.176592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.176592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.701071 (E_RNA) where: Base-Base interactions energy: -578.863 where: short stacking energy: -246.682 Base-Backbone interact. energy: -0.566 local terms energy: -272.271675 where: bonds (distance) C4'-P energy: -46.911 bonds (distance) P-C4' energy: -59.413 flat angles C4'-P-C4' energy: -64.593 flat angles P-C4'-P energy: -36.568 tors. eta vs tors. theta energy: -64.785 Dist. restrs. and SS energy: 0.524 (S_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: 306 Temperature: 1.250000 Total energy: -825.313086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.313086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.585093 (E_RNA) where: Base-Base interactions energy: -572.044 where: short stacking energy: -233.296 Base-Backbone interact. energy: -2.212 local terms energy: -255.329232 where: bonds (distance) C4'-P energy: -46.448 bonds (distance) P-C4' energy: -58.175 flat angles C4'-P-C4' energy: -63.659 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -57.807 Dist. restrs. and SS energy: 4.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -763.793611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.793611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.910270 (E_RNA) where: Base-Base interactions energy: -504.918 where: short stacking energy: -213.121 Base-Backbone interact. energy: -0.654 local terms energy: -262.338617 where: bonds (distance) C4'-P energy: -56.385 bonds (distance) P-C4' energy: -58.404 flat angles C4'-P-C4' energy: -60.135 flat angles P-C4'-P energy: -35.536 tors. eta vs tors. theta energy: -51.878 Dist. restrs. and SS energy: 4.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -731.692631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.692631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.878359 (E_RNA) where: Base-Base interactions energy: -487.394 where: short stacking energy: -201.908 Base-Backbone interact. energy: 2.806 local terms energy: -248.290184 where: bonds (distance) C4'-P energy: -53.444 bonds (distance) P-C4' energy: -62.395 flat angles C4'-P-C4' energy: -50.759 flat angles P-C4'-P energy: -39.800 tors. eta vs tors. theta energy: -41.891 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1145.781138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.781138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.704308 (E_RNA) where: Base-Base interactions energy: -801.679 where: short stacking energy: -315.517 Base-Backbone interact. energy: -2.493 local terms energy: -343.532406 where: bonds (distance) C4'-P energy: -66.983 bonds (distance) P-C4' energy: -64.078 flat angles C4'-P-C4' energy: -76.792 flat angles P-C4'-P energy: -43.266 tors. eta vs tors. theta energy: -92.414 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1101.789170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.789170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.101816 (E_RNA) where: Base-Base interactions energy: -760.254 where: short stacking energy: -314.228 Base-Backbone interact. energy: -0.305 local terms energy: -346.543102 where: bonds (distance) C4'-P energy: -64.252 bonds (distance) P-C4' energy: -58.012 flat angles C4'-P-C4' energy: -75.674 flat angles P-C4'-P energy: -54.091 tors. eta vs tors. theta energy: -94.515 Dist. restrs. and SS energy: 5.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1075.394049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.394049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.814100 (E_RNA) where: Base-Base interactions energy: -729.783 where: short stacking energy: -327.426 Base-Backbone interact. energy: 0.243 local terms energy: -352.274830 where: bonds (distance) C4'-P energy: -65.205 bonds (distance) P-C4' energy: -65.484 flat angles C4'-P-C4' energy: -68.045 flat angles P-C4'-P energy: -46.282 tors. eta vs tors. theta energy: -107.258 Dist. restrs. and SS energy: 6.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -968.298478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.298478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.600568 (E_RNA) where: Base-Base interactions energy: -669.592 where: short stacking energy: -272.702 Base-Backbone interact. energy: -0.918 local terms energy: -304.090208 where: bonds (distance) C4'-P energy: -55.274 bonds (distance) P-C4' energy: -64.861 flat angles C4'-P-C4' energy: -66.671 flat angles P-C4'-P energy: -43.632 tors. eta vs tors. theta energy: -73.652 Dist. restrs. and SS energy: 6.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -968.751835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.751835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.234674 (E_RNA) where: Base-Base interactions energy: -641.289 where: short stacking energy: -278.919 Base-Backbone interact. energy: -0.716 local terms energy: -329.228957 where: bonds (distance) C4'-P energy: -72.568 bonds (distance) P-C4' energy: -59.369 flat angles C4'-P-C4' energy: -67.558 flat angles P-C4'-P energy: -51.974 tors. eta vs tors. theta energy: -77.760 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -878.286185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.286185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.711024 (E_RNA) where: Base-Base interactions energy: -598.727 where: short stacking energy: -273.356 Base-Backbone interact. energy: 1.329 local terms energy: -281.313179 where: bonds (distance) C4'-P energy: -41.211 bonds (distance) P-C4' energy: -57.422 flat angles C4'-P-C4' energy: -66.932 flat angles P-C4'-P energy: -40.330 tors. eta vs tors. theta energy: -75.419 Dist. restrs. and SS energy: 0.425 (S_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: 307 Temperature: 1.200000 Total energy: -846.766031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.766031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.023975 (E_RNA) where: Base-Base interactions energy: -573.691 where: short stacking energy: -251.904 Base-Backbone interact. energy: 0.636 local terms energy: -275.969475 where: bonds (distance) C4'-P energy: -50.697 bonds (distance) P-C4' energy: -46.886 flat angles C4'-P-C4' energy: -63.678 flat angles P-C4'-P energy: -46.591 tors. eta vs tors. theta energy: -68.118 Dist. restrs. and SS energy: 2.258 (S_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: 307 Temperature: 1.250000 Total energy: -846.453593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.453593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.260068 (E_RNA) where: Base-Base interactions energy: -594.406 where: short stacking energy: -244.426 Base-Backbone interact. energy: -1.935 local terms energy: -254.918888 where: bonds (distance) C4'-P energy: -53.616 bonds (distance) P-C4' energy: -53.157 flat angles C4'-P-C4' energy: -63.132 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -53.078 Dist. restrs. and SS energy: 4.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -738.916555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.916555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.876187 (E_RNA) where: Base-Base interactions energy: -495.961 where: short stacking energy: -200.699 Base-Backbone interact. energy: -0.401 local terms energy: -244.513692 where: bonds (distance) C4'-P energy: -53.643 bonds (distance) P-C4' energy: -53.562 flat angles C4'-P-C4' energy: -55.494 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -715.422077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.422077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.731600 (E_RNA) where: Base-Base interactions energy: -504.865 where: short stacking energy: -207.489 Base-Backbone interact. energy: -0.550 local terms energy: -214.317344 where: bonds (distance) C4'-P energy: -45.296 bonds (distance) P-C4' energy: -52.154 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -42.560 tors. eta vs tors. theta energy: -39.856 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1137.893388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.893388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.067879 (E_RNA) where: Base-Base interactions energy: -793.580 where: short stacking energy: -332.477 Base-Backbone interact. energy: -0.987 local terms energy: -348.500966 where: bonds (distance) C4'-P energy: -58.466 bonds (distance) P-C4' energy: -60.705 flat angles C4'-P-C4' energy: -75.793 flat angles P-C4'-P energy: -53.347 tors. eta vs tors. theta energy: -100.189 Dist. restrs. and SS energy: 5.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1135.734243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.734243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.193184 (E_RNA) where: Base-Base interactions energy: -786.840 where: short stacking energy: -313.077 Base-Backbone interact. energy: -1.428 local terms energy: -348.925483 where: bonds (distance) C4'-P energy: -65.586 bonds (distance) P-C4' energy: -64.445 flat angles C4'-P-C4' energy: -82.079 flat angles P-C4'-P energy: -47.166 tors. eta vs tors. theta energy: -89.650 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1082.990708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.990708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.774940 (E_RNA) where: Base-Base interactions energy: -744.954 where: short stacking energy: -330.714 Base-Backbone interact. energy: -2.029 local terms energy: -342.792534 where: bonds (distance) C4'-P energy: -61.778 bonds (distance) P-C4' energy: -67.490 flat angles C4'-P-C4' energy: -68.964 flat angles P-C4'-P energy: -48.547 tors. eta vs tors. theta energy: -96.014 Dist. restrs. and SS energy: 6.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -995.095774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.095774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.338153 (E_RNA) where: Base-Base interactions energy: -667.515 where: short stacking energy: -280.327 Base-Backbone interact. energy: 0.270 local terms energy: -333.093920 where: bonds (distance) C4'-P energy: -67.603 bonds (distance) P-C4' energy: -65.332 flat angles C4'-P-C4' energy: -72.387 flat angles P-C4'-P energy: -49.712 tors. eta vs tors. theta energy: -78.059 Dist. restrs. and SS energy: 5.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -924.667175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.667175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.593528 (E_RNA) where: Base-Base interactions energy: -624.976 where: short stacking energy: -249.878 Base-Backbone interact. energy: -0.907 local terms energy: -300.710199 where: bonds (distance) C4'-P energy: -58.121 bonds (distance) P-C4' energy: -57.914 flat angles C4'-P-C4' energy: -69.337 flat angles P-C4'-P energy: -45.516 tors. eta vs tors. theta energy: -69.823 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -916.889613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.889613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.188691 (E_RNA) where: Base-Base interactions energy: -613.311 where: short stacking energy: -266.107 Base-Backbone interact. energy: -1.458 local terms energy: -302.418785 where: bonds (distance) C4'-P energy: -52.668 bonds (distance) P-C4' energy: -60.173 flat angles C4'-P-C4' energy: -67.379 flat angles P-C4'-P energy: -44.593 tors. eta vs tors. theta energy: -77.606 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -847.120656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.120656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.100963 (E_RNA) where: Base-Base interactions energy: -570.601 where: short stacking energy: -229.496 Base-Backbone interact. energy: -2.981 local terms energy: -275.519359 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -70.333 flat angles C4'-P-C4' energy: -61.656 flat angles P-C4'-P energy: -45.204 tors. eta vs tors. theta energy: -55.302 Dist. restrs. and SS energy: 1.980 (S_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: 308 Temperature: 1.250000 Total energy: -833.531942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.531942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.599069 (E_RNA) where: Base-Base interactions energy: -574.265 where: short stacking energy: -220.258 Base-Backbone interact. energy: -1.631 local terms energy: -259.702752 where: bonds (distance) C4'-P energy: -65.010 bonds (distance) P-C4' energy: -54.968 flat angles C4'-P-C4' energy: -51.945 flat angles P-C4'-P energy: -36.909 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -750.747491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.747491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.690946 (E_RNA) where: Base-Base interactions energy: -508.871 where: short stacking energy: -208.442 Base-Backbone interact. energy: 1.451 local terms energy: -244.270793 where: bonds (distance) C4'-P energy: -48.214 bonds (distance) P-C4' energy: -51.613 flat angles C4'-P-C4' energy: -45.584 flat angles P-C4'-P energy: -45.151 tors. eta vs tors. theta energy: -53.709 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -759.823743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.823743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.511235 (E_RNA) where: Base-Base interactions energy: -509.383 where: short stacking energy: -213.381 Base-Backbone interact. energy: 1.229 local terms energy: -258.357488 where: bonds (distance) C4'-P energy: -50.538 bonds (distance) P-C4' energy: -63.353 flat angles C4'-P-C4' energy: -55.083 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -54.533 Dist. restrs. and SS energy: 6.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1135.195099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.195099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.183528 (E_RNA) where: Base-Base interactions energy: -787.733 where: short stacking energy: -311.802 Base-Backbone interact. energy: -2.804 local terms energy: -350.647214 where: bonds (distance) C4'-P energy: -68.936 bonds (distance) P-C4' energy: -70.660 flat angles C4'-P-C4' energy: -71.254 flat angles P-C4'-P energy: -43.740 tors. eta vs tors. theta energy: -96.057 Dist. restrs. and SS energy: 5.988 (S_DIST_RNA) chem. 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: -1111.566908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.566908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.193986 (E_RNA) where: Base-Base interactions energy: -764.585 where: short stacking energy: -318.871 Base-Backbone interact. energy: -2.400 local terms energy: -346.209111 where: bonds (distance) C4'-P energy: -61.459 bonds (distance) P-C4' energy: -63.713 flat angles C4'-P-C4' energy: -75.103 flat angles P-C4'-P energy: -49.783 tors. eta vs tors. theta energy: -96.152 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1060.609227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.609227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.204919 (E_RNA) where: Base-Base interactions energy: -743.102 where: short stacking energy: -315.901 Base-Backbone interact. energy: 0.745 local terms energy: -324.848381 where: bonds (distance) C4'-P energy: -54.761 bonds (distance) P-C4' energy: -55.678 flat angles C4'-P-C4' energy: -70.843 flat angles P-C4'-P energy: -50.947 tors. eta vs tors. theta energy: -92.619 Dist. restrs. and SS energy: 6.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1011.194678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.194678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.691331 (E_RNA) where: Base-Base interactions energy: -704.495 where: short stacking energy: -295.018 Base-Backbone interact. energy: -1.264 local terms energy: -309.932010 where: bonds (distance) C4'-P energy: -57.667 bonds (distance) P-C4' energy: -57.180 flat angles C4'-P-C4' energy: -65.037 flat angles P-C4'-P energy: -50.169 tors. eta vs tors. theta energy: -79.879 Dist. restrs. and SS energy: 4.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -946.452931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.452931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.660621 (E_RNA) where: Base-Base interactions energy: -650.978 where: short stacking energy: -277.360 Base-Backbone interact. energy: 1.610 local terms energy: -299.293007 where: bonds (distance) C4'-P energy: -53.810 bonds (distance) P-C4' energy: -66.794 flat angles C4'-P-C4' energy: -58.833 flat angles P-C4'-P energy: -43.228 tors. eta vs tors. theta energy: -76.628 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -907.289418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.289418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.722393 (E_RNA) where: Base-Base interactions energy: -623.855 where: short stacking energy: -272.251 Base-Backbone interact. energy: 0.272 local terms energy: -284.138868 where: bonds (distance) C4'-P energy: -55.456 bonds (distance) P-C4' energy: -52.515 flat angles C4'-P-C4' energy: -55.166 flat angles P-C4'-P energy: -49.494 tors. eta vs tors. theta energy: -71.508 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -873.778755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.778755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.980677 (E_RNA) where: Base-Base interactions energy: -613.288 where: short stacking energy: -254.491 Base-Backbone interact. energy: 2.234 local terms energy: -264.927041 where: bonds (distance) C4'-P energy: -53.012 bonds (distance) P-C4' energy: -53.197 flat angles C4'-P-C4' energy: -54.988 flat angles P-C4'-P energy: -44.507 tors. eta vs tors. theta energy: -59.223 Dist. restrs. and SS energy: 2.202 (S_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: 309 Temperature: 1.250000 Total energy: -882.475464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.475464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.726408 (E_RNA) where: Base-Base interactions energy: -634.716 where: short stacking energy: -269.651 Base-Backbone interact. energy: -0.493 local terms energy: -253.517335 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -37.474 flat angles C4'-P-C4' energy: -62.829 flat angles P-C4'-P energy: -45.222 tors. eta vs tors. theta energy: -70.095 Dist. restrs. and SS energy: 6.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -742.511573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.511573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.373905 (E_RNA) where: Base-Base interactions energy: -504.024 where: short stacking energy: -212.334 Base-Backbone interact. energy: -1.357 local terms energy: -248.993345 where: bonds (distance) C4'-P energy: -50.499 bonds (distance) P-C4' energy: -59.635 flat angles C4'-P-C4' energy: -56.435 flat angles P-C4'-P energy: -38.972 tors. eta vs tors. theta energy: -43.453 Dist. restrs. and SS energy: 11.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -754.552699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.552699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.033943 (E_RNA) where: Base-Base interactions energy: -497.893 where: short stacking energy: -207.889 Base-Backbone interact. energy: -0.601 local terms energy: -260.540295 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -56.859 flat angles C4'-P-C4' energy: -58.779 flat angles P-C4'-P energy: -46.488 tors. eta vs tors. theta energy: -55.558 Dist. restrs. and SS energy: 4.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1117.002669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.002669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.282525 (E_RNA) where: Base-Base interactions energy: -781.041 where: short stacking energy: -314.141 Base-Backbone interact. energy: -2.269 local terms energy: -339.972613 where: bonds (distance) C4'-P energy: -61.904 bonds (distance) P-C4' energy: -68.477 flat angles C4'-P-C4' energy: -72.099 flat angles P-C4'-P energy: -46.136 tors. eta vs tors. theta energy: -91.357 Dist. restrs. and SS energy: 6.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1131.057012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.057012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.425443 (E_RNA) where: Base-Base interactions energy: -785.353 where: short stacking energy: -342.714 Base-Backbone interact. energy: -1.064 local terms energy: -346.008976 where: bonds (distance) C4'-P energy: -60.127 bonds (distance) P-C4' energy: -59.513 flat angles C4'-P-C4' energy: -78.532 flat angles P-C4'-P energy: -46.434 tors. eta vs tors. theta energy: -101.403 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1083.338536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.338536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.011979 (E_RNA) where: Base-Base interactions energy: -738.562 where: short stacking energy: -328.196 Base-Backbone interact. energy: -0.702 local terms energy: -350.747564 where: bonds (distance) C4'-P energy: -59.597 bonds (distance) P-C4' energy: -65.937 flat angles C4'-P-C4' energy: -75.187 flat angles P-C4'-P energy: -51.283 tors. eta vs tors. theta energy: -98.743 Dist. restrs. and SS energy: 6.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1014.926464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.926464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.890317 (E_RNA) where: Base-Base interactions energy: -702.068 where: short stacking energy: -283.637 Base-Backbone interact. energy: -0.715 local terms energy: -317.107297 where: bonds (distance) C4'-P energy: -58.989 bonds (distance) P-C4' energy: -56.123 flat angles C4'-P-C4' energy: -74.782 flat angles P-C4'-P energy: -44.076 tors. eta vs tors. theta energy: -83.138 Dist. restrs. and SS energy: 4.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -952.182133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.182133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.281071 (E_RNA) where: Base-Base interactions energy: -649.282 where: short stacking energy: -266.290 Base-Backbone interact. energy: -2.025 local terms energy: -302.974493 where: bonds (distance) C4'-P energy: -53.112 bonds (distance) P-C4' energy: -63.878 flat angles C4'-P-C4' energy: -59.701 flat angles P-C4'-P energy: -51.007 tors. eta vs tors. theta energy: -75.277 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -901.587977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.587977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.544131 (E_RNA) where: Base-Base interactions energy: -610.486 where: short stacking energy: -274.307 Base-Backbone interact. energy: -1.411 local terms energy: -290.646997 where: bonds (distance) C4'-P energy: -57.719 bonds (distance) P-C4' energy: -60.309 flat angles C4'-P-C4' energy: -54.905 flat angles P-C4'-P energy: -41.096 tors. eta vs tors. theta energy: -76.618 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -874.845629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.845629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.838120 (E_RNA) where: Base-Base interactions energy: -592.046 where: short stacking energy: -254.259 Base-Backbone interact. energy: -0.293 local terms energy: -289.499192 where: bonds (distance) C4'-P energy: -53.109 bonds (distance) P-C4' energy: -57.441 flat angles C4'-P-C4' energy: -71.215 flat angles P-C4'-P energy: -45.940 tors. eta vs tors. theta energy: -61.795 Dist. restrs. and SS energy: 6.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -848.704427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.704427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.312133 (E_RNA) where: Base-Base interactions energy: -588.486 where: short stacking energy: -238.275 Base-Backbone interact. energy: -2.056 local terms energy: -259.770017 where: bonds (distance) C4'-P energy: -53.285 bonds (distance) P-C4' energy: -52.315 flat angles C4'-P-C4' energy: -50.640 flat angles P-C4'-P energy: -37.662 tors. eta vs tors. theta energy: -65.869 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -785.869100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.869100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.362143 (E_RNA) where: Base-Base interactions energy: -549.498 where: short stacking energy: -234.291 Base-Backbone interact. energy: 0.394 local terms energy: -240.258551 where: bonds (distance) C4'-P energy: -45.618 bonds (distance) P-C4' energy: -55.684 flat angles C4'-P-C4' energy: -39.037 flat angles P-C4'-P energy: -39.993 tors. eta vs tors. theta energy: -59.926 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -731.157724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.157724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.502326 (E_RNA) where: Base-Base interactions energy: -525.602 where: short stacking energy: -208.317 Base-Backbone interact. energy: -1.267 local terms energy: -219.633219 where: bonds (distance) C4'-P energy: -43.396 bonds (distance) P-C4' energy: -57.385 flat angles C4'-P-C4' energy: -48.165 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -43.302 Dist. restrs. and SS energy: 15.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1123.820182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.820182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.753281 (E_RNA) where: Base-Base interactions energy: -778.190 where: short stacking energy: -307.059 Base-Backbone interact. energy: 0.397 local terms energy: -352.959938 where: bonds (distance) C4'-P energy: -71.633 bonds (distance) P-C4' energy: -71.787 flat angles C4'-P-C4' energy: -69.019 flat angles P-C4'-P energy: -44.232 tors. eta vs tors. theta energy: -96.289 Dist. restrs. and SS energy: 6.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1083.364125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.364125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.941667 (E_RNA) where: Base-Base interactions energy: -751.425 where: short stacking energy: -303.610 Base-Backbone interact. energy: -1.751 local terms energy: -336.765095 where: bonds (distance) C4'-P energy: -60.024 bonds (distance) P-C4' energy: -68.367 flat angles C4'-P-C4' energy: -70.983 flat angles P-C4'-P energy: -46.237 tors. eta vs tors. theta energy: -91.155 Dist. restrs. and SS energy: 6.578 (S_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: 311 Temperature: 1.000000 Total energy: -1095.554955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.554955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.852291 (E_RNA) where: Base-Base interactions energy: -766.776 where: short stacking energy: -318.015 Base-Backbone interact. energy: -0.545 local terms energy: -330.531372 where: bonds (distance) C4'-P energy: -62.118 bonds (distance) P-C4' energy: -61.330 flat angles C4'-P-C4' energy: -69.456 flat angles P-C4'-P energy: -47.831 tors. eta vs tors. theta energy: -89.797 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1019.841125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.841125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.606448 (E_RNA) where: Base-Base interactions energy: -719.225 where: short stacking energy: -298.942 Base-Backbone interact. energy: -1.095 local terms energy: -306.286064 where: bonds (distance) C4'-P energy: -55.227 bonds (distance) P-C4' energy: -63.163 flat angles C4'-P-C4' energy: -57.687 flat angles P-C4'-P energy: -44.180 tors. eta vs tors. theta energy: -86.029 Dist. restrs. and SS energy: 6.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -964.720287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.720287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.602050 (E_RNA) where: Base-Base interactions energy: -665.905 where: short stacking energy: -284.322 Base-Backbone interact. energy: -1.097 local terms energy: -299.600413 where: bonds (distance) C4'-P energy: -62.321 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -70.643 flat angles P-C4'-P energy: -42.759 tors. eta vs tors. theta energy: -77.391 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -904.694189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.694189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.979096 (E_RNA) where: Base-Base interactions energy: -642.938 where: short stacking energy: -257.686 Base-Backbone interact. energy: 3.328 local terms energy: -265.369096 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -60.117 flat angles C4'-P-C4' energy: -62.153 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -64.656 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -897.478220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.478220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.761928 (E_RNA) where: Base-Base interactions energy: -621.689 where: short stacking energy: -262.224 Base-Backbone interact. energy: -1.515 local terms energy: -282.557004 where: bonds (distance) C4'-P energy: -49.079 bonds (distance) P-C4' energy: -52.717 flat angles C4'-P-C4' energy: -70.562 flat angles P-C4'-P energy: -41.617 tors. eta vs tors. theta energy: -68.583 Dist. restrs. and SS energy: 8.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -820.578522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.578522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.054139 (E_RNA) where: Base-Base interactions energy: -540.791 where: short stacking energy: -230.260 Base-Backbone interact. energy: -0.430 local terms energy: -279.833185 where: bonds (distance) C4'-P energy: -58.010 bonds (distance) P-C4' energy: -62.285 flat angles C4'-P-C4' energy: -64.596 flat angles P-C4'-P energy: -38.663 tors. eta vs tors. theta energy: -56.279 Dist. restrs. and SS energy: 0.476 (S_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: 311 Temperature: 1.300000 Total energy: -805.832474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.832474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.531421 (E_RNA) where: Base-Base interactions energy: -545.979 where: short stacking energy: -233.401 Base-Backbone interact. energy: -0.620 local terms energy: -259.932275 where: bonds (distance) C4'-P energy: -46.289 bonds (distance) P-C4' energy: -53.868 flat angles C4'-P-C4' energy: -57.144 flat angles P-C4'-P energy: -37.188 tors. eta vs tors. theta energy: -65.443 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -756.623110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.623110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.096394 (E_RNA) where: Base-Base interactions energy: -515.518 where: short stacking energy: -213.440 Base-Backbone interact. energy: 0.415 local terms energy: -246.994016 where: bonds (distance) C4'-P energy: -45.704 bonds (distance) P-C4' energy: -48.707 flat angles C4'-P-C4' energy: -59.593 flat angles P-C4'-P energy: -40.356 tors. eta vs tors. theta energy: -52.633 Dist. restrs. and SS energy: 5.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1137.747691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.747691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.423063 (E_RNA) where: Base-Base interactions energy: -776.208 where: short stacking energy: -324.461 Base-Backbone interact. energy: -0.741 local terms energy: -365.474143 where: bonds (distance) C4'-P energy: -65.164 bonds (distance) P-C4' energy: -74.635 flat angles C4'-P-C4' energy: -74.516 flat angles P-C4'-P energy: -51.569 tors. eta vs tors. theta energy: -99.590 Dist. restrs. and SS energy: 4.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1081.559931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.559931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.035218 (E_RNA) where: Base-Base interactions energy: -747.563 where: short stacking energy: -323.144 Base-Backbone interact. energy: -0.397 local terms energy: -340.074839 where: bonds (distance) C4'-P energy: -59.265 bonds (distance) P-C4' energy: -58.492 flat angles C4'-P-C4' energy: -70.256 flat angles P-C4'-P energy: -56.357 tors. eta vs tors. theta energy: -95.704 Dist. restrs. and SS energy: 6.475 (S_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: 312 Temperature: 1.000000 Total energy: -1109.856661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.856661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.097571 (E_RNA) where: Base-Base interactions energy: -773.354 where: short stacking energy: -308.450 Base-Backbone interact. energy: 0.095 local terms energy: -337.838385 where: bonds (distance) C4'-P energy: -64.566 bonds (distance) P-C4' energy: -64.257 flat angles C4'-P-C4' energy: -70.107 flat angles P-C4'-P energy: -51.395 tors. eta vs tors. theta energy: -87.513 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1032.069701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.069701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.843239 (E_RNA) where: Base-Base interactions energy: -705.891 where: short stacking energy: -292.201 Base-Backbone interact. energy: -0.851 local terms energy: -332.101479 where: bonds (distance) C4'-P energy: -57.030 bonds (distance) P-C4' energy: -68.280 flat angles C4'-P-C4' energy: -77.202 flat angles P-C4'-P energy: -47.772 tors. eta vs tors. theta energy: -81.817 Dist. restrs. and SS energy: 6.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -944.715962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.715962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.846654 (E_RNA) where: Base-Base interactions energy: -635.895 where: short stacking energy: -286.547 Base-Backbone interact. energy: -2.839 local terms energy: -308.112407 where: bonds (distance) C4'-P energy: -60.252 bonds (distance) P-C4' energy: -63.226 flat angles C4'-P-C4' energy: -57.085 flat angles P-C4'-P energy: -42.150 tors. eta vs tors. theta energy: -85.399 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -896.217909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.217909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.861503 (E_RNA) where: Base-Base interactions energy: -595.383 where: short stacking energy: -255.425 Base-Backbone interact. energy: -0.821 local terms energy: -300.657482 where: bonds (distance) C4'-P energy: -48.511 bonds (distance) P-C4' energy: -67.077 flat angles C4'-P-C4' energy: -66.362 flat angles P-C4'-P energy: -46.508 tors. eta vs tors. theta energy: -72.199 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -918.710936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.710936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.792273 (E_RNA) where: Base-Base interactions energy: -640.983 where: short stacking energy: -267.067 Base-Backbone interact. energy: 4.709 local terms energy: -288.518463 where: bonds (distance) C4'-P energy: -61.810 bonds (distance) P-C4' energy: -62.831 flat angles C4'-P-C4' energy: -55.853 flat angles P-C4'-P energy: -35.875 tors. eta vs tors. theta energy: -72.150 Dist. restrs. and SS energy: 6.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -866.146260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.146260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.540433 (E_RNA) where: Base-Base interactions energy: -572.760 where: short stacking energy: -261.691 Base-Backbone interact. energy: -0.631 local terms energy: -293.149562 where: bonds (distance) C4'-P energy: -55.047 bonds (distance) P-C4' energy: -45.197 flat angles C4'-P-C4' energy: -64.927 flat angles P-C4'-P energy: -43.390 tors. eta vs tors. theta energy: -84.588 Dist. restrs. and SS energy: 0.394 (S_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: 312 Temperature: 1.300000 Total energy: -764.411595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.411595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.917465 (E_RNA) where: Base-Base interactions energy: -519.386 where: short stacking energy: -218.873 Base-Backbone interact. energy: -0.624 local terms energy: -245.907454 where: bonds (distance) C4'-P energy: -47.428 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -49.120 flat angles P-C4'-P energy: -37.657 tors. eta vs tors. theta energy: -63.637 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -778.455150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.455150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.651741 (E_RNA) where: Base-Base interactions energy: -536.123 where: short stacking energy: -234.765 Base-Backbone interact. energy: -0.464 local terms energy: -244.065238 where: bonds (distance) C4'-P energy: -47.022 bonds (distance) P-C4' energy: -53.971 flat angles C4'-P-C4' energy: -45.702 flat angles P-C4'-P energy: -37.899 tors. eta vs tors. theta energy: -59.471 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1131.813466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.813466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.850359 (E_RNA) where: Base-Base interactions energy: -788.873 where: short stacking energy: -323.226 Base-Backbone interact. energy: -1.539 local terms energy: -347.437845 where: bonds (distance) C4'-P energy: -66.239 bonds (distance) P-C4' energy: -67.534 flat angles C4'-P-C4' energy: -72.029 flat angles P-C4'-P energy: -46.727 tors. eta vs tors. theta energy: -94.908 Dist. restrs. and SS energy: 6.037 (S_DIST_RNA) chem. 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: -1114.153286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.153286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.520573 (E_RNA) where: Base-Base interactions energy: -769.283 where: short stacking energy: -309.141 Base-Backbone interact. energy: -2.440 local terms energy: -343.798097 where: bonds (distance) C4'-P energy: -61.046 bonds (distance) P-C4' energy: -66.794 flat angles C4'-P-C4' energy: -73.439 flat angles P-C4'-P energy: -49.523 tors. eta vs tors. theta energy: -92.996 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1057.849929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.849929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.270509 (E_RNA) where: Base-Base interactions energy: -740.695 where: short stacking energy: -303.255 Base-Backbone interact. energy: 0.345 local terms energy: -323.920360 where: bonds (distance) C4'-P energy: -56.391 bonds (distance) P-C4' energy: -60.524 flat angles C4'-P-C4' energy: -75.530 flat angles P-C4'-P energy: -39.128 tors. eta vs tors. theta energy: -92.347 Dist. restrs. and SS energy: 6.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1018.105390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.105390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.828002 (E_RNA) where: Base-Base interactions energy: -714.035 where: short stacking energy: -293.488 Base-Backbone interact. energy: 1.322 local terms energy: -311.114685 where: bonds (distance) C4'-P energy: -56.890 bonds (distance) P-C4' energy: -57.027 flat angles C4'-P-C4' energy: -65.914 flat angles P-C4'-P energy: -43.835 tors. eta vs tors. theta energy: -87.448 Dist. restrs. and SS energy: 5.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -965.640063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.640063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.114684 (E_RNA) where: Base-Base interactions energy: -665.264 where: short stacking energy: -272.302 Base-Backbone interact. energy: 0.767 local terms energy: -302.617658 where: bonds (distance) C4'-P energy: -56.389 bonds (distance) P-C4' energy: -52.309 flat angles C4'-P-C4' energy: -70.171 flat angles P-C4'-P energy: -42.684 tors. eta vs tors. theta energy: -81.064 Dist. restrs. and SS energy: 1.475 (S_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: 313 Temperature: 1.150000 Total energy: -910.521215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.521215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.065375 (E_RNA) where: Base-Base interactions energy: -627.205 where: short stacking energy: -257.049 Base-Backbone interact. energy: -0.940 local terms energy: -288.920721 where: bonds (distance) C4'-P energy: -57.568 bonds (distance) P-C4' energy: -54.567 flat angles C4'-P-C4' energy: -70.321 flat angles P-C4'-P energy: -39.372 tors. eta vs tors. theta energy: -67.092 Dist. restrs. and SS energy: 6.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -879.079362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.079362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.157127 (E_RNA) where: Base-Base interactions energy: -599.245 where: short stacking energy: -257.221 Base-Backbone interact. energy: -1.382 local terms energy: -279.529456 where: bonds (distance) C4'-P energy: -52.425 bonds (distance) P-C4' energy: -53.556 flat angles C4'-P-C4' energy: -58.655 flat angles P-C4'-P energy: -42.209 tors. eta vs tors. theta energy: -72.685 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -892.787079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.787079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.751022 (E_RNA) where: Base-Base interactions energy: -608.834 where: short stacking energy: -244.964 Base-Backbone interact. energy: -1.436 local terms energy: -284.481149 where: bonds (distance) C4'-P energy: -58.036 bonds (distance) P-C4' energy: -50.617 flat angles C4'-P-C4' energy: -66.877 flat angles P-C4'-P energy: -41.550 tors. eta vs tors. theta energy: -67.402 Dist. restrs. and SS energy: 1.964 (S_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: 313 Temperature: 1.300000 Total energy: -774.734246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.734246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.358900 (E_RNA) where: Base-Base interactions energy: -541.251 where: short stacking energy: -230.783 Base-Backbone interact. energy: -2.063 local terms energy: -233.044805 where: bonds (distance) C4'-P energy: -50.354 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -57.349 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -58.810 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -710.733964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.733964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.268277 (E_RNA) where: Base-Base interactions energy: -487.460 where: short stacking energy: -206.590 Base-Backbone interact. energy: 0.135 local terms energy: -228.943337 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -60.427 flat angles C4'-P-C4' energy: -51.262 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -42.930 Dist. restrs. and SS energy: 5.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1132.601144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.601144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.869318 (E_RNA) where: Base-Base interactions energy: -788.750 where: short stacking energy: -321.837 Base-Backbone interact. energy: -1.237 local terms energy: -347.881826 where: bonds (distance) C4'-P energy: -58.267 bonds (distance) P-C4' energy: -66.147 flat angles C4'-P-C4' energy: -80.952 flat angles P-C4'-P energy: -55.278 tors. eta vs tors. theta energy: -87.237 Dist. restrs. and SS energy: 5.268 (S_DIST_RNA) chem. 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: -1116.568518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.568518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.289809 (E_RNA) where: Base-Base interactions energy: -769.211 where: short stacking energy: -325.773 Base-Backbone interact. energy: -1.415 local terms energy: -347.664385 where: bonds (distance) C4'-P energy: -66.072 bonds (distance) P-C4' energy: -62.932 flat angles C4'-P-C4' energy: -72.287 flat angles P-C4'-P energy: -49.873 tors. eta vs tors. theta energy: -96.501 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1062.706845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.706845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.701933 (E_RNA) where: Base-Base interactions energy: -734.206 where: short stacking energy: -327.705 Base-Backbone interact. energy: -0.380 local terms energy: -334.116328 where: bonds (distance) C4'-P energy: -71.602 bonds (distance) P-C4' energy: -56.996 flat angles C4'-P-C4' energy: -68.002 flat angles P-C4'-P energy: -39.616 tors. eta vs tors. theta energy: -97.900 Dist. restrs. and SS energy: 5.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1039.439748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.439748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.458454 (E_RNA) where: Base-Base interactions energy: -741.445 where: short stacking energy: -312.049 Base-Backbone interact. energy: 0.143 local terms energy: -305.156361 where: bonds (distance) C4'-P energy: -50.029 bonds (distance) P-C4' energy: -50.859 flat angles C4'-P-C4' energy: -70.320 flat angles P-C4'-P energy: -42.394 tors. eta vs tors. theta energy: -91.555 Dist. restrs. and SS energy: 7.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -946.521016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.521016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.212448 (E_RNA) where: Base-Base interactions energy: -634.120 where: short stacking energy: -271.009 Base-Backbone interact. energy: -0.836 local terms energy: -313.256819 where: bonds (distance) C4'-P energy: -54.376 bonds (distance) P-C4' energy: -59.744 flat angles C4'-P-C4' energy: -72.689 flat angles P-C4'-P energy: -43.123 tors. eta vs tors. theta energy: -83.326 Dist. restrs. and SS energy: 1.691 (S_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: 314 Temperature: 1.150000 Total energy: -912.814095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.814095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.613456 (E_RNA) where: Base-Base interactions energy: -626.171 where: short stacking energy: -283.731 Base-Backbone interact. energy: -1.872 local terms energy: -290.571223 where: bonds (distance) C4'-P energy: -53.468 bonds (distance) P-C4' energy: -56.848 flat angles C4'-P-C4' energy: -69.252 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -76.003 Dist. restrs. and SS energy: 5.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -896.852067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.852067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.714126 (E_RNA) where: Base-Base interactions energy: -601.689 where: short stacking energy: -260.740 Base-Backbone interact. energy: 0.977 local terms energy: -297.002155 where: bonds (distance) C4'-P energy: -53.917 bonds (distance) P-C4' energy: -64.942 flat angles C4'-P-C4' energy: -63.593 flat angles P-C4'-P energy: -40.296 tors. eta vs tors. theta energy: -74.255 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -847.327926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.327926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.107622 (E_RNA) where: Base-Base interactions energy: -585.319 where: short stacking energy: -233.802 Base-Backbone interact. energy: -1.629 local terms energy: -262.159605 where: bonds (distance) C4'-P energy: -44.911 bonds (distance) P-C4' energy: -62.373 flat angles C4'-P-C4' energy: -61.366 flat angles P-C4'-P energy: -38.070 tors. eta vs tors. theta energy: -55.440 Dist. restrs. and SS energy: 1.780 (S_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: 314 Temperature: 1.300000 Total energy: -773.729381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.729381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.752802 (E_RNA) where: Base-Base interactions energy: -537.263 where: short stacking energy: -217.289 Base-Backbone interact. energy: 3.515 local terms energy: -247.004724 where: bonds (distance) C4'-P energy: -38.596 bonds (distance) P-C4' energy: -61.735 flat angles C4'-P-C4' energy: -55.737 flat angles P-C4'-P energy: -43.450 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 7.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -715.615498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.615498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.445024 (E_RNA) where: Base-Base interactions energy: -500.862 where: short stacking energy: -199.845 Base-Backbone interact. energy: -1.907 local terms energy: -219.675847 where: bonds (distance) C4'-P energy: -55.825 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -53.223 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: 6.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1153.600619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.600619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.757940 (E_RNA) where: Base-Base interactions energy: -811.814 where: short stacking energy: -321.115 Base-Backbone interact. energy: -1.227 local terms energy: -347.716917 where: bonds (distance) C4'-P energy: -72.154 bonds (distance) P-C4' energy: -60.126 flat angles C4'-P-C4' energy: -75.367 flat angles P-C4'-P energy: -50.244 tors. eta vs tors. theta energy: -89.826 Dist. restrs. and SS energy: 7.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1095.822294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.822294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.613007 (E_RNA) where: Base-Base interactions energy: -755.695 where: short stacking energy: -308.268 Base-Backbone interact. energy: -1.863 local terms energy: -341.055013 where: bonds (distance) C4'-P energy: -69.485 bonds (distance) P-C4' energy: -65.107 flat angles C4'-P-C4' energy: -72.213 flat angles P-C4'-P energy: -44.616 tors. eta vs tors. theta energy: -89.634 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1089.689690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.689690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.466821 (E_RNA) where: Base-Base interactions energy: -744.925 where: short stacking energy: -313.351 Base-Backbone interact. energy: -2.226 local terms energy: -348.315687 where: bonds (distance) C4'-P energy: -74.027 bonds (distance) P-C4' energy: -51.750 flat angles C4'-P-C4' energy: -67.713 flat angles P-C4'-P energy: -55.644 tors. eta vs tors. theta energy: -99.182 Dist. restrs. and SS energy: 5.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1034.183008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.183008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.229537 (E_RNA) where: Base-Base interactions energy: -717.321 where: short stacking energy: -281.830 Base-Backbone interact. energy: -1.386 local terms energy: -320.522882 where: bonds (distance) C4'-P energy: -57.197 bonds (distance) P-C4' energy: -67.257 flat angles C4'-P-C4' energy: -67.654 flat angles P-C4'-P energy: -45.922 tors. eta vs tors. theta energy: -82.494 Dist. restrs. and SS energy: 5.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -926.369283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.369283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.039743 (E_RNA) where: Base-Base interactions energy: -628.780 where: short stacking energy: -256.163 Base-Backbone interact. energy: -0.476 local terms energy: -299.783966 where: bonds (distance) C4'-P energy: -68.586 bonds (distance) P-C4' energy: -50.397 flat angles C4'-P-C4' energy: -56.141 flat angles P-C4'-P energy: -50.626 tors. eta vs tors. theta energy: -74.034 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -880.836028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.836028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.406405 (E_RNA) where: Base-Base interactions energy: -589.747 where: short stacking energy: -238.849 Base-Backbone interact. energy: -1.033 local terms energy: -293.627094 where: bonds (distance) C4'-P energy: -57.753 bonds (distance) P-C4' energy: -64.458 flat angles C4'-P-C4' energy: -63.764 flat angles P-C4'-P energy: -43.064 tors. eta vs tors. theta energy: -64.588 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -888.757091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.757091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.189138 (E_RNA) where: Base-Base interactions energy: -597.212 where: short stacking energy: -246.254 Base-Backbone interact. energy: -0.996 local terms energy: -292.981731 where: bonds (distance) C4'-P energy: -54.529 bonds (distance) P-C4' energy: -55.931 flat angles C4'-P-C4' energy: -63.256 flat angles P-C4'-P energy: -41.326 tors. eta vs tors. theta energy: -77.939 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -902.156527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.156527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.309912 (E_RNA) where: Base-Base interactions energy: -640.055 where: short stacking energy: -261.319 Base-Backbone interact. energy: -2.463 local terms energy: -261.791507 where: bonds (distance) C4'-P energy: -58.330 bonds (distance) P-C4' energy: -55.732 flat angles C4'-P-C4' energy: -57.954 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -61.023 Dist. restrs. and SS energy: 2.153 (S_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: 315 Temperature: 1.300000 Total energy: -793.942598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.942598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.902652 (E_RNA) where: Base-Base interactions energy: -547.587 where: short stacking energy: -226.914 Base-Backbone interact. energy: -1.039 local terms energy: -247.275904 where: bonds (distance) C4'-P energy: -53.402 bonds (distance) P-C4' energy: -54.988 flat angles C4'-P-C4' energy: -62.484 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -698.033515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.033515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.455551 (E_RNA) where: Base-Base interactions energy: -479.450 where: short stacking energy: -182.497 Base-Backbone interact. energy: -1.595 local terms energy: -219.409874 where: bonds (distance) C4'-P energy: -41.797 bonds (distance) P-C4' energy: -66.518 flat angles C4'-P-C4' energy: -45.943 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -32.431 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1145.508171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.508171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.258008 (E_RNA) where: Base-Base interactions energy: -798.812 where: short stacking energy: -318.548 Base-Backbone interact. energy: -0.392 local terms energy: -352.053983 where: bonds (distance) C4'-P energy: -64.772 bonds (distance) P-C4' energy: -75.311 flat angles C4'-P-C4' energy: -70.705 flat angles P-C4'-P energy: -47.211 tors. eta vs tors. theta energy: -94.055 Dist. restrs. and SS energy: 5.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1120.511544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.511544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.349949 (E_RNA) where: Base-Base interactions energy: -773.997 where: short stacking energy: -315.020 Base-Backbone interact. energy: -2.793 local terms energy: -345.559589 where: bonds (distance) C4'-P energy: -62.661 bonds (distance) P-C4' energy: -74.201 flat angles C4'-P-C4' energy: -77.124 flat angles P-C4'-P energy: -45.520 tors. eta vs tors. theta energy: -86.053 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1061.860219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.860219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.804903 (E_RNA) where: Base-Base interactions energy: -726.979 where: short stacking energy: -316.804 Base-Backbone interact. energy: -0.883 local terms energy: -340.942970 where: bonds (distance) C4'-P energy: -59.579 bonds (distance) P-C4' energy: -69.231 flat angles C4'-P-C4' energy: -68.846 flat angles P-C4'-P energy: -47.956 tors. eta vs tors. theta energy: -95.331 Dist. restrs. and SS energy: 6.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1019.443446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.443446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.959825 (E_RNA) where: Base-Base interactions energy: -697.015 where: short stacking energy: -300.261 Base-Backbone interact. energy: -2.729 local terms energy: -324.216193 where: bonds (distance) C4'-P energy: -67.695 bonds (distance) P-C4' energy: -59.389 flat angles C4'-P-C4' energy: -70.512 flat angles P-C4'-P energy: -48.799 tors. eta vs tors. theta energy: -77.821 Dist. restrs. and SS energy: 4.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -909.778114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.778114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.400267 (E_RNA) where: Base-Base interactions energy: -590.812 where: short stacking energy: -254.331 Base-Backbone interact. energy: -0.002 local terms energy: -319.586102 where: bonds (distance) C4'-P energy: -61.296 bonds (distance) P-C4' energy: -66.857 flat angles C4'-P-C4' energy: -66.146 flat angles P-C4'-P energy: -50.691 tors. eta vs tors. theta energy: -74.596 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -911.104807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.104807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.687157 (E_RNA) where: Base-Base interactions energy: -613.035 where: short stacking energy: -265.009 Base-Backbone interact. energy: -1.174 local terms energy: -299.477640 where: bonds (distance) C4'-P energy: -51.740 bonds (distance) P-C4' energy: -54.881 flat angles C4'-P-C4' energy: -66.631 flat angles P-C4'-P energy: -48.361 tors. eta vs tors. theta energy: -77.864 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -858.559866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.559866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.958430 (E_RNA) where: Base-Base interactions energy: -579.685 where: short stacking energy: -233.946 Base-Backbone interact. energy: 1.866 local terms energy: -283.139436 where: bonds (distance) C4'-P energy: -57.077 bonds (distance) P-C4' energy: -62.837 flat angles C4'-P-C4' energy: -69.110 flat angles P-C4'-P energy: -38.057 tors. eta vs tors. theta energy: -56.059 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -865.284533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.284533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.749821 (E_RNA) where: Base-Base interactions energy: -602.672 where: short stacking energy: -240.557 Base-Backbone interact. energy: -1.822 local terms energy: -265.256239 where: bonds (distance) C4'-P energy: -53.930 bonds (distance) P-C4' energy: -52.949 flat angles C4'-P-C4' energy: -59.973 flat angles P-C4'-P energy: -38.707 tors. eta vs tors. theta energy: -59.697 Dist. restrs. and SS energy: 4.465 (S_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: 316 Temperature: 1.300000 Total energy: -793.343526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.343526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.249326 (E_RNA) where: Base-Base interactions energy: -538.242 where: short stacking energy: -223.997 Base-Backbone interact. energy: -0.407 local terms energy: -255.600467 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -60.936 flat angles C4'-P-C4' energy: -55.272 flat angles P-C4'-P energy: -37.955 tors. eta vs tors. theta energy: -55.714 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -708.064736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.064736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.588845 (E_RNA) where: Base-Base interactions energy: -480.788 where: short stacking energy: -186.951 Base-Backbone interact. energy: -1.367 local terms energy: -236.433677 where: bonds (distance) C4'-P energy: -53.252 bonds (distance) P-C4' energy: -53.175 flat angles C4'-P-C4' energy: -51.059 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -45.423 Dist. restrs. and SS energy: 10.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1129.327302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.327302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.875974 (E_RNA) where: Base-Base interactions energy: -793.792 where: short stacking energy: -322.334 Base-Backbone interact. energy: -0.331 local terms energy: -341.752462 where: bonds (distance) C4'-P energy: -58.286 bonds (distance) P-C4' energy: -62.939 flat angles C4'-P-C4' energy: -74.880 flat angles P-C4'-P energy: -50.103 tors. eta vs tors. theta energy: -95.543 Dist. restrs. and SS energy: 6.549 (S_DIST_RNA) chem. 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: -1120.033318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.033318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.867646 (E_RNA) where: Base-Base interactions energy: -776.103 where: short stacking energy: -321.258 Base-Backbone interact. energy: 0.099 local terms energy: -345.864056 where: bonds (distance) C4'-P energy: -58.118 bonds (distance) P-C4' energy: -68.712 flat angles C4'-P-C4' energy: -76.555 flat angles P-C4'-P energy: -50.211 tors. eta vs tors. theta energy: -92.268 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1043.346135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.346135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.713303 (E_RNA) where: Base-Base interactions energy: -722.163 where: short stacking energy: -293.382 Base-Backbone interact. energy: -0.806 local terms energy: -327.745183 where: bonds (distance) C4'-P energy: -56.424 bonds (distance) P-C4' energy: -65.203 flat angles C4'-P-C4' energy: -65.574 flat angles P-C4'-P energy: -55.703 tors. eta vs tors. theta energy: -84.841 Dist. restrs. and SS energy: 7.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1018.586741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.586741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.017740 (E_RNA) where: Base-Base interactions energy: -701.168 where: short stacking energy: -289.813 Base-Backbone interact. energy: -1.426 local terms energy: -321.424365 where: bonds (distance) C4'-P energy: -52.091 bonds (distance) P-C4' energy: -65.104 flat angles C4'-P-C4' energy: -77.804 flat angles P-C4'-P energy: -40.231 tors. eta vs tors. theta energy: -86.194 Dist. restrs. and SS energy: 5.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -909.342906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.342906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.247265 (E_RNA) where: Base-Base interactions energy: -609.900 where: short stacking energy: -258.456 Base-Backbone interact. energy: -0.399 local terms energy: -300.948150 where: bonds (distance) C4'-P energy: -53.205 bonds (distance) P-C4' energy: -66.497 flat angles C4'-P-C4' energy: -61.230 flat angles P-C4'-P energy: -37.781 tors. eta vs tors. theta energy: -82.235 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -909.601618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.601618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.968279 (E_RNA) where: Base-Base interactions energy: -626.653 where: short stacking energy: -250.596 Base-Backbone interact. energy: -0.527 local terms energy: -283.788143 where: bonds (distance) C4'-P energy: -55.762 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -63.859 flat angles P-C4'-P energy: -43.564 tors. eta vs tors. theta energy: -72.373 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -861.194376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.194376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.365895 (E_RNA) where: Base-Base interactions energy: -581.951 where: short stacking energy: -232.873 Base-Backbone interact. energy: -1.354 local terms energy: -280.060785 where: bonds (distance) C4'-P energy: -53.864 bonds (distance) P-C4' energy: -58.957 flat angles C4'-P-C4' energy: -61.141 flat angles P-C4'-P energy: -40.747 tors. eta vs tors. theta energy: -65.352 Dist. restrs. and SS energy: 2.172 (S_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: 317 Temperature: 1.250000 Total energy: -805.554562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.554562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.014397 (E_RNA) where: Base-Base interactions energy: -556.091 where: short stacking energy: -227.501 Base-Backbone interact. energy: -2.639 local terms energy: -248.284396 where: bonds (distance) C4'-P energy: -39.089 bonds (distance) P-C4' energy: -55.551 flat angles C4'-P-C4' energy: -58.569 flat angles P-C4'-P energy: -40.683 tors. eta vs tors. theta energy: -54.392 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -819.941674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.941674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.194273 (E_RNA) where: Base-Base interactions energy: -544.651 where: short stacking energy: -226.160 Base-Backbone interact. energy: -0.995 local terms energy: -274.548441 where: bonds (distance) C4'-P energy: -52.187 bonds (distance) P-C4' energy: -58.621 flat angles C4'-P-C4' energy: -62.683 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -67.635 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -731.439372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.439372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.434971 (E_RNA) where: Base-Base interactions energy: -496.311 where: short stacking energy: -213.000 Base-Backbone interact. energy: -2.526 local terms energy: -235.597730 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -53.884 flat angles C4'-P-C4' energy: -57.029 flat angles P-C4'-P energy: -39.381 tors. eta vs tors. theta energy: -56.435 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1141.323602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.323602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.069912 (E_RNA) where: Base-Base interactions energy: -787.725 where: short stacking energy: -335.576 Base-Backbone interact. energy: -2.482 local terms energy: -352.863703 where: bonds (distance) C4'-P energy: -62.797 bonds (distance) P-C4' energy: -65.638 flat angles C4'-P-C4' energy: -76.515 flat angles P-C4'-P energy: -56.875 tors. eta vs tors. theta energy: -91.039 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1097.357531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.357531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.524613 (E_RNA) where: Base-Base interactions energy: -758.087 where: short stacking energy: -321.862 Base-Backbone interact. energy: -1.159 local terms energy: -346.278177 where: bonds (distance) C4'-P energy: -62.216 bonds (distance) P-C4' energy: -65.084 flat angles C4'-P-C4' energy: -72.034 flat angles P-C4'-P energy: -54.295 tors. eta vs tors. theta energy: -92.648 Dist. restrs. and SS energy: 8.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1028.905249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.905249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.983092 (E_RNA) where: Base-Base interactions energy: -713.404 where: short stacking energy: -307.556 Base-Backbone interact. energy: -0.280 local terms energy: -321.298574 where: bonds (distance) C4'-P energy: -60.118 bonds (distance) P-C4' energy: -53.395 flat angles C4'-P-C4' energy: -75.095 flat angles P-C4'-P energy: -44.036 tors. eta vs tors. theta energy: -88.655 Dist. restrs. and SS energy: 6.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1026.535343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.535343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.594838 (E_RNA) where: Base-Base interactions energy: -731.576 where: short stacking energy: -291.618 Base-Backbone interact. energy: -1.174 local terms energy: -299.844986 where: bonds (distance) C4'-P energy: -56.490 bonds (distance) P-C4' energy: -49.566 flat angles C4'-P-C4' energy: -64.751 flat angles P-C4'-P energy: -39.326 tors. eta vs tors. theta energy: -89.712 Dist. restrs. and SS energy: 6.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -924.353840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.353840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.619836 (E_RNA) where: Base-Base interactions energy: -626.937 where: short stacking energy: -289.019 Base-Backbone interact. energy: -0.215 local terms energy: -297.468014 where: bonds (distance) C4'-P energy: -60.264 bonds (distance) P-C4' energy: -51.437 flat angles C4'-P-C4' energy: -65.922 flat angles P-C4'-P energy: -53.899 tors. eta vs tors. theta energy: -65.946 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -918.385595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.385595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.162233 (E_RNA) where: Base-Base interactions energy: -630.122 where: short stacking energy: -256.834 Base-Backbone interact. energy: 1.560 local terms energy: -291.600221 where: bonds (distance) C4'-P energy: -38.851 bonds (distance) P-C4' energy: -64.184 flat angles C4'-P-C4' energy: -69.865 flat angles P-C4'-P energy: -46.934 tors. eta vs tors. theta energy: -71.766 Dist. restrs. and SS energy: 1.777 (S_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: 318 Temperature: 1.200000 Total energy: -899.811599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.811599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.351890 (E_RNA) where: Base-Base interactions energy: -631.178 where: short stacking energy: -256.689 Base-Backbone interact. energy: -1.795 local terms energy: -269.378723 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -54.053 flat angles C4'-P-C4' energy: -58.990 flat angles P-C4'-P energy: -40.997 tors. eta vs tors. theta energy: -73.069 Dist. restrs. and SS energy: 2.540 (S_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: 318 Temperature: 1.250000 Total energy: -813.866152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.866152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.426699 (E_RNA) where: Base-Base interactions energy: -531.369 where: short stacking energy: -226.368 Base-Backbone interact. energy: -1.439 local terms energy: -284.618636 where: bonds (distance) C4'-P energy: -53.717 bonds (distance) P-C4' energy: -63.029 flat angles C4'-P-C4' energy: -67.372 flat angles P-C4'-P energy: -41.033 tors. eta vs tors. theta energy: -59.468 Dist. restrs. and SS energy: 3.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -796.521408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.521408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.056105 (E_RNA) where: Base-Base interactions energy: -532.452 where: short stacking energy: -227.634 Base-Backbone interact. energy: -1.319 local terms energy: -264.284505 where: bonds (distance) C4'-P energy: -48.142 bonds (distance) P-C4' energy: -60.104 flat angles C4'-P-C4' energy: -56.102 flat angles P-C4'-P energy: -39.333 tors. eta vs tors. theta energy: -60.602 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -701.144814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.144814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.932701 (E_RNA) where: Base-Base interactions energy: -461.800 where: short stacking energy: -171.485 Base-Backbone interact. energy: -1.958 local terms energy: -240.174992 where: bonds (distance) C4'-P energy: -51.944 bonds (distance) P-C4' energy: -55.068 flat angles C4'-P-C4' energy: -48.024 flat angles P-C4'-P energy: -44.436 tors. eta vs tors. theta energy: -40.704 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1147.827140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.827140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.861102 (E_RNA) where: Base-Base interactions energy: -799.007 where: short stacking energy: -318.678 Base-Backbone interact. energy: -1.648 local terms energy: -349.205859 where: bonds (distance) C4'-P energy: -62.224 bonds (distance) P-C4' energy: -61.757 flat angles C4'-P-C4' energy: -74.907 flat angles P-C4'-P energy: -53.868 tors. eta vs tors. theta energy: -96.449 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1104.433764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.433764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.886795 (E_RNA) where: Base-Base interactions energy: -773.355 where: short stacking energy: -315.083 Base-Backbone interact. energy: -0.884 local terms energy: -336.647537 where: bonds (distance) C4'-P energy: -70.109 bonds (distance) P-C4' energy: -66.974 flat angles C4'-P-C4' energy: -67.745 flat angles P-C4'-P energy: -40.944 tors. eta vs tors. theta energy: -90.875 Dist. restrs. and SS energy: 6.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1051.715541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.715541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.557671 (E_RNA) where: Base-Base interactions energy: -725.225 where: short stacking energy: -297.185 Base-Backbone interact. energy: -0.733 local terms energy: -331.599849 where: bonds (distance) C4'-P energy: -66.127 bonds (distance) P-C4' energy: -57.974 flat angles C4'-P-C4' energy: -70.936 flat angles P-C4'-P energy: -51.269 tors. eta vs tors. theta energy: -85.294 Dist. restrs. and SS energy: 5.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -996.572740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.572740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.356307 (E_RNA) where: Base-Base interactions energy: -685.336 where: short stacking energy: -292.973 Base-Backbone interact. energy: 0.023 local terms energy: -318.042955 where: bonds (distance) C4'-P energy: -66.354 bonds (distance) P-C4' energy: -67.180 flat angles C4'-P-C4' energy: -63.497 flat angles P-C4'-P energy: -37.816 tors. eta vs tors. theta energy: -83.196 Dist. restrs. and SS energy: 6.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -906.935024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.935024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.551972 (E_RNA) where: Base-Base interactions energy: -607.736 where: short stacking energy: -263.803 Base-Backbone interact. energy: -0.577 local terms energy: -299.239329 where: bonds (distance) C4'-P energy: -54.200 bonds (distance) P-C4' energy: -55.224 flat angles C4'-P-C4' energy: -71.300 flat angles P-C4'-P energy: -45.458 tors. eta vs tors. theta energy: -73.057 Dist. restrs. and SS energy: 0.617 (S_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: 319 Temperature: 1.150000 Total energy: -906.519664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.519664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.040229 (E_RNA) where: Base-Base interactions energy: -603.430 where: short stacking energy: -259.255 Base-Backbone interact. energy: -1.551 local terms energy: -302.059329 where: bonds (distance) C4'-P energy: -57.186 bonds (distance) P-C4' energy: -60.029 flat angles C4'-P-C4' energy: -63.903 flat angles P-C4'-P energy: -45.074 tors. eta vs tors. theta energy: -75.867 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -901.030920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.030920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.516048 (E_RNA) where: Base-Base interactions energy: -620.640 where: short stacking energy: -265.862 Base-Backbone interact. energy: -1.189 local terms energy: -280.686550 where: bonds (distance) C4'-P energy: -55.777 bonds (distance) P-C4' energy: -54.015 flat angles C4'-P-C4' energy: -59.042 flat angles P-C4'-P energy: -40.554 tors. eta vs tors. theta energy: -71.298 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -838.778386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.778386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.581741 (E_RNA) where: Base-Base interactions energy: -574.635 where: short stacking energy: -234.867 Base-Backbone interact. energy: -0.943 local terms energy: -264.004200 where: bonds (distance) C4'-P energy: -55.167 bonds (distance) P-C4' energy: -56.740 flat angles C4'-P-C4' energy: -53.104 flat angles P-C4'-P energy: -37.951 tors. eta vs tors. theta energy: -61.042 Dist. restrs. and SS energy: 0.803 (S_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: 319 Temperature: 1.300000 Total energy: -824.840361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.840361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.882944 (E_RNA) where: Base-Base interactions energy: -577.566 where: short stacking energy: -244.715 Base-Backbone interact. energy: -0.250 local terms energy: -248.066643 where: bonds (distance) C4'-P energy: -46.958 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -59.404 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -66.849 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -736.943686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.943686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.206995 (E_RNA) where: Base-Base interactions energy: -495.112 where: short stacking energy: -176.981 Base-Backbone interact. energy: -0.310 local terms energy: -242.784872 where: bonds (distance) C4'-P energy: -43.470 bonds (distance) P-C4' energy: -65.619 flat angles C4'-P-C4' energy: -58.460 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -42.306 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1112.638576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.638576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.167007 (E_RNA) where: Base-Base interactions energy: -774.132 where: short stacking energy: -322.263 Base-Backbone interact. energy: -2.396 local terms energy: -337.638760 where: bonds (distance) C4'-P energy: -56.877 bonds (distance) P-C4' energy: -58.340 flat angles C4'-P-C4' energy: -72.937 flat angles P-C4'-P energy: -57.507 tors. eta vs tors. theta energy: -91.978 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1091.697750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.697750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.483623 (E_RNA) where: Base-Base interactions energy: -766.670 where: short stacking energy: -301.815 Base-Backbone interact. energy: -0.377 local terms energy: -331.436227 where: bonds (distance) C4'-P energy: -63.869 bonds (distance) P-C4' energy: -62.321 flat angles C4'-P-C4' energy: -70.864 flat angles P-C4'-P energy: -45.140 tors. eta vs tors. theta energy: -89.242 Dist. restrs. and SS energy: 6.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1036.218595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.218595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.910767 (E_RNA) where: Base-Base interactions energy: -727.609 where: short stacking energy: -298.840 Base-Backbone interact. energy: 0.829 local terms energy: -316.131365 where: bonds (distance) C4'-P energy: -56.510 bonds (distance) P-C4' energy: -58.629 flat angles C4'-P-C4' energy: -69.897 flat angles P-C4'-P energy: -46.723 tors. eta vs tors. theta energy: -84.374 Dist. restrs. and SS energy: 6.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1041.928127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.928127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.966162 (E_RNA) where: Base-Base interactions energy: -727.661 where: short stacking energy: -307.882 Base-Backbone interact. energy: -1.501 local terms energy: -320.803690 where: bonds (distance) C4'-P energy: -51.493 bonds (distance) P-C4' energy: -57.056 flat angles C4'-P-C4' energy: -77.270 flat angles P-C4'-P energy: -45.709 tors. eta vs tors. theta energy: -89.276 Dist. restrs. and SS energy: 8.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -940.526158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.526158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.661740 (E_RNA) where: Base-Base interactions energy: -633.910 where: short stacking energy: -280.416 Base-Backbone interact. energy: 0.461 local terms energy: -307.213510 where: bonds (distance) C4'-P energy: -48.860 bonds (distance) P-C4' energy: -60.571 flat angles C4'-P-C4' energy: -70.389 flat angles P-C4'-P energy: -49.965 tors. eta vs tors. theta energy: -77.428 Dist. restrs. and SS energy: 0.136 (S_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: 320 Temperature: 1.150000 Total energy: -942.652215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.652215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.264272 (E_RNA) where: Base-Base interactions energy: -635.440 where: short stacking energy: -262.708 Base-Backbone interact. energy: -0.966 local terms energy: -306.858898 where: bonds (distance) C4'-P energy: -62.636 bonds (distance) P-C4' energy: -60.613 flat angles C4'-P-C4' energy: -63.847 flat angles P-C4'-P energy: -41.388 tors. eta vs tors. theta energy: -78.374 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -892.733496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.733496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.362137 (E_RNA) where: Base-Base interactions energy: -624.186 where: short stacking energy: -254.073 Base-Backbone interact. energy: -0.606 local terms energy: -269.569432 where: bonds (distance) C4'-P energy: -42.683 bonds (distance) P-C4' energy: -50.731 flat angles C4'-P-C4' energy: -68.307 flat angles P-C4'-P energy: -36.773 tors. eta vs tors. theta energy: -71.076 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -827.117271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.117271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.501737 (E_RNA) where: Base-Base interactions energy: -568.824 where: short stacking energy: -237.783 Base-Backbone interact. energy: -1.232 local terms energy: -258.445635 where: bonds (distance) C4'-P energy: -62.834 bonds (distance) P-C4' energy: -43.861 flat angles C4'-P-C4' energy: -51.041 flat angles P-C4'-P energy: -39.597 tors. eta vs tors. theta energy: -61.112 Dist. restrs. and SS energy: 1.384 (S_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: 320 Temperature: 1.300000 Total energy: -794.219577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.219577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.868310 (E_RNA) where: Base-Base interactions energy: -548.051 where: short stacking energy: -236.765 Base-Backbone interact. energy: -1.867 local terms energy: -245.950093 where: bonds (distance) C4'-P energy: -46.734 bonds (distance) P-C4' energy: -47.150 flat angles C4'-P-C4' energy: -50.988 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -69.463 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -731.218857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.218857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.899485 (E_RNA) where: Base-Base interactions energy: -519.012 where: short stacking energy: -216.896 Base-Backbone interact. energy: 3.065 local terms energy: -217.952998 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -62.535 flat angles C4'-P-C4' energy: -42.698 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1120.137575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.137575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.837079 (E_RNA) where: Base-Base interactions energy: -791.425 where: short stacking energy: -314.231 Base-Backbone interact. energy: -1.563 local terms energy: -328.848438 where: bonds (distance) C4'-P energy: -57.867 bonds (distance) P-C4' energy: -55.274 flat angles C4'-P-C4' energy: -75.395 flat angles P-C4'-P energy: -52.160 tors. eta vs tors. theta energy: -88.153 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1095.926673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.926673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.886686 (E_RNA) where: Base-Base interactions energy: -763.868 where: short stacking energy: -315.563 Base-Backbone interact. energy: -1.482 local terms energy: -337.536759 where: bonds (distance) C4'-P energy: -65.350 bonds (distance) P-C4' energy: -62.111 flat angles C4'-P-C4' energy: -78.303 flat angles P-C4'-P energy: -42.464 tors. eta vs tors. theta energy: -89.308 Dist. restrs. and SS energy: 6.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1055.601844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.601844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.057611 (E_RNA) where: Base-Base interactions energy: -722.698 where: short stacking energy: -300.341 Base-Backbone interact. energy: -0.474 local terms energy: -338.885963 where: bonds (distance) C4'-P energy: -64.552 bonds (distance) P-C4' energy: -65.531 flat angles C4'-P-C4' energy: -68.815 flat angles P-C4'-P energy: -51.548 tors. eta vs tors. theta energy: -88.440 Dist. restrs. and SS energy: 6.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1035.901607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.901607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.000227 (E_RNA) where: Base-Base interactions energy: -716.831 where: short stacking energy: -288.857 Base-Backbone interact. energy: -0.230 local terms energy: -324.938830 where: bonds (distance) C4'-P energy: -53.114 bonds (distance) P-C4' energy: -73.220 flat angles C4'-P-C4' energy: -60.207 flat angles P-C4'-P energy: -45.212 tors. eta vs tors. theta energy: -93.186 Dist. restrs. and SS energy: 6.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -926.746053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.746053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.364594 (E_RNA) where: Base-Base interactions energy: -630.649 where: short stacking energy: -277.025 Base-Backbone interact. energy: 0.007 local terms energy: -296.721957 where: bonds (distance) C4'-P energy: -47.515 bonds (distance) P-C4' energy: -57.369 flat angles C4'-P-C4' energy: -67.676 flat angles P-C4'-P energy: -43.041 tors. eta vs tors. theta energy: -81.122 Dist. restrs. and SS energy: 0.619 (S_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: 321 Temperature: 1.150000 Total energy: -934.245293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.245293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.315427 (E_RNA) where: Base-Base interactions energy: -638.897 where: short stacking energy: -280.510 Base-Backbone interact. energy: -0.508 local terms energy: -294.909613 where: bonds (distance) C4'-P energy: -63.106 bonds (distance) P-C4' energy: -53.457 flat angles C4'-P-C4' energy: -54.721 flat angles P-C4'-P energy: -46.512 tors. eta vs tors. theta energy: -77.113 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -899.786108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.786108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.479583 (E_RNA) where: Base-Base interactions energy: -614.972 where: short stacking energy: -260.006 Base-Backbone interact. energy: 0.216 local terms energy: -291.723956 where: bonds (distance) C4'-P energy: -54.491 bonds (distance) P-C4' energy: -60.213 flat angles C4'-P-C4' energy: -66.910 flat angles P-C4'-P energy: -42.574 tors. eta vs tors. theta energy: -67.536 Dist. restrs. and SS energy: 6.693 (S_DIST_RNA) chem. 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: -819.832354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.832354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.298506 (E_RNA) where: Base-Base interactions energy: -573.042 where: short stacking energy: -231.660 Base-Backbone interact. energy: -0.993 local terms energy: -246.262683 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -61.306 flat angles P-C4'-P energy: -37.449 tors. eta vs tors. theta energy: -63.123 Dist. restrs. and SS energy: 0.466 (S_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: 321 Temperature: 1.300000 Total energy: -780.575944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.575944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.900813 (E_RNA) where: Base-Base interactions energy: -517.266 where: short stacking energy: -222.204 Base-Backbone interact. energy: 0.036 local terms energy: -264.670358 where: bonds (distance) C4'-P energy: -63.257 bonds (distance) P-C4' energy: -55.384 flat angles C4'-P-C4' energy: -57.440 flat angles P-C4'-P energy: -36.357 tors. eta vs tors. theta energy: -52.233 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -743.901068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.901068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.265187 (E_RNA) where: Base-Base interactions energy: -515.413 where: short stacking energy: -219.983 Base-Backbone interact. energy: -0.907 local terms energy: -230.945521 where: bonds (distance) C4'-P energy: -52.584 bonds (distance) P-C4' energy: -36.959 flat angles C4'-P-C4' energy: -49.421 flat angles P-C4'-P energy: -32.733 tors. eta vs tors. theta energy: -59.249 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1131.857471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.857471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.556273 (E_RNA) where: Base-Base interactions energy: -809.857 where: short stacking energy: -318.617 Base-Backbone interact. energy: -2.503 local terms energy: -321.196017 where: bonds (distance) C4'-P energy: -67.541 bonds (distance) P-C4' energy: -55.296 flat angles C4'-P-C4' energy: -63.987 flat angles P-C4'-P energy: -45.419 tors. eta vs tors. theta energy: -88.953 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1089.289340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.289340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.941797 (E_RNA) where: Base-Base interactions energy: -744.298 where: short stacking energy: -329.891 Base-Backbone interact. energy: -0.622 local terms energy: -352.021272 where: bonds (distance) C4'-P energy: -63.556 bonds (distance) P-C4' energy: -56.840 flat angles C4'-P-C4' energy: -76.543 flat angles P-C4'-P energy: -54.104 tors. eta vs tors. theta energy: -100.977 Dist. restrs. and SS energy: 7.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1053.233451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.233451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.182044 (E_RNA) where: Base-Base interactions energy: -739.337 where: short stacking energy: -306.337 Base-Backbone interact. energy: -0.754 local terms energy: -319.091623 where: bonds (distance) C4'-P energy: -55.316 bonds (distance) P-C4' energy: -58.327 flat angles C4'-P-C4' energy: -70.814 flat angles P-C4'-P energy: -45.664 tors. eta vs tors. theta energy: -88.971 Dist. restrs. and SS energy: 5.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1022.767136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.767136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.053401 (E_RNA) where: Base-Base interactions energy: -718.028 where: short stacking energy: -293.754 Base-Backbone interact. energy: 1.189 local terms energy: -312.214788 where: bonds (distance) C4'-P energy: -48.279 bonds (distance) P-C4' energy: -63.249 flat angles C4'-P-C4' energy: -65.586 flat angles P-C4'-P energy: -49.327 tors. eta vs tors. theta energy: -85.774 Dist. restrs. and SS energy: 6.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -936.639255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.639255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.499435 (E_RNA) where: Base-Base interactions energy: -615.182 where: short stacking energy: -259.731 Base-Backbone interact. energy: -0.514 local terms energy: -321.803077 where: bonds (distance) C4'-P energy: -56.689 bonds (distance) P-C4' energy: -74.309 flat angles C4'-P-C4' energy: -68.952 flat angles P-C4'-P energy: -47.593 tors. eta vs tors. theta energy: -74.260 Dist. restrs. and SS energy: 0.860 (S_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: 322 Temperature: 1.150000 Total energy: -876.785979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.785979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.787067 (E_RNA) where: Base-Base interactions energy: -594.125 where: short stacking energy: -243.131 Base-Backbone interact. energy: -0.571 local terms energy: -284.091602 where: bonds (distance) C4'-P energy: -56.126 bonds (distance) P-C4' energy: -58.097 flat angles C4'-P-C4' energy: -68.214 flat angles P-C4'-P energy: -41.348 tors. eta vs tors. theta energy: -60.307 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -894.311955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.311955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.068630 (E_RNA) where: Base-Base interactions energy: -609.470 where: short stacking energy: -261.587 Base-Backbone interact. energy: -0.583 local terms energy: -291.016310 where: bonds (distance) C4'-P energy: -58.858 bonds (distance) P-C4' energy: -60.204 flat angles C4'-P-C4' energy: -58.903 flat angles P-C4'-P energy: -43.578 tors. eta vs tors. theta energy: -69.472 Dist. restrs. and SS energy: 6.757 (S_DIST_RNA) chem. 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: -835.392521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.392521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.294348 (E_RNA) where: Base-Base interactions energy: -554.921 where: short stacking energy: -228.783 Base-Backbone interact. energy: -0.843 local terms energy: -280.530594 where: bonds (distance) C4'-P energy: -53.672 bonds (distance) P-C4' energy: -69.911 flat angles C4'-P-C4' energy: -61.784 flat angles P-C4'-P energy: -41.758 tors. eta vs tors. theta energy: -53.405 Dist. restrs. and SS energy: 0.902 (S_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: 322 Temperature: 1.300000 Total energy: -805.392682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.392682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.433180 (E_RNA) where: Base-Base interactions energy: -549.012 where: short stacking energy: -219.093 Base-Backbone interact. energy: 2.527 local terms energy: -259.948105 where: bonds (distance) C4'-P energy: -46.879 bonds (distance) P-C4' energy: -57.761 flat angles C4'-P-C4' energy: -59.735 flat angles P-C4'-P energy: -48.727 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -764.754493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.754493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.158143 (E_RNA) where: Base-Base interactions energy: -516.335 where: short stacking energy: -224.573 Base-Backbone interact. energy: -1.121 local terms energy: -252.702672 where: bonds (distance) C4'-P energy: -40.251 bonds (distance) P-C4' energy: -55.859 flat angles C4'-P-C4' energy: -56.632 flat angles P-C4'-P energy: -43.054 tors. eta vs tors. theta energy: -56.907 Dist. restrs. and SS energy: 5.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1140.931788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.931788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.496217 (E_RNA) where: Base-Base interactions energy: -797.233 where: short stacking energy: -312.320 Base-Backbone interact. energy: -1.505 local terms energy: -343.757361 where: bonds (distance) C4'-P energy: -62.391 bonds (distance) P-C4' energy: -65.049 flat angles C4'-P-C4' energy: -64.725 flat angles P-C4'-P energy: -57.129 tors. eta vs tors. theta energy: -94.463 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1067.710959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.710959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.271933 (E_RNA) where: Base-Base interactions energy: -742.041 where: short stacking energy: -311.311 Base-Backbone interact. energy: -0.277 local terms energy: -332.953880 where: bonds (distance) C4'-P energy: -62.300 bonds (distance) P-C4' energy: -60.183 flat angles C4'-P-C4' energy: -69.038 flat angles P-C4'-P energy: -53.374 tors. eta vs tors. theta energy: -88.058 Dist. restrs. and SS energy: 7.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1018.548319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.548319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.348036 (E_RNA) where: Base-Base interactions energy: -702.169 where: short stacking energy: -283.079 Base-Backbone interact. energy: 0.074 local terms energy: -323.253251 where: bonds (distance) C4'-P energy: -68.478 bonds (distance) P-C4' energy: -60.524 flat angles C4'-P-C4' energy: -73.364 flat angles P-C4'-P energy: -46.457 tors. eta vs tors. theta energy: -74.430 Dist. restrs. and SS energy: 6.800 (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: 323 Temperature: 1.050000 Total energy: -1006.343649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.343649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.531691 (E_RNA) where: Base-Base interactions energy: -700.136 where: short stacking energy: -286.343 Base-Backbone interact. energy: -1.167 local terms energy: -311.228956 where: bonds (distance) C4'-P energy: -57.684 bonds (distance) P-C4' energy: -60.024 flat angles C4'-P-C4' energy: -65.073 flat angles P-C4'-P energy: -51.670 tors. eta vs tors. theta energy: -76.778 Dist. restrs. and SS energy: 6.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -935.474971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.474971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.335290 (E_RNA) where: Base-Base interactions energy: -626.131 where: short stacking energy: -254.716 Base-Backbone interact. energy: -1.689 local terms energy: -309.514994 where: bonds (distance) C4'-P energy: -52.545 bonds (distance) P-C4' energy: -61.728 flat angles C4'-P-C4' energy: -67.429 flat angles P-C4'-P energy: -54.930 tors. eta vs tors. theta energy: -72.882 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -900.630159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.630159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.083077 (E_RNA) where: Base-Base interactions energy: -633.578 where: short stacking energy: -253.010 Base-Backbone interact. energy: -0.440 local terms energy: -268.065349 where: bonds (distance) C4'-P energy: -57.518 bonds (distance) P-C4' energy: -53.764 flat angles C4'-P-C4' energy: -61.262 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -64.842 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -880.866130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.866130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.693101 (E_RNA) where: Base-Base interactions energy: -599.620 where: short stacking energy: -266.865 Base-Backbone interact. energy: -0.432 local terms energy: -282.640578 where: bonds (distance) C4'-P energy: -56.151 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -59.834 flat angles P-C4'-P energy: -51.221 tors. eta vs tors. theta energy: -69.565 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -832.057760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.057760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.515382 (E_RNA) where: Base-Base interactions energy: -544.275 where: short stacking energy: -228.610 Base-Backbone interact. energy: 1.162 local terms energy: -290.401947 where: bonds (distance) C4'-P energy: -49.888 bonds (distance) P-C4' energy: -64.057 flat angles C4'-P-C4' energy: -64.539 flat angles P-C4'-P energy: -46.849 tors. eta vs tors. theta energy: -65.069 Dist. restrs. and SS energy: 1.458 (S_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: 323 Temperature: 1.300000 Total energy: -745.624210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.624210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.300740 (E_RNA) where: Base-Base interactions energy: -502.519 where: short stacking energy: -210.247 Base-Backbone interact. energy: 4.918 local terms energy: -254.700094 where: bonds (distance) C4'-P energy: -52.007 bonds (distance) P-C4' energy: -63.435 flat angles C4'-P-C4' energy: -53.800 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -56.812 Dist. restrs. and SS energy: 6.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -725.783098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.783098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.935075 (E_RNA) where: Base-Base interactions energy: -499.746 where: short stacking energy: -198.262 Base-Backbone interact. energy: -0.566 local terms energy: -229.622557 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -65.332 flat angles C4'-P-C4' energy: -56.261 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: 4.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1146.811067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.811067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.028129 (E_RNA) where: Base-Base interactions energy: -805.356 where: short stacking energy: -314.378 Base-Backbone interact. energy: -1.873 local terms energy: -340.798720 where: bonds (distance) C4'-P energy: -64.844 bonds (distance) P-C4' energy: -64.206 flat angles C4'-P-C4' energy: -68.463 flat angles P-C4'-P energy: -53.247 tors. eta vs tors. theta energy: -90.039 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1074.833628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.833628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.396424 (E_RNA) where: Base-Base interactions energy: -757.634 where: short stacking energy: -306.151 Base-Backbone interact. energy: -1.725 local terms energy: -321.036681 where: bonds (distance) C4'-P energy: -59.238 bonds (distance) P-C4' energy: -57.198 flat angles C4'-P-C4' energy: -67.536 flat angles P-C4'-P energy: -48.223 tors. eta vs tors. theta energy: -88.842 Dist. restrs. and SS energy: 5.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1059.063751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.063751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.209641 (E_RNA) where: Base-Base interactions energy: -720.932 where: short stacking energy: -319.220 Base-Backbone interact. energy: -0.300 local terms energy: -344.977162 where: bonds (distance) C4'-P energy: -62.266 bonds (distance) P-C4' energy: -57.207 flat angles C4'-P-C4' energy: -71.281 flat angles P-C4'-P energy: -54.973 tors. eta vs tors. theta energy: -99.250 Dist. restrs. and SS energy: 7.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1026.371287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.371287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.478777 (E_RNA) where: Base-Base interactions energy: -724.597 where: short stacking energy: -299.522 Base-Backbone interact. energy: 0.443 local terms energy: -307.324729 where: bonds (distance) C4'-P energy: -60.995 bonds (distance) P-C4' energy: -53.991 flat angles C4'-P-C4' energy: -68.420 flat angles P-C4'-P energy: -42.363 tors. eta vs tors. theta energy: -81.555 Dist. restrs. and SS energy: 5.107 (S_DIST_RNA) chem. 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: -901.228521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.228521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.949894 (E_RNA) where: Base-Base interactions energy: -617.805 where: short stacking energy: -257.997 Base-Backbone interact. energy: 0.271 local terms energy: -286.415931 where: bonds (distance) C4'-P energy: -55.707 bonds (distance) P-C4' energy: -45.279 flat angles C4'-P-C4' energy: -65.157 flat angles P-C4'-P energy: -44.445 tors. eta vs tors. theta energy: -75.828 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -901.403716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.403716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.813447 (E_RNA) where: Base-Base interactions energy: -623.622 where: short stacking energy: -251.065 Base-Backbone interact. energy: -1.476 local terms energy: -278.714847 where: bonds (distance) C4'-P energy: -57.929 bonds (distance) P-C4' energy: -58.420 flat angles C4'-P-C4' energy: -54.967 flat angles P-C4'-P energy: -42.835 tors. eta vs tors. theta energy: -64.564 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -858.477739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.477739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.937009 (E_RNA) where: Base-Base interactions energy: -592.926 where: short stacking energy: -254.064 Base-Backbone interact. energy: -0.207 local terms energy: -268.804537 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -60.275 flat angles C4'-P-C4' energy: -59.818 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -68.437 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -853.297568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.297568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.786766 (E_RNA) where: Base-Base interactions energy: -576.659 where: short stacking energy: -243.127 Base-Backbone interact. energy: 2.368 local terms energy: -279.496283 where: bonds (distance) C4'-P energy: -54.868 bonds (distance) P-C4' energy: -54.397 flat angles C4'-P-C4' energy: -56.853 flat angles P-C4'-P energy: -40.288 tors. eta vs tors. theta energy: -73.089 Dist. restrs. and SS energy: 0.489 (S_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: 324 Temperature: 1.300000 Total energy: -792.116135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.116135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.182678 (E_RNA) where: Base-Base interactions energy: -533.471 where: short stacking energy: -214.550 Base-Backbone interact. energy: 2.942 local terms energy: -266.653798 where: bonds (distance) C4'-P energy: -48.759 bonds (distance) P-C4' energy: -63.949 flat angles C4'-P-C4' energy: -59.169 flat angles P-C4'-P energy: -43.122 tors. eta vs tors. theta energy: -51.655 Dist. restrs. and SS energy: 5.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -743.756488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.756488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.898063 (E_RNA) where: Base-Base interactions energy: -489.933 where: short stacking energy: -207.795 Base-Backbone interact. energy: -1.829 local terms energy: -258.135704 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -57.463 flat angles C4'-P-C4' energy: -60.367 flat angles P-C4'-P energy: -39.503 tors. eta vs tors. theta energy: -54.181 Dist. restrs. and SS energy: 6.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1136.353285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.353285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.963193 (E_RNA) where: Base-Base interactions energy: -823.160 where: short stacking energy: -315.550 Base-Backbone interact. energy: -0.259 local terms energy: -314.543640 where: bonds (distance) C4'-P energy: -59.343 bonds (distance) P-C4' energy: -56.751 flat angles C4'-P-C4' energy: -64.670 flat angles P-C4'-P energy: -41.663 tors. eta vs tors. theta energy: -92.117 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1085.220857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.220857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.743425 (E_RNA) where: Base-Base interactions energy: -734.168 where: short stacking energy: -309.296 Base-Backbone interact. energy: -1.513 local terms energy: -357.062271 where: bonds (distance) C4'-P energy: -71.052 bonds (distance) P-C4' energy: -63.154 flat angles C4'-P-C4' energy: -72.892 flat angles P-C4'-P energy: -53.324 tors. eta vs tors. theta energy: -96.640 Dist. restrs. and SS energy: 7.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1055.643466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.643466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.447814 (E_RNA) where: Base-Base interactions energy: -724.958 where: short stacking energy: -322.429 Base-Backbone interact. energy: 0.546 local terms energy: -337.036399 where: bonds (distance) C4'-P energy: -64.752 bonds (distance) P-C4' energy: -48.499 flat angles C4'-P-C4' energy: -74.467 flat angles P-C4'-P energy: -47.618 tors. eta vs tors. theta energy: -101.701 Dist. restrs. and SS energy: 5.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1035.669197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.669197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.117538 (E_RNA) where: Base-Base interactions energy: -717.871 where: short stacking energy: -295.400 Base-Backbone interact. energy: -0.534 local terms energy: -322.712732 where: bonds (distance) C4'-P energy: -47.785 bonds (distance) P-C4' energy: -61.579 flat angles C4'-P-C4' energy: -73.411 flat angles P-C4'-P energy: -50.902 tors. eta vs tors. theta energy: -89.036 Dist. restrs. and SS energy: 5.448 (S_DIST_RNA) chem. 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: -941.180099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.180099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.938580 (E_RNA) where: Base-Base interactions energy: -641.729 where: short stacking energy: -278.290 Base-Backbone interact. energy: -0.744 local terms energy: -300.465457 where: bonds (distance) C4'-P energy: -48.970 bonds (distance) P-C4' energy: -57.427 flat angles C4'-P-C4' energy: -59.672 flat angles P-C4'-P energy: -49.882 tors. eta vs tors. theta energy: -84.515 Dist. restrs. and SS energy: 1.758 (S_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: 325 Temperature: 1.150000 Total energy: -898.068605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.068605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.129733 (E_RNA) where: Base-Base interactions energy: -608.574 where: short stacking energy: -269.645 Base-Backbone interact. energy: -0.716 local terms energy: -293.839798 where: bonds (distance) C4'-P energy: -51.562 bonds (distance) P-C4' energy: -71.113 flat angles C4'-P-C4' energy: -57.859 flat angles P-C4'-P energy: -39.625 tors. eta vs tors. theta energy: -73.681 Dist. restrs. and SS energy: 5.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -899.510916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.510916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.665281 (E_RNA) where: Base-Base interactions energy: -620.284 where: short stacking energy: -246.880 Base-Backbone interact. energy: -0.953 local terms energy: -280.428438 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -59.541 flat angles C4'-P-C4' energy: -63.697 flat angles P-C4'-P energy: -44.287 tors. eta vs tors. theta energy: -72.140 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. 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: -885.818579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.818579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.306321 (E_RNA) where: Base-Base interactions energy: -606.099 where: short stacking energy: -264.768 Base-Backbone interact. energy: 5.163 local terms energy: -285.370337 where: bonds (distance) C4'-P energy: -57.582 bonds (distance) P-C4' energy: -59.433 flat angles C4'-P-C4' energy: -63.032 flat angles P-C4'-P energy: -35.419 tors. eta vs tors. theta energy: -69.905 Dist. restrs. and SS energy: 0.488 (S_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: 325 Temperature: 1.300000 Total energy: -770.916298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.916298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.874098 (E_RNA) where: Base-Base interactions energy: -542.019 where: short stacking energy: -221.508 Base-Backbone interact. energy: 2.494 local terms energy: -236.349532 where: bonds (distance) C4'-P energy: -45.233 bonds (distance) P-C4' energy: -43.079 flat angles C4'-P-C4' energy: -63.810 flat angles P-C4'-P energy: -36.113 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 4.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -750.054463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.054463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.215492 (E_RNA) where: Base-Base interactions energy: -492.561 where: short stacking energy: -200.787 Base-Backbone interact. energy: -2.166 local terms energy: -257.488492 where: bonds (distance) C4'-P energy: -58.440 bonds (distance) P-C4' energy: -51.210 flat angles C4'-P-C4' energy: -61.473 flat angles P-C4'-P energy: -40.964 tors. eta vs tors. theta energy: -45.400 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. 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: -1154.727372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.727372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.468709 (E_RNA) where: Base-Base interactions energy: -802.949 where: short stacking energy: -321.962 Base-Backbone interact. energy: -1.542 local terms energy: -351.977594 where: bonds (distance) C4'-P energy: -67.231 bonds (distance) P-C4' energy: -66.531 flat angles C4'-P-C4' energy: -69.193 flat angles P-C4'-P energy: -56.981 tors. eta vs tors. theta energy: -92.041 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1086.315044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.315044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.014466 (E_RNA) where: Base-Base interactions energy: -743.102 where: short stacking energy: -310.973 Base-Backbone interact. energy: -1.322 local terms energy: -347.591137 where: bonds (distance) C4'-P energy: -71.603 bonds (distance) P-C4' energy: -68.470 flat angles C4'-P-C4' energy: -70.945 flat angles P-C4'-P energy: -42.670 tors. eta vs tors. theta energy: -93.903 Dist. restrs. and SS energy: 5.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1062.271531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.271531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.134081 (E_RNA) where: Base-Base interactions energy: -731.330 where: short stacking energy: -311.201 Base-Backbone interact. energy: -1.402 local terms energy: -336.402173 where: bonds (distance) C4'-P energy: -56.744 bonds (distance) P-C4' energy: -65.552 flat angles C4'-P-C4' energy: -67.215 flat angles P-C4'-P energy: -47.369 tors. eta vs tors. theta energy: -99.521 Dist. restrs. and SS energy: 6.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1029.297092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.297092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.375501 (E_RNA) where: Base-Base interactions energy: -717.814 where: short stacking energy: -300.122 Base-Backbone interact. energy: -0.440 local terms energy: -317.120642 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -67.385 flat angles C4'-P-C4' energy: -68.959 flat angles P-C4'-P energy: -45.848 tors. eta vs tors. theta energy: -87.983 Dist. restrs. and SS energy: 6.078 (S_DIST_RNA) chem. 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: -936.727372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.727372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.248704 (E_RNA) where: Base-Base interactions energy: -621.167 where: short stacking energy: -263.767 Base-Backbone interact. energy: -1.477 local terms energy: -316.604890 where: bonds (distance) C4'-P energy: -62.881 bonds (distance) P-C4' energy: -66.909 flat angles C4'-P-C4' energy: -55.523 flat angles P-C4'-P energy: -53.250 tors. eta vs tors. theta energy: -78.042 Dist. restrs. and SS energy: 2.521 (S_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: 326 Temperature: 1.150000 Total energy: -907.572434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.572434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.986059 (E_RNA) where: Base-Base interactions energy: -607.673 where: short stacking energy: -272.579 Base-Backbone interact. energy: 1.008 local terms energy: -305.320819 where: bonds (distance) C4'-P energy: -55.535 bonds (distance) P-C4' energy: -62.994 flat angles C4'-P-C4' energy: -66.341 flat angles P-C4'-P energy: -41.875 tors. eta vs tors. theta energy: -78.576 Dist. restrs. and SS energy: 4.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -899.355711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.355711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.339904 (E_RNA) where: Base-Base interactions energy: -620.740 where: short stacking energy: -257.150 Base-Backbone interact. energy: 2.359 local terms energy: -282.959721 where: bonds (distance) C4'-P energy: -48.764 bonds (distance) P-C4' energy: -54.581 flat angles C4'-P-C4' energy: -60.192 flat angles P-C4'-P energy: -44.080 tors. eta vs tors. theta energy: -75.343 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. 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: -852.983776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.983776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.360761 (E_RNA) where: Base-Base interactions energy: -569.696 where: short stacking energy: -236.718 Base-Backbone interact. energy: -1.003 local terms energy: -282.661412 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -62.146 flat angles C4'-P-C4' energy: -63.235 flat angles P-C4'-P energy: -39.697 tors. eta vs tors. theta energy: -70.302 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -797.944092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.944092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.190966 (E_RNA) where: Base-Base interactions energy: -526.525 where: short stacking energy: -219.991 Base-Backbone interact. energy: -0.601 local terms energy: -274.064858 where: bonds (distance) C4'-P energy: -56.416 bonds (distance) P-C4' energy: -62.984 flat angles C4'-P-C4' energy: -55.504 flat angles P-C4'-P energy: -39.485 tors. eta vs tors. theta energy: -59.676 Dist. restrs. and SS energy: 3.247 (S_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: 326 Temperature: 1.350000 Total energy: -746.201294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.201294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.645179 (E_RNA) where: Base-Base interactions energy: -507.439 where: short stacking energy: -215.913 Base-Backbone interact. energy: -0.357 local terms energy: -239.849755 where: bonds (distance) C4'-P energy: -56.175 bonds (distance) P-C4' energy: -45.256 flat angles C4'-P-C4' energy: -55.206 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -56.413 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. 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: -1137.212460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.212460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.511950 (E_RNA) where: Base-Base interactions energy: -783.541 where: short stacking energy: -315.594 Base-Backbone interact. energy: -2.316 local terms energy: -352.655268 where: bonds (distance) C4'-P energy: -67.178 bonds (distance) P-C4' energy: -69.912 flat angles C4'-P-C4' energy: -75.513 flat angles P-C4'-P energy: -51.722 tors. eta vs tors. theta energy: -88.331 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1087.494528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.494528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.898303 (E_RNA) where: Base-Base interactions energy: -740.663 where: short stacking energy: -311.339 Base-Backbone interact. energy: -0.036 local terms energy: -353.199945 where: bonds (distance) C4'-P energy: -67.676 bonds (distance) P-C4' energy: -67.970 flat angles C4'-P-C4' energy: -75.715 flat angles P-C4'-P energy: -48.838 tors. eta vs tors. theta energy: -93.000 Dist. restrs. and SS energy: 6.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1062.578289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.578289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.181372 (E_RNA) where: Base-Base interactions energy: -730.058 where: short stacking energy: -314.916 Base-Backbone interact. energy: -1.980 local terms energy: -337.143103 where: bonds (distance) C4'-P energy: -59.807 bonds (distance) P-C4' energy: -68.929 flat angles C4'-P-C4' energy: -69.512 flat angles P-C4'-P energy: -49.219 tors. eta vs tors. theta energy: -89.677 Dist. restrs. and SS energy: 6.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1037.014923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.014923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.219057 (E_RNA) where: Base-Base interactions energy: -723.499 where: short stacking energy: -312.387 Base-Backbone interact. energy: -0.219 local terms energy: -320.501646 where: bonds (distance) C4'-P energy: -43.929 bonds (distance) P-C4' energy: -63.319 flat angles C4'-P-C4' energy: -66.112 flat angles P-C4'-P energy: -52.528 tors. eta vs tors. theta energy: -94.614 Dist. restrs. and SS energy: 7.204 (S_DIST_RNA) chem. 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: -933.518945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.518945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.512286 (E_RNA) where: Base-Base interactions energy: -627.861 where: short stacking energy: -269.657 Base-Backbone interact. energy: -0.828 local terms energy: -306.823480 where: bonds (distance) C4'-P energy: -56.749 bonds (distance) P-C4' energy: -61.416 flat angles C4'-P-C4' energy: -62.411 flat angles P-C4'-P energy: -48.228 tors. eta vs tors. theta energy: -78.020 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -921.490365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.490365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.940987 (E_RNA) where: Base-Base interactions energy: -625.597 where: short stacking energy: -272.837 Base-Backbone interact. energy: -0.483 local terms energy: -297.860465 where: bonds (distance) C4'-P energy: -51.883 bonds (distance) P-C4' energy: -55.990 flat angles C4'-P-C4' energy: -61.901 flat angles P-C4'-P energy: -50.972 tors. eta vs tors. theta energy: -77.114 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -877.797892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.797892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.288091 (E_RNA) where: Base-Base interactions energy: -606.242 where: short stacking energy: -266.143 Base-Backbone interact. energy: -1.068 local terms energy: -274.978173 where: bonds (distance) C4'-P energy: -47.039 bonds (distance) P-C4' energy: -50.704 flat angles C4'-P-C4' energy: -69.857 flat angles P-C4'-P energy: -38.003 tors. eta vs tors. theta energy: -69.375 Dist. restrs. and SS energy: 4.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -846.605544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.605544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.032238 (E_RNA) where: Base-Base interactions energy: -580.990 where: short stacking energy: -236.657 Base-Backbone interact. energy: -1.646 local terms energy: -266.396625 where: bonds (distance) C4'-P energy: -48.136 bonds (distance) P-C4' energy: -61.171 flat angles C4'-P-C4' energy: -57.233 flat angles P-C4'-P energy: -46.403 tors. eta vs tors. theta energy: -53.454 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -752.947575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.947575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.057291 (E_RNA) where: Base-Base interactions energy: -504.925 where: short stacking energy: -203.031 Base-Backbone interact. energy: 0.124 local terms energy: -250.256617 where: bonds (distance) C4'-P energy: -59.594 bonds (distance) P-C4' energy: -56.324 flat angles C4'-P-C4' energy: -59.684 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 2.110 (S_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: 327 Temperature: 1.350000 Total energy: -748.700681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.700681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.281136 (E_RNA) where: Base-Base interactions energy: -538.678 where: short stacking energy: -221.648 Base-Backbone interact. energy: 0.357 local terms energy: -215.959776 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -54.029 flat angles C4'-P-C4' energy: -40.525 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -55.237 Dist. restrs. and SS energy: 5.580 (S_DIST_RNA) chem. 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: -1135.904653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.904653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.753642 (E_RNA) where: Base-Base interactions energy: -790.554 where: short stacking energy: -318.154 Base-Backbone interact. energy: -1.970 local terms energy: -345.229440 where: bonds (distance) C4'-P energy: -61.146 bonds (distance) P-C4' energy: -63.831 flat angles C4'-P-C4' energy: -76.432 flat angles P-C4'-P energy: -49.693 tors. eta vs tors. theta energy: -94.128 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1090.388542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.388542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.947627 (E_RNA) where: Base-Base interactions energy: -754.933 where: short stacking energy: -321.466 Base-Backbone interact. energy: -0.115 local terms energy: -340.900006 where: bonds (distance) C4'-P energy: -63.387 bonds (distance) P-C4' energy: -65.647 flat angles C4'-P-C4' energy: -73.087 flat angles P-C4'-P energy: -54.733 tors. eta vs tors. theta energy: -84.047 Dist. restrs. and SS energy: 5.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1055.647526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.647526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.553174 (E_RNA) where: Base-Base interactions energy: -746.133 where: short stacking energy: -297.350 Base-Backbone interact. energy: 0.349 local terms energy: -316.769788 where: bonds (distance) C4'-P energy: -63.916 bonds (distance) P-C4' energy: -57.945 flat angles C4'-P-C4' energy: -71.159 flat angles P-C4'-P energy: -45.795 tors. eta vs tors. theta energy: -77.956 Dist. restrs. and SS energy: 6.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1026.188990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.188990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.922776 (E_RNA) where: Base-Base interactions energy: -717.872 where: short stacking energy: -306.909 Base-Backbone interact. energy: -1.850 local terms energy: -314.200886 where: bonds (distance) C4'-P energy: -50.779 bonds (distance) P-C4' energy: -63.598 flat angles C4'-P-C4' energy: -73.718 flat angles P-C4'-P energy: -42.876 tors. eta vs tors. theta energy: -83.231 Dist. restrs. and SS energy: 7.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -952.322562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.322562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.265923 (E_RNA) where: Base-Base interactions energy: -651.862 where: short stacking energy: -275.718 Base-Backbone interact. energy: 0.623 local terms energy: -303.026456 where: bonds (distance) C4'-P energy: -62.682 bonds (distance) P-C4' energy: -59.583 flat angles C4'-P-C4' energy: -57.763 flat angles P-C4'-P energy: -44.346 tors. eta vs tors. theta energy: -78.652 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -935.865409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.865409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.488402 (E_RNA) where: Base-Base interactions energy: -629.203 where: short stacking energy: -274.947 Base-Backbone interact. energy: -0.644 local terms energy: -307.642120 where: bonds (distance) C4'-P energy: -60.342 bonds (distance) P-C4' energy: -59.998 flat angles C4'-P-C4' energy: -60.704 flat angles P-C4'-P energy: -53.712 tors. eta vs tors. theta energy: -72.886 Dist. restrs. and SS energy: 1.623 (S_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: 328 Temperature: 1.200000 Total energy: -871.657619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.657619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.857040 (E_RNA) where: Base-Base interactions energy: -592.206 where: short stacking energy: -259.293 Base-Backbone interact. energy: -0.603 local terms energy: -283.047714 where: bonds (distance) C4'-P energy: -52.312 bonds (distance) P-C4' energy: -58.747 flat angles C4'-P-C4' energy: -66.918 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -70.111 Dist. restrs. and SS energy: 4.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -874.113993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.113993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.278902 (E_RNA) where: Base-Base interactions energy: -588.606 where: short stacking energy: -238.071 Base-Backbone interact. energy: -0.778 local terms energy: -286.894793 where: bonds (distance) C4'-P energy: -60.216 bonds (distance) P-C4' energy: -64.300 flat angles C4'-P-C4' energy: -63.855 flat angles P-C4'-P energy: -44.030 tors. eta vs tors. theta energy: -54.495 Dist. restrs. and SS energy: 2.165 (S_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: 328 Temperature: 1.300000 Total energy: -775.356277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.356277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.928259 (E_RNA) where: Base-Base interactions energy: -536.511 where: short stacking energy: -216.972 Base-Backbone interact. energy: -1.252 local terms energy: -240.165474 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -43.875 flat angles C4'-P-C4' energy: -60.996 flat angles P-C4'-P energy: -35.667 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -768.484660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.484660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.743757 (E_RNA) where: Base-Base interactions energy: -499.609 where: short stacking energy: -211.381 Base-Backbone interact. energy: 7.379 local terms energy: -278.513722 where: bonds (distance) C4'-P energy: -56.421 bonds (distance) P-C4' energy: -63.959 flat angles C4'-P-C4' energy: -58.575 flat angles P-C4'-P energy: -36.955 tors. eta vs tors. theta energy: -62.604 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. 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: -1146.428930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.428930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.126543 (E_RNA) where: Base-Base interactions energy: -810.531 where: short stacking energy: -307.662 Base-Backbone interact. energy: 0.446 local terms energy: -338.040949 where: bonds (distance) C4'-P energy: -63.019 bonds (distance) P-C4' energy: -69.687 flat angles C4'-P-C4' energy: -65.320 flat angles P-C4'-P energy: -45.514 tors. eta vs tors. theta energy: -94.500 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1107.395039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.395039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.317269 (E_RNA) where: Base-Base interactions energy: -756.940 where: short stacking energy: -319.778 Base-Backbone interact. energy: -1.756 local terms energy: -356.621190 where: bonds (distance) C4'-P energy: -68.895 bonds (distance) P-C4' energy: -67.066 flat angles C4'-P-C4' energy: -71.845 flat angles P-C4'-P energy: -53.735 tors. eta vs tors. theta energy: -95.081 Dist. restrs. and SS energy: 7.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1051.289650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.289650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.576306 (E_RNA) where: Base-Base interactions energy: -732.461 where: short stacking energy: -306.499 Base-Backbone interact. energy: 0.863 local terms energy: -325.978052 where: bonds (distance) C4'-P energy: -65.786 bonds (distance) P-C4' energy: -65.159 flat angles C4'-P-C4' energy: -64.950 flat angles P-C4'-P energy: -50.901 tors. eta vs tors. theta energy: -79.182 Dist. restrs. and SS energy: 6.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -992.997321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.997321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.344617 (E_RNA) where: Base-Base interactions energy: -689.530 where: short stacking energy: -281.097 Base-Backbone interact. energy: 4.423 local terms energy: -313.237399 where: bonds (distance) C4'-P energy: -48.739 bonds (distance) P-C4' energy: -58.199 flat angles C4'-P-C4' energy: -70.150 flat angles P-C4'-P energy: -49.794 tors. eta vs tors. theta energy: -86.355 Dist. restrs. and SS energy: 5.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -938.371425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.371425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.273762 (E_RNA) where: Base-Base interactions energy: -630.933 where: short stacking energy: -285.117 Base-Backbone interact. energy: -1.654 local terms energy: -307.685871 where: bonds (distance) C4'-P energy: -52.505 bonds (distance) P-C4' energy: -62.277 flat angles C4'-P-C4' energy: -70.095 flat angles P-C4'-P energy: -42.892 tors. eta vs tors. theta energy: -79.916 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -924.419706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.419706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.083585 (E_RNA) where: Base-Base interactions energy: -614.995 where: short stacking energy: -273.505 Base-Backbone interact. energy: -2.162 local terms energy: -307.926731 where: bonds (distance) C4'-P energy: -60.348 bonds (distance) P-C4' energy: -49.758 flat angles C4'-P-C4' energy: -68.711 flat angles P-C4'-P energy: -51.083 tors. eta vs tors. theta energy: -78.027 Dist. restrs. and SS energy: 0.664 (S_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: 329 Temperature: 1.200000 Total energy: -848.914509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.914509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.111698 (E_RNA) where: Base-Base interactions energy: -578.909 where: short stacking energy: -248.968 Base-Backbone interact. energy: -0.525 local terms energy: -275.677236 where: bonds (distance) C4'-P energy: -51.678 bonds (distance) P-C4' energy: -58.658 flat angles C4'-P-C4' energy: -60.059 flat angles P-C4'-P energy: -39.655 tors. eta vs tors. theta energy: -65.627 Dist. restrs. and SS energy: 6.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -885.376515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.376515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.359585 (E_RNA) where: Base-Base interactions energy: -637.620 where: short stacking energy: -262.335 Base-Backbone interact. energy: 0.259 local terms energy: -249.998458 where: bonds (distance) C4'-P energy: -48.211 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -56.244 flat angles P-C4'-P energy: -34.475 tors. eta vs tors. theta energy: -68.544 Dist. restrs. and SS energy: 1.983 (S_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: 329 Temperature: 1.300000 Total energy: -766.190362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.190362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.745122 (E_RNA) where: Base-Base interactions energy: -522.232 where: short stacking energy: -218.298 Base-Backbone interact. energy: 1.001 local terms energy: -247.513996 where: bonds (distance) C4'-P energy: -52.198 bonds (distance) P-C4' energy: -56.196 flat angles C4'-P-C4' energy: -50.532 flat angles P-C4'-P energy: -36.455 tors. eta vs tors. theta energy: -52.133 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -709.242056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.242056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.312375 (E_RNA) where: Base-Base interactions energy: -493.399 where: short stacking energy: -195.237 Base-Backbone interact. energy: 1.483 local terms energy: -223.395686 where: bonds (distance) C4'-P energy: -56.101 bonds (distance) P-C4' energy: -48.578 flat angles C4'-P-C4' energy: -57.148 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -44.537 Dist. restrs. and SS energy: 6.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1140.419598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.419598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.221501 (E_RNA) where: Base-Base interactions energy: -797.772 where: short stacking energy: -319.036 Base-Backbone interact. energy: -1.497 local terms energy: -342.952312 where: bonds (distance) C4'-P energy: -66.432 bonds (distance) P-C4' energy: -64.651 flat angles C4'-P-C4' energy: -68.386 flat angles P-C4'-P energy: -49.230 tors. eta vs tors. theta energy: -94.253 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1105.787637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.787637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.059522 (E_RNA) where: Base-Base interactions energy: -755.304 where: short stacking energy: -303.339 Base-Backbone interact. energy: -0.816 local terms energy: -354.938723 where: bonds (distance) C4'-P energy: -63.664 bonds (distance) P-C4' energy: -72.486 flat angles C4'-P-C4' energy: -73.092 flat angles P-C4'-P energy: -59.427 tors. eta vs tors. theta energy: -86.269 Dist. restrs. and SS energy: 5.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1062.196547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.196547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.463224 (E_RNA) where: Base-Base interactions energy: -756.679 where: short stacking energy: -309.433 Base-Backbone interact. energy: 0.102 local terms energy: -311.886476 where: bonds (distance) C4'-P energy: -52.073 bonds (distance) P-C4' energy: -67.007 flat angles C4'-P-C4' energy: -61.778 flat angles P-C4'-P energy: -46.080 tors. eta vs tors. theta energy: -84.949 Dist. restrs. and SS energy: 6.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1012.348163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.348163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.692661 (E_RNA) where: Base-Base interactions energy: -704.561 where: short stacking energy: -302.313 Base-Backbone interact. energy: -0.957 local terms energy: -313.175357 where: bonds (distance) C4'-P energy: -51.112 bonds (distance) P-C4' energy: -56.782 flat angles C4'-P-C4' energy: -69.408 flat angles P-C4'-P energy: -47.715 tors. eta vs tors. theta energy: -88.158 Dist. restrs. and SS energy: 6.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -959.214870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.214870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.231758 (E_RNA) where: Base-Base interactions energy: -646.806 where: short stacking energy: -279.200 Base-Backbone interact. energy: -1.863 local terms energy: -312.562455 where: bonds (distance) C4'-P energy: -58.304 bonds (distance) P-C4' energy: -65.311 flat angles C4'-P-C4' energy: -61.871 flat angles P-C4'-P energy: -45.827 tors. eta vs tors. theta energy: -81.249 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -918.067392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.067392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.187217 (E_RNA) where: Base-Base interactions energy: -627.966 where: short stacking energy: -267.086 Base-Backbone interact. energy: -1.660 local terms energy: -288.561586 where: bonds (distance) C4'-P energy: -48.045 bonds (distance) P-C4' energy: -49.923 flat angles C4'-P-C4' energy: -79.665 flat angles P-C4'-P energy: -37.955 tors. eta vs tors. theta energy: -72.973 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -889.355188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.355188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.943334 (E_RNA) where: Base-Base interactions energy: -619.242 where: short stacking energy: -256.076 Base-Backbone interact. energy: -0.523 local terms energy: -272.178618 where: bonds (distance) C4'-P energy: -49.038 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -61.984 flat angles P-C4'-P energy: -46.541 tors. eta vs tors. theta energy: -66.665 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -825.344838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.344838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.066487 (E_RNA) where: Base-Base interactions energy: -561.730 where: short stacking energy: -243.088 Base-Backbone interact. energy: -0.664 local terms energy: -269.672004 where: bonds (distance) C4'-P energy: -47.954 bonds (distance) P-C4' energy: -59.706 flat angles C4'-P-C4' energy: -63.170 flat angles P-C4'-P energy: -33.833 tors. eta vs tors. theta energy: -65.010 Dist. restrs. and SS energy: 6.722 (S_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: 330 Temperature: 1.300000 Total energy: -765.959743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.959743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.303336 (E_RNA) where: Base-Base interactions energy: -512.373 where: short stacking energy: -198.615 Base-Backbone interact. energy: 1.718 local terms energy: -256.649047 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -62.184 flat angles C4'-P-C4' energy: -50.353 flat angles P-C4'-P energy: -37.997 tors. eta vs tors. theta energy: -57.536 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -707.103406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.103406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.175653 (E_RNA) where: Base-Base interactions energy: -477.251 where: short stacking energy: -213.002 Base-Backbone interact. energy: -0.920 local terms energy: -233.005424 where: bonds (distance) C4'-P energy: -45.872 bonds (distance) P-C4' energy: -61.638 flat angles C4'-P-C4' energy: -55.771 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -42.385 Dist. restrs. and SS energy: 4.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1141.668425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.668425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.219169 (E_RNA) where: Base-Base interactions energy: -801.062 where: short stacking energy: -301.679 Base-Backbone interact. energy: -0.399 local terms energy: -341.758849 where: bonds (distance) C4'-P energy: -63.271 bonds (distance) P-C4' energy: -62.809 flat angles C4'-P-C4' energy: -75.373 flat angles P-C4'-P energy: -45.931 tors. eta vs tors. theta energy: -94.376 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1098.079424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.079424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.364226 (E_RNA) where: Base-Base interactions energy: -767.201 where: short stacking energy: -319.034 Base-Backbone interact. energy: -1.658 local terms energy: -335.505832 where: bonds (distance) C4'-P energy: -61.611 bonds (distance) P-C4' energy: -63.641 flat angles C4'-P-C4' energy: -70.443 flat angles P-C4'-P energy: -45.986 tors. eta vs tors. theta energy: -93.824 Dist. restrs. and SS energy: 6.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1045.830097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.830097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.489757 (E_RNA) where: Base-Base interactions energy: -727.465 where: short stacking energy: -297.722 Base-Backbone interact. energy: -1.238 local terms energy: -323.786844 where: bonds (distance) C4'-P energy: -59.918 bonds (distance) P-C4' energy: -64.506 flat angles C4'-P-C4' energy: -68.185 flat angles P-C4'-P energy: -45.681 tors. eta vs tors. theta energy: -85.497 Dist. restrs. and SS energy: 6.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -971.437737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.437737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.450912 (E_RNA) where: Base-Base interactions energy: -663.176 where: short stacking energy: -284.235 Base-Backbone interact. energy: -0.871 local terms energy: -309.403699 where: bonds (distance) C4'-P energy: -60.486 bonds (distance) P-C4' energy: -58.908 flat angles C4'-P-C4' energy: -62.951 flat angles P-C4'-P energy: -42.628 tors. eta vs tors. theta energy: -84.430 Dist. restrs. and SS energy: 2.013 (S_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: 331 Temperature: 1.100000 Total energy: -986.468833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.468833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.456924 (E_RNA) where: Base-Base interactions energy: -696.851 where: short stacking energy: -291.738 Base-Backbone interact. energy: 1.790 local terms energy: -298.395076 where: bonds (distance) C4'-P energy: -55.292 bonds (distance) P-C4' energy: -51.348 flat angles C4'-P-C4' energy: -69.456 flat angles P-C4'-P energy: -43.195 tors. eta vs tors. theta energy: -79.104 Dist. restrs. and SS energy: 6.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -913.041555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.041555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.273141 (E_RNA) where: Base-Base interactions energy: -625.275 where: short stacking energy: -271.672 Base-Backbone interact. energy: -0.902 local terms energy: -287.095761 where: bonds (distance) C4'-P energy: -46.518 bonds (distance) P-C4' energy: -51.110 flat angles C4'-P-C4' energy: -67.980 flat angles P-C4'-P energy: -43.056 tors. eta vs tors. theta energy: -78.433 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -922.545640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.545640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.963888 (E_RNA) where: Base-Base interactions energy: -624.079 where: short stacking energy: -259.821 Base-Backbone interact. energy: -0.868 local terms energy: -299.016727 where: bonds (distance) C4'-P energy: -58.830 bonds (distance) P-C4' energy: -45.003 flat angles C4'-P-C4' energy: -70.250 flat angles P-C4'-P energy: -43.909 tors. eta vs tors. theta energy: -81.025 Dist. restrs. and SS energy: 1.418 (S_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: 331 Temperature: 1.250000 Total energy: -874.998669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.998669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.549459 (E_RNA) where: Base-Base interactions energy: -584.925 where: short stacking energy: -256.026 Base-Backbone interact. energy: -0.091 local terms energy: -290.533270 where: bonds (distance) C4'-P energy: -56.076 bonds (distance) P-C4' energy: -56.339 flat angles C4'-P-C4' energy: -58.683 flat angles P-C4'-P energy: -46.965 tors. eta vs tors. theta energy: -72.471 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -762.834272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.834272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.049680 (E_RNA) where: Base-Base interactions energy: -512.497 where: short stacking energy: -224.647 Base-Backbone interact. energy: 1.911 local terms energy: -256.464435 where: bonds (distance) C4'-P energy: -49.202 bonds (distance) P-C4' energy: -59.133 flat angles C4'-P-C4' energy: -56.800 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -59.478 Dist. restrs. and SS energy: 4.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -737.761583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.761583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.188063 (E_RNA) where: Base-Base interactions energy: -513.504 where: short stacking energy: -204.253 Base-Backbone interact. energy: -1.293 local terms energy: -225.390635 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -60.649 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -45.353 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1123.896339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.896339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.952772 (E_RNA) where: Base-Base interactions energy: -777.795 where: short stacking energy: -333.720 Base-Backbone interact. energy: 0.050 local terms energy: -352.207763 where: bonds (distance) C4'-P energy: -69.209 bonds (distance) P-C4' energy: -60.645 flat angles C4'-P-C4' energy: -70.107 flat angles P-C4'-P energy: -50.937 tors. eta vs tors. theta energy: -101.311 Dist. restrs. and SS energy: 6.056 (S_DIST_RNA) chem. 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: -1154.327176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.327176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.144552 (E_RNA) where: Base-Base interactions energy: -815.874 where: short stacking energy: -323.664 Base-Backbone interact. energy: 0.463 local terms energy: -340.732605 where: bonds (distance) C4'-P energy: -66.738 bonds (distance) P-C4' energy: -67.621 flat angles C4'-P-C4' energy: -68.914 flat angles P-C4'-P energy: -45.505 tors. eta vs tors. theta energy: -91.954 Dist. restrs. and SS energy: 1.817 (S_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: 332 Temperature: 1.000000 Total energy: -988.682058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.682058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.777265 (E_RNA) where: Base-Base interactions energy: -673.683 where: short stacking energy: -296.801 Base-Backbone interact. energy: -1.126 local terms energy: -315.967573 where: bonds (distance) C4'-P energy: -57.371 bonds (distance) P-C4' energy: -63.113 flat angles C4'-P-C4' energy: -63.826 flat angles P-C4'-P energy: -46.532 tors. eta vs tors. theta energy: -85.125 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1018.621674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.621674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.463469 (E_RNA) where: Base-Base interactions energy: -716.887 where: short stacking energy: -302.513 Base-Backbone interact. energy: -0.997 local terms energy: -307.579433 where: bonds (distance) C4'-P energy: -58.606 bonds (distance) P-C4' energy: -55.658 flat angles C4'-P-C4' energy: -63.770 flat angles P-C4'-P energy: -44.702 tors. eta vs tors. theta energy: -84.843 Dist. restrs. and SS energy: 6.842 (S_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: 332 Temperature: 1.100000 Total energy: -1008.175955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.175955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.305755 (E_RNA) where: Base-Base interactions energy: -713.046 where: short stacking energy: -275.416 Base-Backbone interact. energy: -1.362 local terms energy: -300.897495 where: bonds (distance) C4'-P energy: -55.603 bonds (distance) P-C4' energy: -62.377 flat angles C4'-P-C4' energy: -69.908 flat angles P-C4'-P energy: -39.318 tors. eta vs tors. theta energy: -73.691 Dist. restrs. and SS energy: 7.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -920.033342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.033342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.161215 (E_RNA) where: Base-Base interactions energy: -624.258 where: short stacking energy: -261.395 Base-Backbone interact. energy: 0.696 local terms energy: -296.599093 where: bonds (distance) C4'-P energy: -57.875 bonds (distance) P-C4' energy: -58.800 flat angles C4'-P-C4' energy: -68.635 flat angles P-C4'-P energy: -35.604 tors. eta vs tors. theta energy: -75.685 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -844.361083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.361083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.907969 (E_RNA) where: Base-Base interactions energy: -557.145 where: short stacking energy: -238.500 Base-Backbone interact. energy: -1.994 local terms energy: -291.769065 where: bonds (distance) C4'-P energy: -59.594 bonds (distance) P-C4' energy: -69.985 flat angles C4'-P-C4' energy: -63.860 flat angles P-C4'-P energy: -38.019 tors. eta vs tors. theta energy: -60.311 Dist. restrs. and SS energy: 6.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -806.109804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.109804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.018018 (E_RNA) where: Base-Base interactions energy: -562.041 where: short stacking energy: -231.842 Base-Backbone interact. energy: -1.485 local terms energy: -245.492763 where: bonds (distance) C4'-P energy: -36.729 bonds (distance) P-C4' energy: -56.221 flat angles C4'-P-C4' energy: -57.105 flat angles P-C4'-P energy: -42.544 tors. eta vs tors. theta energy: -52.894 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -760.475426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.475426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.540770 (E_RNA) where: Base-Base interactions energy: -528.737 where: short stacking energy: -216.852 Base-Backbone interact. energy: -0.772 local terms energy: -235.032590 where: bonds (distance) C4'-P energy: -50.852 bonds (distance) P-C4' energy: -49.314 flat angles C4'-P-C4' energy: -57.912 flat angles P-C4'-P energy: -40.736 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: 4.065 (S_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: 332 Temperature: 1.350000 Total energy: -746.187744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.187744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.776118 (E_RNA) where: Base-Base interactions energy: -494.260 where: short stacking energy: -198.800 Base-Backbone interact. energy: -1.019 local terms energy: -254.496752 where: bonds (distance) C4'-P energy: -51.757 bonds (distance) P-C4' energy: -64.869 flat angles C4'-P-C4' energy: -65.993 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -41.004 Dist. restrs. and SS energy: 3.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1091.383667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.383667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.402607 (E_RNA) where: Base-Base interactions energy: -761.643 where: short stacking energy: -314.053 Base-Backbone interact. energy: -0.756 local terms energy: -335.003333 where: bonds (distance) C4'-P energy: -58.868 bonds (distance) P-C4' energy: -70.767 flat angles C4'-P-C4' energy: -66.740 flat angles P-C4'-P energy: -46.212 tors. eta vs tors. theta energy: -92.415 Dist. restrs. and SS energy: 6.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1129.043412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.043412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.894003 (E_RNA) where: Base-Base interactions energy: -782.868 where: short stacking energy: -316.135 Base-Backbone interact. energy: -1.654 local terms energy: -347.371601 where: bonds (distance) C4'-P energy: -63.622 bonds (distance) P-C4' energy: -67.790 flat angles C4'-P-C4' energy: -75.638 flat angles P-C4'-P energy: -46.836 tors. eta vs tors. theta energy: -93.486 Dist. restrs. and SS energy: 2.851 (S_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: 333 Temperature: 1.000000 Total energy: -1016.388719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.388719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.422388 (E_RNA) where: Base-Base interactions energy: -700.221 where: short stacking energy: -305.344 Base-Backbone interact. energy: 2.026 local terms energy: -320.227876 where: bonds (distance) C4'-P energy: -52.867 bonds (distance) P-C4' energy: -66.211 flat angles C4'-P-C4' energy: -71.230 flat angles P-C4'-P energy: -41.688 tors. eta vs tors. theta energy: -88.232 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1012.900878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.900878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.814412 (E_RNA) where: Base-Base interactions energy: -707.172 where: short stacking energy: -309.637 Base-Backbone interact. energy: -2.897 local terms energy: -309.745410 where: bonds (distance) C4'-P energy: -46.418 bonds (distance) P-C4' energy: -65.400 flat angles C4'-P-C4' energy: -73.184 flat angles P-C4'-P energy: -41.883 tors. eta vs tors. theta energy: -82.860 Dist. restrs. and SS energy: 6.914 (S_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: 333 Temperature: 1.100000 Total energy: -1005.471951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.471951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.981208 (E_RNA) where: Base-Base interactions energy: -702.684 where: short stacking energy: -293.212 Base-Backbone interact. energy: 1.731 local terms energy: -312.028874 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -67.228 flat angles C4'-P-C4' energy: -72.159 flat angles P-C4'-P energy: -44.515 tors. eta vs tors. theta energy: -82.179 Dist. restrs. and SS energy: 7.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -897.974606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.974606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.365164 (E_RNA) where: Base-Base interactions energy: -613.235 where: short stacking energy: -252.553 Base-Backbone interact. energy: -1.816 local terms energy: -287.314537 where: bonds (distance) C4'-P energy: -56.077 bonds (distance) P-C4' energy: -67.272 flat angles C4'-P-C4' energy: -62.487 flat angles P-C4'-P energy: -43.275 tors. eta vs tors. theta energy: -58.204 Dist. restrs. and SS energy: 4.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -871.085391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.085391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.146960 (E_RNA) where: Base-Base interactions energy: -581.923 where: short stacking energy: -239.609 Base-Backbone interact. energy: -0.239 local terms energy: -289.984716 where: bonds (distance) C4'-P energy: -50.360 bonds (distance) P-C4' energy: -62.738 flat angles C4'-P-C4' energy: -68.366 flat angles P-C4'-P energy: -43.607 tors. eta vs tors. theta energy: -64.914 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -745.633581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.633581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.045512 (E_RNA) where: Base-Base interactions energy: -513.115 where: short stacking energy: -220.039 Base-Backbone interact. energy: -0.432 local terms energy: -244.499009 where: bonds (distance) C4'-P energy: -55.923 bonds (distance) P-C4' energy: -49.559 flat angles C4'-P-C4' energy: -53.262 flat angles P-C4'-P energy: -39.373 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 12.412 (S_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: 333 Temperature: 1.300000 Total energy: -806.152508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.152508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.998979 (E_RNA) where: Base-Base interactions energy: -554.058 where: short stacking energy: -232.031 Base-Backbone interact. energy: 4.483 local terms energy: -258.424773 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -51.175 flat angles C4'-P-C4' energy: -65.007 flat angles P-C4'-P energy: -32.327 tors. eta vs tors. theta energy: -64.580 Dist. restrs. and SS energy: 1.846 (S_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: 333 Temperature: 1.350000 Total energy: -761.907601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.907601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.951474 (E_RNA) where: Base-Base interactions energy: -520.827 where: short stacking energy: -230.751 Base-Backbone interact. energy: 0.273 local terms energy: -243.397070 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -47.956 flat angles P-C4'-P energy: -50.520 tors. eta vs tors. theta energy: -54.565 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1148.595347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.595347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.686962 (E_RNA) where: Base-Base interactions energy: -808.476 where: short stacking energy: -338.145 Base-Backbone interact. energy: -1.369 local terms energy: -340.841694 where: bonds (distance) C4'-P energy: -57.554 bonds (distance) P-C4' energy: -66.070 flat angles C4'-P-C4' energy: -66.018 flat angles P-C4'-P energy: -56.677 tors. eta vs tors. theta energy: -94.523 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1087.930551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.930551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.507614 (E_RNA) where: Base-Base interactions energy: -762.966 where: short stacking energy: -325.035 Base-Backbone interact. energy: 0.359 local terms energy: -331.900556 where: bonds (distance) C4'-P energy: -57.257 bonds (distance) P-C4' energy: -66.515 flat angles C4'-P-C4' energy: -76.089 flat angles P-C4'-P energy: -41.839 tors. eta vs tors. theta energy: -90.201 Dist. restrs. and SS energy: 6.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1073.362541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.362541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.984140 (E_RNA) where: Base-Base interactions energy: -736.027 where: short stacking energy: -333.643 Base-Backbone interact. energy: -0.753 local terms energy: -342.204132 where: bonds (distance) C4'-P energy: -72.627 bonds (distance) P-C4' energy: -61.197 flat angles C4'-P-C4' energy: -65.433 flat angles P-C4'-P energy: -46.970 tors. eta vs tors. theta energy: -95.978 Dist. restrs. and SS energy: 5.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -983.396230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.396230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.175187 (E_RNA) where: Base-Base interactions energy: -653.086 where: short stacking energy: -281.051 Base-Backbone interact. energy: -0.485 local terms energy: -331.604501 where: bonds (distance) C4'-P energy: -55.246 bonds (distance) P-C4' energy: -69.485 flat angles C4'-P-C4' energy: -74.973 flat angles P-C4'-P energy: -42.336 tors. eta vs tors. theta energy: -89.564 Dist. restrs. and SS energy: 1.779 (S_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: 334 Temperature: 1.100000 Total energy: -980.950391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.950391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.143495 (E_RNA) where: Base-Base interactions energy: -684.286 where: short stacking energy: -295.187 Base-Backbone interact. energy: -0.739 local terms energy: -300.118952 where: bonds (distance) C4'-P energy: -53.439 bonds (distance) P-C4' energy: -57.471 flat angles C4'-P-C4' energy: -63.661 flat angles P-C4'-P energy: -42.356 tors. eta vs tors. theta energy: -83.192 Dist. restrs. and SS energy: 4.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -925.633594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.633594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.246737 (E_RNA) where: Base-Base interactions energy: -641.666 where: short stacking energy: -268.258 Base-Backbone interact. energy: -0.216 local terms energy: -290.364555 where: bonds (distance) C4'-P energy: -50.401 bonds (distance) P-C4' energy: -58.932 flat angles C4'-P-C4' energy: -65.750 flat angles P-C4'-P energy: -41.313 tors. eta vs tors. theta energy: -73.969 Dist. restrs. and SS energy: 6.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -882.497907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.497907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.176279 (E_RNA) where: Base-Base interactions energy: -590.522 where: short stacking energy: -247.248 Base-Backbone interact. energy: -1.239 local terms energy: -291.415444 where: bonds (distance) C4'-P energy: -49.397 bonds (distance) P-C4' energy: -65.076 flat angles C4'-P-C4' energy: -63.359 flat angles P-C4'-P energy: -39.323 tors. eta vs tors. theta energy: -74.260 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -739.444730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.444730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.433510 (E_RNA) where: Base-Base interactions energy: -500.119 where: short stacking energy: -203.186 Base-Backbone interact. energy: -2.702 local terms energy: -240.613027 where: bonds (distance) C4'-P energy: -54.123 bonds (distance) P-C4' energy: -60.496 flat angles C4'-P-C4' energy: -48.387 flat angles P-C4'-P energy: -36.038 tors. eta vs tors. theta energy: -41.568 Dist. restrs. and SS energy: 3.989 (S_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: 334 Temperature: 1.300000 Total energy: -816.019802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.019802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.236797 (E_RNA) where: Base-Base interactions energy: -572.215 where: short stacking energy: -230.053 Base-Backbone interact. energy: -1.163 local terms energy: -244.858608 where: bonds (distance) C4'-P energy: -61.496 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -54.645 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -68.213 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -743.203821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.203821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.992627 (E_RNA) where: Base-Base interactions energy: -522.374 where: short stacking energy: -220.473 Base-Backbone interact. energy: 2.407 local terms energy: -227.026171 where: bonds (distance) C4'-P energy: -48.234 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -46.157 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -56.475 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1134.386334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.386334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.948680 (E_RNA) where: Base-Base interactions energy: -790.876 where: short stacking energy: -327.402 Base-Backbone interact. energy: -3.145 local terms energy: -341.927616 where: bonds (distance) C4'-P energy: -57.011 bonds (distance) P-C4' energy: -68.859 flat angles C4'-P-C4' energy: -70.641 flat angles P-C4'-P energy: -50.876 tors. eta vs tors. theta energy: -94.540 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1070.841623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.841623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.730453 (E_RNA) where: Base-Base interactions energy: -737.280 where: short stacking energy: -314.997 Base-Backbone interact. energy: 1.117 local terms energy: -340.567097 where: bonds (distance) C4'-P energy: -60.783 bonds (distance) P-C4' energy: -71.353 flat angles C4'-P-C4' energy: -73.054 flat angles P-C4'-P energy: -47.796 tors. eta vs tors. theta energy: -87.582 Dist. restrs. and SS energy: 5.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1068.025660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.025660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.977900 (E_RNA) where: Base-Base interactions energy: -727.997 where: short stacking energy: -335.720 Base-Backbone interact. energy: -0.872 local terms energy: -346.109456 where: bonds (distance) C4'-P energy: -60.052 bonds (distance) P-C4' energy: -68.734 flat angles C4'-P-C4' energy: -69.638 flat angles P-C4'-P energy: -51.220 tors. eta vs tors. theta energy: -96.466 Dist. restrs. and SS energy: 6.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1018.923735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.923735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.195450 (E_RNA) where: Base-Base interactions energy: -704.233 where: short stacking energy: -298.872 Base-Backbone interact. energy: -0.790 local terms energy: -319.171775 where: bonds (distance) C4'-P energy: -52.728 bonds (distance) P-C4' energy: -62.586 flat angles C4'-P-C4' energy: -64.705 flat angles P-C4'-P energy: -44.420 tors. eta vs tors. theta energy: -94.733 Dist. restrs. and SS energy: 5.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -938.823995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.823995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.362719 (E_RNA) where: Base-Base interactions energy: -625.891 where: short stacking energy: -275.162 Base-Backbone interact. energy: -0.160 local terms energy: -315.311250 where: bonds (distance) C4'-P energy: -55.926 bonds (distance) P-C4' energy: -63.530 flat angles C4'-P-C4' energy: -67.875 flat angles P-C4'-P energy: -46.515 tors. eta vs tors. theta energy: -81.464 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -914.092276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.092276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.515084 (E_RNA) where: Base-Base interactions energy: -627.190 where: short stacking energy: -269.910 Base-Backbone interact. energy: 0.281 local terms energy: -293.606223 where: bonds (distance) C4'-P energy: -50.511 bonds (distance) P-C4' energy: -57.784 flat angles C4'-P-C4' energy: -60.271 flat angles P-C4'-P energy: -46.698 tors. eta vs tors. theta energy: -78.342 Dist. restrs. and SS energy: 6.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -869.779341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.779341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.174114 (E_RNA) where: Base-Base interactions energy: -605.963 where: short stacking energy: -252.355 Base-Backbone interact. energy: -0.829 local terms energy: -263.382416 where: bonds (distance) C4'-P energy: -45.474 bonds (distance) P-C4' energy: -49.541 flat angles C4'-P-C4' energy: -62.615 flat angles P-C4'-P energy: -38.259 tors. eta vs tors. theta energy: -67.493 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -822.388363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.388363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.639373 (E_RNA) where: Base-Base interactions energy: -573.764 where: short stacking energy: -243.269 Base-Backbone interact. energy: -1.372 local terms energy: -249.502549 where: bonds (distance) C4'-P energy: -42.347 bonds (distance) P-C4' energy: -57.284 flat angles C4'-P-C4' energy: -54.293 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -60.821 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -728.967710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.967710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.019563 (E_RNA) where: Base-Base interactions energy: -485.171 where: short stacking energy: -192.241 Base-Backbone interact. energy: -0.251 local terms energy: -246.597557 where: bonds (distance) C4'-P energy: -49.484 bonds (distance) P-C4' energy: -56.086 flat angles C4'-P-C4' energy: -57.577 flat angles P-C4'-P energy: -41.338 tors. eta vs tors. theta energy: -42.112 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -751.342108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.342108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.281666 (E_RNA) where: Base-Base interactions energy: -496.664 where: short stacking energy: -195.061 Base-Backbone interact. energy: -0.401 local terms energy: -256.216840 where: bonds (distance) C4'-P energy: -59.757 bonds (distance) P-C4' energy: -58.431 flat angles C4'-P-C4' energy: -46.240 flat angles P-C4'-P energy: -40.527 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1134.296604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.296604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.334050 (E_RNA) where: Base-Base interactions energy: -789.403 where: short stacking energy: -326.572 Base-Backbone interact. energy: -0.759 local terms energy: -346.172502 where: bonds (distance) C4'-P energy: -61.408 bonds (distance) P-C4' energy: -67.900 flat angles C4'-P-C4' energy: -68.855 flat angles P-C4'-P energy: -49.735 tors. eta vs tors. theta energy: -98.275 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1081.904083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.904083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.045567 (E_RNA) where: Base-Base interactions energy: -746.924 where: short stacking energy: -307.980 Base-Backbone interact. energy: -0.249 local terms energy: -340.872106 where: bonds (distance) C4'-P energy: -69.489 bonds (distance) P-C4' energy: -64.484 flat angles C4'-P-C4' energy: -68.341 flat angles P-C4'-P energy: -48.593 tors. eta vs tors. theta energy: -89.965 Dist. restrs. and SS energy: 6.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1069.505769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.505769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.299848 (E_RNA) where: Base-Base interactions energy: -741.831 where: short stacking energy: -317.514 Base-Backbone interact. energy: -0.159 local terms energy: -333.309664 where: bonds (distance) C4'-P energy: -55.341 bonds (distance) P-C4' energy: -61.732 flat angles C4'-P-C4' energy: -75.409 flat angles P-C4'-P energy: -44.260 tors. eta vs tors. theta energy: -96.568 Dist. restrs. and SS energy: 5.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1021.511781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.511781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.914267 (E_RNA) where: Base-Base interactions energy: -712.340 where: short stacking energy: -304.286 Base-Backbone interact. energy: 2.894 local terms energy: -319.468445 where: bonds (distance) C4'-P energy: -53.434 bonds (distance) P-C4' energy: -62.786 flat angles C4'-P-C4' energy: -72.448 flat angles P-C4'-P energy: -44.819 tors. eta vs tors. theta energy: -85.982 Dist. restrs. and SS energy: 7.402 (S_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: 336 Temperature: 1.100000 Total energy: -945.319999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.319999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.855311 (E_RNA) where: Base-Base interactions energy: -639.849 where: short stacking energy: -271.929 Base-Backbone interact. energy: 1.434 local terms energy: -313.439644 where: bonds (distance) C4'-P energy: -58.029 bonds (distance) P-C4' energy: -49.041 flat angles C4'-P-C4' energy: -70.826 flat angles P-C4'-P energy: -49.719 tors. eta vs tors. theta energy: -85.823 Dist. restrs. and SS energy: 6.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -890.651168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.651168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.407490 (E_RNA) where: Base-Base interactions energy: -619.993 where: short stacking energy: -269.615 Base-Backbone interact. energy: -0.713 local terms energy: -271.701370 where: bonds (distance) C4'-P energy: -56.675 bonds (distance) P-C4' energy: -35.979 flat angles C4'-P-C4' energy: -66.939 flat angles P-C4'-P energy: -41.030 tors. eta vs tors. theta energy: -71.078 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -858.089808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.089808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.124490 (E_RNA) where: Base-Base interactions energy: -578.969 where: short stacking energy: -245.701 Base-Backbone interact. energy: 3.971 local terms energy: -285.126289 where: bonds (distance) C4'-P energy: -62.679 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -66.371 flat angles P-C4'-P energy: -48.988 tors. eta vs tors. theta energy: -67.022 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -856.731278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.731278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.143094 (E_RNA) where: Base-Base interactions energy: -593.373 where: short stacking energy: -240.120 Base-Backbone interact. energy: -1.433 local terms energy: -264.336911 where: bonds (distance) C4'-P energy: -54.926 bonds (distance) P-C4' energy: -47.779 flat angles C4'-P-C4' energy: -64.767 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -63.688 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -755.418082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.418082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.948564 (E_RNA) where: Base-Base interactions energy: -510.766 where: short stacking energy: -198.661 Base-Backbone interact. energy: -1.690 local terms energy: -244.492433 where: bonds (distance) C4'-P energy: -56.540 bonds (distance) P-C4' energy: -62.027 flat angles C4'-P-C4' energy: -49.332 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -743.599696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.599696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.635216 (E_RNA) where: Base-Base interactions energy: -499.425 where: short stacking energy: -211.736 Base-Backbone interact. energy: -0.513 local terms energy: -250.696884 where: bonds (distance) C4'-P energy: -51.668 bonds (distance) P-C4' energy: -52.600 flat angles C4'-P-C4' energy: -56.262 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -59.701 Dist. restrs. and SS energy: 7.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1135.361843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.361843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.928384 (E_RNA) where: Base-Base interactions energy: -783.740 where: short stacking energy: -332.320 Base-Backbone interact. energy: 0.043 local terms energy: -355.231508 where: bonds (distance) C4'-P energy: -63.885 bonds (distance) P-C4' energy: -62.476 flat angles C4'-P-C4' energy: -75.618 flat angles P-C4'-P energy: -49.235 tors. eta vs tors. theta energy: -104.018 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1083.540265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.540265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.219740 (E_RNA) where: Base-Base interactions energy: -756.206 where: short stacking energy: -311.463 Base-Backbone interact. energy: -1.254 local terms energy: -333.759124 where: bonds (distance) C4'-P energy: -62.792 bonds (distance) P-C4' energy: -55.706 flat angles C4'-P-C4' energy: -73.850 flat angles P-C4'-P energy: -46.043 tors. eta vs tors. theta energy: -95.368 Dist. restrs. and SS energy: 7.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1052.561314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.561314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.561466 (E_RNA) where: Base-Base interactions energy: -713.089 where: short stacking energy: -310.332 Base-Backbone interact. energy: -1.648 local terms energy: -344.825064 where: bonds (distance) C4'-P energy: -71.727 bonds (distance) P-C4' energy: -52.558 flat angles C4'-P-C4' energy: -71.997 flat angles P-C4'-P energy: -55.416 tors. eta vs tors. theta energy: -93.127 Dist. restrs. and SS energy: 7.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1040.292081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.292081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.577075 (E_RNA) where: Base-Base interactions energy: -705.344 where: short stacking energy: -286.871 Base-Backbone interact. energy: -0.016 local terms energy: -341.216525 where: bonds (distance) C4'-P energy: -65.449 bonds (distance) P-C4' energy: -61.345 flat angles C4'-P-C4' energy: -73.549 flat angles P-C4'-P energy: -54.077 tors. eta vs tors. theta energy: -86.797 Dist. restrs. and SS energy: 6.285 (S_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: 337 Temperature: 1.100000 Total energy: -944.767175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.767175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.156277 (E_RNA) where: Base-Base interactions energy: -638.841 where: short stacking energy: -274.625 Base-Backbone interact. energy: -1.714 local terms energy: -311.600669 where: bonds (distance) C4'-P energy: -50.282 bonds (distance) P-C4' energy: -63.499 flat angles C4'-P-C4' energy: -69.268 flat angles P-C4'-P energy: -46.699 tors. eta vs tors. theta energy: -81.853 Dist. restrs. and SS energy: 7.389 (S_DIST_RNA) chem. 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: -919.217625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.217625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.571942 (E_RNA) where: Base-Base interactions energy: -617.135 where: short stacking energy: -260.672 Base-Backbone interact. energy: 0.435 local terms energy: -304.872502 where: bonds (distance) C4'-P energy: -54.052 bonds (distance) P-C4' energy: -54.353 flat angles C4'-P-C4' energy: -68.185 flat angles P-C4'-P energy: -54.207 tors. eta vs tors. theta energy: -74.076 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -892.136067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.136067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.738207 (E_RNA) where: Base-Base interactions energy: -616.043 where: short stacking energy: -274.160 Base-Backbone interact. energy: -0.162 local terms energy: -277.532970 where: bonds (distance) C4'-P energy: -61.008 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -56.397 flat angles P-C4'-P energy: -38.195 tors. eta vs tors. theta energy: -74.805 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -868.924295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.924295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.353776 (E_RNA) where: Base-Base interactions energy: -584.819 where: short stacking energy: -234.174 Base-Backbone interact. energy: -1.072 local terms energy: -285.462298 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -65.871 flat angles C4'-P-C4' energy: -67.278 flat angles P-C4'-P energy: -37.453 tors. eta vs tors. theta energy: -68.718 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -793.596804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.596804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.869899 (E_RNA) where: Base-Base interactions energy: -538.585 where: short stacking energy: -232.184 Base-Backbone interact. energy: 3.608 local terms energy: -260.892444 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -66.076 flat angles C4'-P-C4' energy: -60.193 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -54.505 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -710.170852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.170852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.599771 (E_RNA) where: Base-Base interactions energy: -461.146 where: short stacking energy: -208.305 Base-Backbone interact. energy: -0.736 local terms energy: -250.717726 where: bonds (distance) C4'-P energy: -54.796 bonds (distance) P-C4' energy: -62.222 flat angles C4'-P-C4' energy: -66.825 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -52.702 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1136.154186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.154186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.530665 (E_RNA) where: Base-Base interactions energy: -795.053 where: short stacking energy: -324.867 Base-Backbone interact. energy: -1.703 local terms energy: -345.774544 where: bonds (distance) C4'-P energy: -60.461 bonds (distance) P-C4' energy: -67.792 flat angles C4'-P-C4' energy: -71.299 flat angles P-C4'-P energy: -50.834 tors. eta vs tors. theta energy: -95.388 Dist. restrs. and SS energy: 6.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1088.766684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.766684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.881959 (E_RNA) where: Base-Base interactions energy: -755.163 where: short stacking energy: -311.968 Base-Backbone interact. energy: -1.396 local terms energy: -338.322712 where: bonds (distance) C4'-P energy: -63.053 bonds (distance) P-C4' energy: -74.463 flat angles C4'-P-C4' energy: -72.284 flat angles P-C4'-P energy: -37.021 tors. eta vs tors. theta energy: -91.503 Dist. restrs. and SS energy: 6.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1065.020846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.020846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.423221 (E_RNA) where: Base-Base interactions energy: -750.358 where: short stacking energy: -310.225 Base-Backbone interact. energy: -0.210 local terms energy: -319.855152 where: bonds (distance) C4'-P energy: -46.876 bonds (distance) P-C4' energy: -69.731 flat angles C4'-P-C4' energy: -75.740 flat angles P-C4'-P energy: -41.312 tors. eta vs tors. theta energy: -86.197 Dist. restrs. and SS energy: 5.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1026.757854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.757854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.621311 (E_RNA) where: Base-Base interactions energy: -701.405 where: short stacking energy: -313.941 Base-Backbone interact. energy: -0.319 local terms energy: -330.897393 where: bonds (distance) C4'-P energy: -57.425 bonds (distance) P-C4' energy: -56.995 flat angles C4'-P-C4' energy: -72.034 flat angles P-C4'-P energy: -48.575 tors. eta vs tors. theta energy: -95.869 Dist. restrs. and SS energy: 5.863 (S_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: 338 Temperature: 1.100000 Total energy: -985.784627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.784627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.468589 (E_RNA) where: Base-Base interactions energy: -680.979 where: short stacking energy: -297.882 Base-Backbone interact. energy: -0.251 local terms energy: -310.238557 where: bonds (distance) C4'-P energy: -59.725 bonds (distance) P-C4' energy: -60.059 flat angles C4'-P-C4' energy: -62.455 flat angles P-C4'-P energy: -42.797 tors. eta vs tors. theta energy: -85.203 Dist. restrs. and SS energy: 5.684 (S_DIST_RNA) chem. 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: -912.824184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.824184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.729483 (E_RNA) where: Base-Base interactions energy: -622.095 where: short stacking energy: -276.232 Base-Backbone interact. energy: -1.038 local terms energy: -290.597152 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -51.679 flat angles C4'-P-C4' energy: -71.140 flat angles P-C4'-P energy: -44.618 tors. eta vs tors. theta energy: -76.857 Dist. restrs. and SS energy: 0.905 (S_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: 338 Temperature: 1.200000 Total energy: -872.857081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.857081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.020169 (E_RNA) where: Base-Base interactions energy: -597.202 where: short stacking energy: -240.052 Base-Backbone interact. energy: -0.717 local terms energy: -277.101166 where: bonds (distance) C4'-P energy: -53.055 bonds (distance) P-C4' energy: -58.852 flat angles C4'-P-C4' energy: -64.269 flat angles P-C4'-P energy: -40.024 tors. eta vs tors. theta energy: -60.901 Dist. restrs. and SS energy: 2.163 (S_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: 338 Temperature: 1.250000 Total energy: -869.599425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.599425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.245558 (E_RNA) where: Base-Base interactions energy: -581.155 where: short stacking energy: -245.716 Base-Backbone interact. energy: 0.227 local terms energy: -289.318164 where: bonds (distance) C4'-P energy: -49.723 bonds (distance) P-C4' energy: -53.443 flat angles C4'-P-C4' energy: -66.009 flat angles P-C4'-P energy: -47.180 tors. eta vs tors. theta energy: -72.964 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -785.174354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.174354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.661809 (E_RNA) where: Base-Base interactions energy: -517.307 where: short stacking energy: -231.622 Base-Backbone interact. energy: 1.280 local terms energy: -273.634464 where: bonds (distance) C4'-P energy: -64.318 bonds (distance) P-C4' energy: -61.635 flat angles C4'-P-C4' energy: -57.577 flat angles P-C4'-P energy: -39.893 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 4.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -711.551772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.551772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.236474 (E_RNA) where: Base-Base interactions energy: -479.660 where: short stacking energy: -202.819 Base-Backbone interact. energy: -1.407 local terms energy: -238.168757 where: bonds (distance) C4'-P energy: -37.409 bonds (distance) P-C4' energy: -58.276 flat angles C4'-P-C4' energy: -49.257 flat angles P-C4'-P energy: -41.937 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 7.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1141.376318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.376318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.495735 (E_RNA) where: Base-Base interactions energy: -796.406 where: short stacking energy: -332.817 Base-Backbone interact. energy: -1.322 local terms energy: -350.767762 where: bonds (distance) C4'-P energy: -63.510 bonds (distance) P-C4' energy: -69.832 flat angles C4'-P-C4' energy: -71.635 flat angles P-C4'-P energy: -50.665 tors. eta vs tors. theta energy: -95.125 Dist. restrs. and SS energy: 7.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1088.179009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.179009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.859257 (E_RNA) where: Base-Base interactions energy: -754.872 where: short stacking energy: -320.422 Base-Backbone interact. energy: -1.047 local terms energy: -338.940964 where: bonds (distance) C4'-P energy: -54.982 bonds (distance) P-C4' energy: -70.575 flat angles C4'-P-C4' energy: -72.684 flat angles P-C4'-P energy: -48.589 tors. eta vs tors. theta energy: -92.111 Dist. restrs. and SS energy: 6.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1077.864148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.864148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.847330 (E_RNA) where: Base-Base interactions energy: -743.596 where: short stacking energy: -307.628 Base-Backbone interact. energy: -0.350 local terms energy: -339.901356 where: bonds (distance) C4'-P energy: -61.934 bonds (distance) P-C4' energy: -65.879 flat angles C4'-P-C4' energy: -75.001 flat angles P-C4'-P energy: -42.472 tors. eta vs tors. theta energy: -94.615 Dist. restrs. and SS energy: 5.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1026.149163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.149163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.034191 (E_RNA) where: Base-Base interactions energy: -716.855 where: short stacking energy: -300.208 Base-Backbone interact. energy: -0.918 local terms energy: -314.261542 where: bonds (distance) C4'-P energy: -57.269 bonds (distance) P-C4' energy: -52.719 flat angles C4'-P-C4' energy: -73.256 flat angles P-C4'-P energy: -45.022 tors. eta vs tors. theta energy: -85.996 Dist. restrs. and SS energy: 5.885 (S_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: 339 Temperature: 1.100000 Total energy: -984.150238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.150238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.639941 (E_RNA) where: Base-Base interactions energy: -685.767 where: short stacking energy: -308.217 Base-Backbone interact. energy: -0.276 local terms energy: -304.597245 where: bonds (distance) C4'-P energy: -55.312 bonds (distance) P-C4' energy: -49.163 flat angles C4'-P-C4' energy: -73.041 flat angles P-C4'-P energy: -50.359 tors. eta vs tors. theta energy: -76.723 Dist. restrs. and SS energy: 6.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -898.677944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.677944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.553216 (E_RNA) where: Base-Base interactions energy: -620.862 where: short stacking energy: -255.323 Base-Backbone interact. energy: -0.721 local terms energy: -278.970225 where: bonds (distance) C4'-P energy: -48.118 bonds (distance) P-C4' energy: -50.538 flat angles C4'-P-C4' energy: -63.611 flat angles P-C4'-P energy: -36.785 tors. eta vs tors. theta energy: -79.918 Dist. restrs. and SS energy: 1.875 (S_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: 339 Temperature: 1.200000 Total energy: -888.952418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.952418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.826444 (E_RNA) where: Base-Base interactions energy: -616.252 where: short stacking energy: -265.671 Base-Backbone interact. energy: -1.045 local terms energy: -273.529229 where: bonds (distance) C4'-P energy: -58.637 bonds (distance) P-C4' energy: -53.872 flat angles C4'-P-C4' energy: -53.816 flat angles P-C4'-P energy: -41.955 tors. eta vs tors. theta energy: -65.250 Dist. restrs. and SS energy: 1.874 (S_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: 339 Temperature: 1.250000 Total energy: -861.419756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.419756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.822948 (E_RNA) where: Base-Base interactions energy: -573.894 where: short stacking energy: -240.665 Base-Backbone interact. energy: -1.562 local terms energy: -287.366370 where: bonds (distance) C4'-P energy: -52.921 bonds (distance) P-C4' energy: -59.510 flat angles C4'-P-C4' energy: -60.400 flat angles P-C4'-P energy: -47.851 tors. eta vs tors. theta energy: -66.685 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -775.922635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.922635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.383323 (E_RNA) where: Base-Base interactions energy: -533.944 where: short stacking energy: -229.468 Base-Backbone interact. energy: -1.854 local terms energy: -242.586155 where: bonds (distance) C4'-P energy: -47.872 bonds (distance) P-C4' energy: -50.712 flat angles C4'-P-C4' energy: -53.070 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -56.896 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -690.427956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.427956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.600376 (E_RNA) where: Base-Base interactions energy: -454.264 where: short stacking energy: -179.504 Base-Backbone interact. energy: -1.500 local terms energy: -242.836774 where: bonds (distance) C4'-P energy: -57.275 bonds (distance) P-C4' energy: -56.377 flat angles C4'-P-C4' energy: -54.747 flat angles P-C4'-P energy: -35.740 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: 8.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1112.124007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.124007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.507922 (E_RNA) where: Base-Base interactions energy: -772.733 where: short stacking energy: -341.945 Base-Backbone interact. energy: -1.301 local terms energy: -344.473533 where: bonds (distance) C4'-P energy: -61.443 bonds (distance) P-C4' energy: -71.989 flat angles C4'-P-C4' energy: -63.728 flat angles P-C4'-P energy: -56.041 tors. eta vs tors. theta energy: -91.273 Dist. restrs. and SS energy: 6.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1131.692507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.692507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.293037 (E_RNA) where: Base-Base interactions energy: -778.691 where: short stacking energy: -307.407 Base-Backbone interact. energy: -1.930 local terms energy: -357.672058 where: bonds (distance) C4'-P energy: -68.848 bonds (distance) P-C4' energy: -66.667 flat angles C4'-P-C4' energy: -71.472 flat angles P-C4'-P energy: -50.670 tors. eta vs tors. theta energy: -100.015 Dist. restrs. and SS energy: 6.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1037.002788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.002788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.062228 (E_RNA) where: Base-Base interactions energy: -722.855 where: short stacking energy: -295.373 Base-Backbone interact. energy: -1.433 local terms energy: -318.774061 where: bonds (distance) C4'-P energy: -63.654 bonds (distance) P-C4' energy: -54.251 flat angles C4'-P-C4' energy: -67.537 flat angles P-C4'-P energy: -50.805 tors. eta vs tors. theta energy: -82.526 Dist. restrs. and SS energy: 6.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1017.723758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.723758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.273151 (E_RNA) where: Base-Base interactions energy: -709.718 where: short stacking energy: -315.074 Base-Backbone interact. energy: -0.396 local terms energy: -314.158949 where: bonds (distance) C4'-P energy: -64.136 bonds (distance) P-C4' energy: -58.946 flat angles C4'-P-C4' energy: -60.553 flat angles P-C4'-P energy: -38.881 tors. eta vs tors. theta energy: -91.642 Dist. restrs. and SS energy: 6.549 (S_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: 340 Temperature: 1.100000 Total energy: -961.164082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.164082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.982327 (E_RNA) where: Base-Base interactions energy: -669.183 where: short stacking energy: -304.056 Base-Backbone interact. energy: -0.459 local terms energy: -299.340354 where: bonds (distance) C4'-P energy: -51.676 bonds (distance) P-C4' energy: -56.884 flat angles C4'-P-C4' energy: -65.441 flat angles P-C4'-P energy: -43.286 tors. eta vs tors. theta energy: -82.054 Dist. restrs. and SS energy: 7.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -926.061892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.061892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.721897 (E_RNA) where: Base-Base interactions energy: -639.249 where: short stacking energy: -264.759 Base-Backbone interact. energy: -1.086 local terms energy: -287.386253 where: bonds (distance) C4'-P energy: -51.682 bonds (distance) P-C4' energy: -58.361 flat angles C4'-P-C4' energy: -58.013 flat angles P-C4'-P energy: -47.053 tors. eta vs tors. theta energy: -72.277 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -882.125385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.125385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.791818 (E_RNA) where: Base-Base interactions energy: -613.523 where: short stacking energy: -257.478 Base-Backbone interact. energy: -0.552 local terms energy: -268.716410 where: bonds (distance) C4'-P energy: -51.671 bonds (distance) P-C4' energy: -46.215 flat angles C4'-P-C4' energy: -57.195 flat angles P-C4'-P energy: -42.353 tors. eta vs tors. theta energy: -71.283 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -831.425014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.425014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.685005 (E_RNA) where: Base-Base interactions energy: -575.105 where: short stacking energy: -235.154 Base-Backbone interact. energy: 0.180 local terms energy: -260.759656 where: bonds (distance) C4'-P energy: -51.063 bonds (distance) P-C4' energy: -48.773 flat angles C4'-P-C4' energy: -60.487 flat angles P-C4'-P energy: -34.841 tors. eta vs tors. theta energy: -65.596 Dist. restrs. and SS energy: 4.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -775.855680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.855680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.043511 (E_RNA) where: Base-Base interactions energy: -531.237 where: short stacking energy: -223.227 Base-Backbone interact. energy: -1.452 local terms energy: -247.354803 where: bonds (distance) C4'-P energy: -48.082 bonds (distance) P-C4' energy: -58.466 flat angles C4'-P-C4' energy: -54.897 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -51.925 Dist. restrs. and SS energy: 4.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -719.952821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.952821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.892358 (E_RNA) where: Base-Base interactions energy: -478.444 where: short stacking energy: -202.143 Base-Backbone interact. energy: -0.657 local terms energy: -245.791007 where: bonds (distance) C4'-P energy: -48.501 bonds (distance) P-C4' energy: -58.568 flat angles C4'-P-C4' energy: -46.765 flat angles P-C4'-P energy: -45.167 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1110.678841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.678841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.463664 (E_RNA) where: Base-Base interactions energy: -763.919 where: short stacking energy: -327.153 Base-Backbone interact. energy: 0.695 local terms energy: -354.239072 where: bonds (distance) C4'-P energy: -63.000 bonds (distance) P-C4' energy: -71.014 flat angles C4'-P-C4' energy: -77.175 flat angles P-C4'-P energy: -47.920 tors. eta vs tors. theta energy: -95.130 Dist. restrs. and SS energy: 6.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1111.743054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.743054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.421602 (E_RNA) where: Base-Base interactions energy: -773.659 where: short stacking energy: -335.708 Base-Backbone interact. energy: -1.292 local terms energy: -342.471397 where: bonds (distance) C4'-P energy: -60.361 bonds (distance) P-C4' energy: -60.416 flat angles C4'-P-C4' energy: -73.263 flat angles P-C4'-P energy: -53.776 tors. eta vs tors. theta energy: -94.656 Dist. restrs. and SS energy: 5.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1050.441677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.441677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.821268 (E_RNA) where: Base-Base interactions energy: -732.362 where: short stacking energy: -303.844 Base-Backbone interact. energy: -0.805 local terms energy: -323.654003 where: bonds (distance) C4'-P energy: -55.928 bonds (distance) P-C4' energy: -70.468 flat angles C4'-P-C4' energy: -59.596 flat angles P-C4'-P energy: -42.260 tors. eta vs tors. theta energy: -95.403 Dist. restrs. and SS energy: 6.380 (S_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: 341 Temperature: 1.050000 Total energy: -990.458670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.458670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.205159 (E_RNA) where: Base-Base interactions energy: -692.998 where: short stacking energy: -281.061 Base-Backbone interact. energy: -0.290 local terms energy: -303.917654 where: bonds (distance) C4'-P energy: -60.131 bonds (distance) P-C4' energy: -54.724 flat angles C4'-P-C4' energy: -62.433 flat angles P-C4'-P energy: -50.702 tors. eta vs tors. theta energy: -75.928 Dist. restrs. and SS energy: 6.746 (S_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: 341 Temperature: 1.100000 Total energy: -998.697047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.697047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.323810 (E_RNA) where: Base-Base interactions energy: -682.465 where: short stacking energy: -297.224 Base-Backbone interact. energy: -0.792 local terms energy: -322.067591 where: bonds (distance) C4'-P energy: -54.273 bonds (distance) P-C4' energy: -53.721 flat angles C4'-P-C4' energy: -68.484 flat angles P-C4'-P energy: -53.773 tors. eta vs tors. theta energy: -91.816 Dist. restrs. and SS energy: 6.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -920.127726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.127726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.975199 (E_RNA) where: Base-Base interactions energy: -635.501 where: short stacking energy: -252.055 Base-Backbone interact. energy: 0.184 local terms energy: -285.658007 where: bonds (distance) C4'-P energy: -53.835 bonds (distance) P-C4' energy: -53.667 flat angles C4'-P-C4' energy: -63.427 flat angles P-C4'-P energy: -39.024 tors. eta vs tors. theta energy: -75.705 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -859.722889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.722889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.533994 (E_RNA) where: Base-Base interactions energy: -589.859 where: short stacking energy: -247.275 Base-Backbone interact. energy: -0.378 local terms energy: -271.296846 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -63.639 flat angles P-C4'-P energy: -46.806 tors. eta vs tors. theta energy: -70.949 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -846.801267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.801267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.353598 (E_RNA) where: Base-Base interactions energy: -574.802 where: short stacking energy: -253.052 Base-Backbone interact. energy: -0.880 local terms energy: -275.671482 where: bonds (distance) C4'-P energy: -51.280 bonds (distance) P-C4' energy: -52.018 flat angles C4'-P-C4' energy: -72.322 flat angles P-C4'-P energy: -38.787 tors. eta vs tors. theta energy: -61.265 Dist. restrs. and SS energy: 4.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -750.786278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.786278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.993576 (E_RNA) where: Base-Base interactions energy: -500.670 where: short stacking energy: -204.652 Base-Backbone interact. energy: -1.936 local terms energy: -252.388116 where: bonds (distance) C4'-P energy: -61.276 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -62.801 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -45.494 Dist. restrs. and SS energy: 4.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -712.076052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.076052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.989126 (E_RNA) where: Base-Base interactions energy: -482.579 where: short stacking energy: -189.237 Base-Backbone interact. energy: -0.172 local terms energy: -234.237958 where: bonds (distance) C4'-P energy: -50.345 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -46.104 flat angles P-C4'-P energy: -45.112 tors. eta vs tors. theta energy: -46.782 Dist. restrs. and SS energy: 4.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1099.013172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.013172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.805602 (E_RNA) where: Base-Base interactions energy: -759.608 where: short stacking energy: -317.224 Base-Backbone interact. energy: -1.320 local terms energy: -345.878062 where: bonds (distance) C4'-P energy: -59.510 bonds (distance) P-C4' energy: -65.908 flat angles C4'-P-C4' energy: -72.735 flat angles P-C4'-P energy: -53.959 tors. eta vs tors. theta energy: -93.766 Dist. restrs. and SS energy: 7.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1088.940961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.940961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.407491 (E_RNA) where: Base-Base interactions energy: -773.280 where: short stacking energy: -315.521 Base-Backbone interact. energy: 4.246 local terms energy: -326.373335 where: bonds (distance) C4'-P energy: -53.819 bonds (distance) P-C4' energy: -54.628 flat angles C4'-P-C4' energy: -73.999 flat angles P-C4'-P energy: -47.084 tors. eta vs tors. theta energy: -96.843 Dist. restrs. and SS energy: 6.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1046.883607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.883607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.363262 (E_RNA) where: Base-Base interactions energy: -717.483 where: short stacking energy: -303.075 Base-Backbone interact. energy: -0.567 local terms energy: -334.313407 where: bonds (distance) C4'-P energy: -54.173 bonds (distance) P-C4' energy: -72.285 flat angles C4'-P-C4' energy: -71.059 flat angles P-C4'-P energy: -47.775 tors. eta vs tors. theta energy: -89.021 Dist. restrs. and SS energy: 5.480 (S_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: 342 Temperature: 1.050000 Total energy: -981.040533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.040533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.457607 (E_RNA) where: Base-Base interactions energy: -674.640 where: short stacking energy: -289.254 Base-Backbone interact. energy: -0.743 local terms energy: -312.074363 where: bonds (distance) C4'-P energy: -51.634 bonds (distance) P-C4' energy: -68.821 flat angles C4'-P-C4' energy: -64.595 flat angles P-C4'-P energy: -52.554 tors. eta vs tors. theta energy: -74.471 Dist. restrs. and SS energy: 6.417 (S_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: 342 Temperature: 1.100000 Total energy: -987.784742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.784742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.741659 (E_RNA) where: Base-Base interactions energy: -696.277 where: short stacking energy: -286.045 Base-Backbone interact. energy: 0.244 local terms energy: -297.708473 where: bonds (distance) C4'-P energy: -55.322 bonds (distance) P-C4' energy: -58.484 flat angles C4'-P-C4' energy: -62.840 flat angles P-C4'-P energy: -39.791 tors. eta vs tors. theta energy: -81.271 Dist. restrs. and SS energy: 5.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -911.013451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.013451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.366152 (E_RNA) where: Base-Base interactions energy: -613.492 where: short stacking energy: -274.604 Base-Backbone interact. energy: -1.156 local terms energy: -296.717957 where: bonds (distance) C4'-P energy: -62.772 bonds (distance) P-C4' energy: -51.808 flat angles C4'-P-C4' energy: -66.214 flat angles P-C4'-P energy: -43.801 tors. eta vs tors. theta energy: -72.123 Dist. restrs. and SS energy: 0.353 (S_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: 342 Temperature: 1.200000 Total energy: -885.583691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.583691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.309044 (E_RNA) where: Base-Base interactions energy: -609.896 where: short stacking energy: -249.381 Base-Backbone interact. energy: -1.363 local terms energy: -280.050108 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -57.818 flat angles C4'-P-C4' energy: -66.469 flat angles P-C4'-P energy: -43.555 tors. eta vs tors. theta energy: -71.449 Dist. restrs. and SS energy: 5.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -865.683306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.683306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.282136 (E_RNA) where: Base-Base interactions energy: -605.218 where: short stacking energy: -252.324 Base-Backbone interact. energy: 0.380 local terms energy: -262.444743 where: bonds (distance) C4'-P energy: -39.784 bonds (distance) P-C4' energy: -60.533 flat angles C4'-P-C4' energy: -67.455 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -65.740 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -754.812239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.812239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.920513 (E_RNA) where: Base-Base interactions energy: -515.504 where: short stacking energy: -223.349 Base-Backbone interact. energy: -1.143 local terms energy: -246.274084 where: bonds (distance) C4'-P energy: -57.266 bonds (distance) P-C4' energy: -62.285 flat angles C4'-P-C4' energy: -44.391 flat angles P-C4'-P energy: -35.094 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 8.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -705.117203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.117203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.987662 (E_RNA) where: Base-Base interactions energy: -478.213 where: short stacking energy: -217.114 Base-Backbone interact. energy: 0.948 local terms energy: -234.722982 where: bonds (distance) C4'-P energy: -43.889 bonds (distance) P-C4' energy: -50.067 flat angles C4'-P-C4' energy: -49.791 flat angles P-C4'-P energy: -39.931 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 6.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1109.298701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.298701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.583810 (E_RNA) where: Base-Base interactions energy: -778.613 where: short stacking energy: -325.460 Base-Backbone interact. energy: -0.668 local terms energy: -336.303597 where: bonds (distance) C4'-P energy: -57.024 bonds (distance) P-C4' energy: -59.675 flat angles C4'-P-C4' energy: -76.331 flat angles P-C4'-P energy: -55.741 tors. eta vs tors. theta energy: -87.533 Dist. restrs. and SS energy: 6.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1079.841806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.841806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.852002 (E_RNA) where: Base-Base interactions energy: -736.298 where: short stacking energy: -332.164 Base-Backbone interact. energy: -1.022 local terms energy: -349.532155 where: bonds (distance) C4'-P energy: -61.818 bonds (distance) P-C4' energy: -68.522 flat angles C4'-P-C4' energy: -71.568 flat angles P-C4'-P energy: -47.690 tors. eta vs tors. theta energy: -99.933 Dist. restrs. and SS energy: 7.010 (S_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: 343 Temperature: 1.000000 Total energy: -1082.224874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.224874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.426292 (E_RNA) where: Base-Base interactions energy: -769.445 where: short stacking energy: -311.434 Base-Backbone interact. energy: 0.903 local terms energy: -319.884248 where: bonds (distance) C4'-P energy: -59.418 bonds (distance) P-C4' energy: -69.490 flat angles C4'-P-C4' energy: -65.738 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -90.596 Dist. restrs. and SS energy: 6.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1030.276367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.276367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.848817 (E_RNA) where: Base-Base interactions energy: -711.087 where: short stacking energy: -316.030 Base-Backbone interact. energy: -1.597 local terms energy: -323.164774 where: bonds (distance) C4'-P energy: -48.631 bonds (distance) P-C4' energy: -64.759 flat angles C4'-P-C4' energy: -64.799 flat angles P-C4'-P energy: -51.403 tors. eta vs tors. theta energy: -93.572 Dist. restrs. and SS energy: 5.572 (S_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: 343 Temperature: 1.100000 Total energy: -952.702054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.702054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.127277 (E_RNA) where: Base-Base interactions energy: -649.272 where: short stacking energy: -276.634 Base-Backbone interact. energy: -0.172 local terms energy: -309.683055 where: bonds (distance) C4'-P energy: -56.018 bonds (distance) P-C4' energy: -64.435 flat angles C4'-P-C4' energy: -67.743 flat angles P-C4'-P energy: -39.425 tors. eta vs tors. theta energy: -82.062 Dist. restrs. and SS energy: 6.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -917.462626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.462626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.902999 (E_RNA) where: Base-Base interactions energy: -634.146 where: short stacking energy: -263.469 Base-Backbone interact. energy: -0.403 local terms energy: -283.354154 where: bonds (distance) C4'-P energy: -62.611 bonds (distance) P-C4' energy: -51.760 flat angles C4'-P-C4' energy: -57.719 flat angles P-C4'-P energy: -41.578 tors. eta vs tors. theta energy: -69.685 Dist. restrs. and SS energy: 0.440 (S_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: 343 Temperature: 1.200000 Total energy: -908.981511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.981511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.632047 (E_RNA) where: Base-Base interactions energy: -611.361 where: short stacking energy: -269.145 Base-Backbone interact. energy: -0.196 local terms energy: -304.074698 where: bonds (distance) C4'-P energy: -57.115 bonds (distance) P-C4' energy: -63.742 flat angles C4'-P-C4' energy: -61.413 flat angles P-C4'-P energy: -43.477 tors. eta vs tors. theta energy: -78.327 Dist. restrs. and SS energy: 6.651 (S_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: 343 Temperature: 1.250000 Total energy: -816.206344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.206344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.055089 (E_RNA) where: Base-Base interactions energy: -552.147 where: short stacking energy: -236.545 Base-Backbone interact. energy: 2.651 local terms energy: -267.559944 where: bonds (distance) C4'-P energy: -50.949 bonds (distance) P-C4' energy: -58.809 flat angles C4'-P-C4' energy: -58.734 flat angles P-C4'-P energy: -41.633 tors. eta vs tors. theta energy: -57.436 Dist. restrs. and SS energy: 0.849 (S_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: 343 Temperature: 1.300000 Total energy: -817.610796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.610796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.455203 (E_RNA) where: Base-Base interactions energy: -554.352 where: short stacking energy: -230.333 Base-Backbone interact. energy: 2.933 local terms energy: -268.036770 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -63.741 flat angles C4'-P-C4' energy: -54.741 flat angles P-C4'-P energy: -45.358 tors. eta vs tors. theta energy: -59.593 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -705.914274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.914274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.095808 (E_RNA) where: Base-Base interactions energy: -467.006 where: short stacking energy: -190.144 Base-Backbone interact. energy: -0.982 local terms energy: -247.108145 where: bonds (distance) C4'-P energy: -42.964 bonds (distance) P-C4' energy: -59.880 flat angles C4'-P-C4' energy: -56.330 flat angles P-C4'-P energy: -36.910 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 9.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1098.044561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.044561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.144317 (E_RNA) where: Base-Base interactions energy: -753.967 where: short stacking energy: -330.910 Base-Backbone interact. energy: -0.431 local terms energy: -349.745820 where: bonds (distance) C4'-P energy: -62.097 bonds (distance) P-C4' energy: -57.042 flat angles C4'-P-C4' energy: -76.493 flat angles P-C4'-P energy: -54.102 tors. eta vs tors. theta energy: -100.012 Dist. restrs. and SS energy: 6.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1080.404543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.404543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.859579 (E_RNA) where: Base-Base interactions energy: -744.258 where: short stacking energy: -311.948 Base-Backbone interact. energy: 3.308 local terms energy: -344.909990 where: bonds (distance) C4'-P energy: -62.049 bonds (distance) P-C4' energy: -69.192 flat angles C4'-P-C4' energy: -68.317 flat angles P-C4'-P energy: -47.456 tors. eta vs tors. theta energy: -97.897 Dist. restrs. and SS energy: 5.455 (S_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: 344 Temperature: 1.000000 Total energy: -1108.580380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.580380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.152404 (E_RNA) where: Base-Base interactions energy: -780.224 where: short stacking energy: -326.247 Base-Backbone interact. energy: -1.270 local terms energy: -332.658168 where: bonds (distance) C4'-P energy: -59.126 bonds (distance) P-C4' energy: -60.238 flat angles C4'-P-C4' energy: -71.174 flat angles P-C4'-P energy: -50.814 tors. eta vs tors. theta energy: -91.307 Dist. restrs. and SS energy: 5.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1008.445983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.445983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.576769 (E_RNA) where: Base-Base interactions energy: -715.846 where: short stacking energy: -315.553 Base-Backbone interact. energy: -0.338 local terms energy: -298.392984 where: bonds (distance) C4'-P energy: -54.196 bonds (distance) P-C4' energy: -63.136 flat angles C4'-P-C4' energy: -61.247 flat angles P-C4'-P energy: -40.221 tors. eta vs tors. theta energy: -79.593 Dist. restrs. and SS energy: 6.131 (S_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: 344 Temperature: 1.100000 Total energy: -959.272241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.272241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.731335 (E_RNA) where: Base-Base interactions energy: -643.489 where: short stacking energy: -266.783 Base-Backbone interact. energy: -0.697 local terms energy: -321.544480 where: bonds (distance) C4'-P energy: -60.748 bonds (distance) P-C4' energy: -59.311 flat angles C4'-P-C4' energy: -74.207 flat angles P-C4'-P energy: -48.524 tors. eta vs tors. theta energy: -78.755 Dist. restrs. and SS energy: 6.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -889.250521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.250521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.100181 (E_RNA) where: Base-Base interactions energy: -610.083 where: short stacking energy: -258.924 Base-Backbone interact. energy: 0.090 local terms energy: -280.107898 where: bonds (distance) C4'-P energy: -51.709 bonds (distance) P-C4' energy: -69.205 flat angles C4'-P-C4' energy: -62.942 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -65.079 Dist. restrs. and SS energy: 0.850 (S_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: 344 Temperature: 1.200000 Total energy: -890.745254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.745254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.707766 (E_RNA) where: Base-Base interactions energy: -618.182 where: short stacking energy: -243.123 Base-Backbone interact. energy: 0.677 local terms energy: -279.202598 where: bonds (distance) C4'-P energy: -46.441 bonds (distance) P-C4' energy: -49.864 flat angles C4'-P-C4' energy: -66.762 flat angles P-C4'-P energy: -49.442 tors. eta vs tors. theta energy: -66.693 Dist. restrs. and SS energy: 5.963 (S_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: 344 Temperature: 1.250000 Total energy: -787.156685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.156685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.024313 (E_RNA) where: Base-Base interactions energy: -535.345 where: short stacking energy: -217.985 Base-Backbone interact. energy: 0.047 local terms energy: -254.726309 where: bonds (distance) C4'-P energy: -52.833 bonds (distance) P-C4' energy: -52.823 flat angles C4'-P-C4' energy: -60.394 flat angles P-C4'-P energy: -39.247 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 2.868 (S_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: 344 Temperature: 1.300000 Total energy: -806.030292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.030292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.921243 (E_RNA) where: Base-Base interactions energy: -565.990 where: short stacking energy: -225.554 Base-Backbone interact. energy: -1.477 local terms energy: -240.454888 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -47.893 flat angles C4'-P-C4' energy: -47.678 flat angles P-C4'-P energy: -48.629 tors. eta vs tors. theta energy: -58.327 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -699.080046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.080046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.415117 (E_RNA) where: Base-Base interactions energy: -464.432 where: short stacking energy: -196.868 Base-Backbone interact. energy: -1.724 local terms energy: -241.259500 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -62.712 flat angles C4'-P-C4' energy: -65.305 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -42.401 Dist. restrs. and SS energy: 8.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1104.703476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.703476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.231766 (E_RNA) where: Base-Base interactions energy: -742.681 where: short stacking energy: -333.254 Base-Backbone interact. energy: -0.189 local terms energy: -368.362391 where: bonds (distance) C4'-P energy: -67.851 bonds (distance) P-C4' energy: -67.680 flat angles C4'-P-C4' energy: -77.972 flat angles P-C4'-P energy: -49.973 tors. eta vs tors. theta energy: -104.886 Dist. restrs. and SS energy: 6.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1132.434910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.434910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.801081 (E_RNA) where: Base-Base interactions energy: -778.541 where: short stacking energy: -310.684 Base-Backbone interact. energy: -1.722 local terms energy: -358.538333 where: bonds (distance) C4'-P energy: -65.407 bonds (distance) P-C4' energy: -66.429 flat angles C4'-P-C4' energy: -76.467 flat angles P-C4'-P energy: -54.825 tors. eta vs tors. theta energy: -95.409 Dist. restrs. and SS energy: 6.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1044.682369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.682369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.171676 (E_RNA) where: Base-Base interactions energy: -727.527 where: short stacking energy: -307.160 Base-Backbone interact. energy: 0.423 local terms energy: -325.067337 where: bonds (distance) C4'-P energy: -59.660 bonds (distance) P-C4' energy: -51.431 flat angles C4'-P-C4' energy: -73.157 flat angles P-C4'-P energy: -52.802 tors. eta vs tors. theta energy: -88.018 Dist. restrs. and SS energy: 7.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1012.045173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.045173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.258751 (E_RNA) where: Base-Base interactions energy: -684.760 where: short stacking energy: -293.497 Base-Backbone interact. energy: -0.305 local terms energy: -332.193736 where: bonds (distance) C4'-P energy: -60.614 bonds (distance) P-C4' energy: -63.074 flat angles C4'-P-C4' energy: -74.500 flat angles P-C4'-P energy: -45.578 tors. eta vs tors. theta energy: -88.428 Dist. restrs. and SS energy: 5.214 (S_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: 345 Temperature: 1.100000 Total energy: -953.341340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.341340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.316485 (E_RNA) where: Base-Base interactions energy: -649.056 where: short stacking energy: -267.629 Base-Backbone interact. energy: 0.574 local terms energy: -310.834210 where: bonds (distance) C4'-P energy: -67.132 bonds (distance) P-C4' energy: -59.080 flat angles C4'-P-C4' energy: -62.082 flat angles P-C4'-P energy: -43.757 tors. eta vs tors. theta energy: -78.784 Dist. restrs. and SS energy: 5.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -895.230713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.230713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.847647 (E_RNA) where: Base-Base interactions energy: -608.731 where: short stacking energy: -257.275 Base-Backbone interact. energy: -0.031 local terms energy: -295.085327 where: bonds (distance) C4'-P energy: -56.546 bonds (distance) P-C4' energy: -50.690 flat angles C4'-P-C4' energy: -62.685 flat angles P-C4'-P energy: -47.458 tors. eta vs tors. theta energy: -77.706 Dist. restrs. and SS energy: 8.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -883.672316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.672316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.755299 (E_RNA) where: Base-Base interactions energy: -581.675 where: short stacking energy: -249.366 Base-Backbone interact. energy: 0.440 local terms energy: -303.519437 where: bonds (distance) C4'-P energy: -59.348 bonds (distance) P-C4' energy: -55.262 flat angles C4'-P-C4' energy: -68.532 flat angles P-C4'-P energy: -41.335 tors. eta vs tors. theta energy: -79.042 Dist. restrs. and SS energy: 1.083 (S_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: 345 Temperature: 1.250000 Total energy: -835.327068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.327068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.678163 (E_RNA) where: Base-Base interactions energy: -567.548 where: short stacking energy: -240.377 Base-Backbone interact. energy: 1.597 local terms energy: -270.727567 where: bonds (distance) C4'-P energy: -53.305 bonds (distance) P-C4' energy: -56.357 flat angles C4'-P-C4' energy: -58.943 flat angles P-C4'-P energy: -37.341 tors. eta vs tors. theta energy: -64.781 Dist. restrs. and SS energy: 1.351 (S_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: 345 Temperature: 1.300000 Total energy: -791.981263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.981263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.565056 (E_RNA) where: Base-Base interactions energy: -541.627 where: short stacking energy: -225.171 Base-Backbone interact. energy: -0.986 local terms energy: -250.952469 where: bonds (distance) C4'-P energy: -48.970 bonds (distance) P-C4' energy: -45.703 flat angles C4'-P-C4' energy: -55.779 flat angles P-C4'-P energy: -38.984 tors. eta vs tors. theta energy: -61.517 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -713.639013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.639013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.402424 (E_RNA) where: Base-Base interactions energy: -461.923 where: short stacking energy: -197.340 Base-Backbone interact. energy: -2.083 local terms energy: -255.396753 where: bonds (distance) C4'-P energy: -55.133 bonds (distance) P-C4' energy: -59.772 flat angles C4'-P-C4' energy: -52.436 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -57.138 Dist. restrs. and SS energy: 5.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1113.669218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.669218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.126745 (E_RNA) where: Base-Base interactions energy: -762.839 where: short stacking energy: -347.854 Base-Backbone interact. energy: -0.764 local terms energy: -356.522943 where: bonds (distance) C4'-P energy: -57.669 bonds (distance) P-C4' energy: -66.712 flat angles C4'-P-C4' energy: -79.948 flat angles P-C4'-P energy: -50.722 tors. eta vs tors. theta energy: -101.472 Dist. restrs. and SS energy: 6.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1110.811282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.811282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.253124 (E_RNA) where: Base-Base interactions energy: -781.792 where: short stacking energy: -319.938 Base-Backbone interact. energy: -1.847 local terms energy: -334.614395 where: bonds (distance) C4'-P energy: -56.055 bonds (distance) P-C4' energy: -58.358 flat angles C4'-P-C4' energy: -71.140 flat angles P-C4'-P energy: -57.003 tors. eta vs tors. theta energy: -92.059 Dist. restrs. and SS energy: 7.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1033.990879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.990879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.613604 (E_RNA) where: Base-Base interactions energy: -707.982 where: short stacking energy: -295.596 Base-Backbone interact. energy: -1.658 local terms energy: -330.973784 where: bonds (distance) C4'-P energy: -59.242 bonds (distance) P-C4' energy: -61.887 flat angles C4'-P-C4' energy: -74.550 flat angles P-C4'-P energy: -48.359 tors. eta vs tors. theta energy: -86.936 Dist. restrs. and SS energy: 6.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1032.445944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.445944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.025865 (E_RNA) where: Base-Base interactions energy: -733.713 where: short stacking energy: -293.892 Base-Backbone interact. energy: -0.529 local terms energy: -304.784089 where: bonds (distance) C4'-P energy: -58.677 bonds (distance) P-C4' energy: -54.039 flat angles C4'-P-C4' energy: -62.313 flat angles P-C4'-P energy: -45.624 tors. eta vs tors. theta energy: -84.130 Dist. restrs. and SS energy: 6.580 (S_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: 346 Temperature: 1.100000 Total energy: -967.470701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.470701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.104597 (E_RNA) where: Base-Base interactions energy: -652.904 where: short stacking energy: -282.594 Base-Backbone interact. energy: -3.219 local terms energy: -316.981774 where: bonds (distance) C4'-P energy: -55.772 bonds (distance) P-C4' energy: -66.128 flat angles C4'-P-C4' energy: -67.465 flat angles P-C4'-P energy: -50.948 tors. eta vs tors. theta energy: -76.668 Dist. restrs. and SS energy: 5.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -914.295369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.295369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.115752 (E_RNA) where: Base-Base interactions energy: -643.063 where: short stacking energy: -265.015 Base-Backbone interact. energy: 1.999 local terms energy: -275.051452 where: bonds (distance) C4'-P energy: -46.292 bonds (distance) P-C4' energy: -52.512 flat angles C4'-P-C4' energy: -69.018 flat angles P-C4'-P energy: -37.548 tors. eta vs tors. theta energy: -69.681 Dist. restrs. and SS energy: 1.820 (S_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: 346 Temperature: 1.200000 Total energy: -821.341513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.341513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.189161 (E_RNA) where: Base-Base interactions energy: -533.917 where: short stacking energy: -230.641 Base-Backbone interact. energy: -1.613 local terms energy: -286.658897 where: bonds (distance) C4'-P energy: -63.179 bonds (distance) P-C4' energy: -58.161 flat angles C4'-P-C4' energy: -65.113 flat angles P-C4'-P energy: -37.626 tors. eta vs tors. theta energy: -62.579 Dist. restrs. and SS energy: 0.848 (S_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: 346 Temperature: 1.250000 Total energy: -825.319280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.319280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.656152 (E_RNA) where: Base-Base interactions energy: -552.366 where: short stacking energy: -248.207 Base-Backbone interact. energy: -0.467 local terms energy: -273.823576 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -58.542 flat angles C4'-P-C4' energy: -54.207 flat angles P-C4'-P energy: -42.791 tors. eta vs tors. theta energy: -71.788 Dist. restrs. and SS energy: 1.337 (S_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: 346 Temperature: 1.300000 Total energy: -768.974270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.974270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.085837 (E_RNA) where: Base-Base interactions energy: -517.929 where: short stacking energy: -212.171 Base-Backbone interact. energy: -1.547 local terms energy: -250.610509 where: bonds (distance) C4'-P energy: -47.080 bonds (distance) P-C4' energy: -57.277 flat angles C4'-P-C4' energy: -57.218 flat angles P-C4'-P energy: -38.019 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -770.613019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.613019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.557968 (E_RNA) where: Base-Base interactions energy: -508.211 where: short stacking energy: -219.588 Base-Backbone interact. energy: 3.195 local terms energy: -267.542183 where: bonds (distance) C4'-P energy: -54.873 bonds (distance) P-C4' energy: -65.144 flat angles C4'-P-C4' energy: -62.577 flat angles P-C4'-P energy: -34.820 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1102.320344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.320344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.314954 (E_RNA) where: Base-Base interactions energy: -747.554 where: short stacking energy: -325.316 Base-Backbone interact. energy: -0.487 local terms energy: -361.273793 where: bonds (distance) C4'-P energy: -65.326 bonds (distance) P-C4' energy: -65.049 flat angles C4'-P-C4' energy: -72.919 flat angles P-C4'-P energy: -56.654 tors. eta vs tors. theta energy: -101.326 Dist. restrs. and SS energy: 6.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1116.357648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.357648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.620186 (E_RNA) where: Base-Base interactions energy: -774.783 where: short stacking energy: -314.559 Base-Backbone interact. energy: -1.238 local terms energy: -346.598350 where: bonds (distance) C4'-P energy: -59.874 bonds (distance) P-C4' energy: -60.280 flat angles C4'-P-C4' energy: -74.148 flat angles P-C4'-P energy: -53.760 tors. eta vs tors. theta energy: -98.536 Dist. restrs. and SS energy: 6.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1042.631808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.631808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.761793 (E_RNA) where: Base-Base interactions energy: -716.040 where: short stacking energy: -303.658 Base-Backbone interact. energy: 1.421 local terms energy: -335.142436 where: bonds (distance) C4'-P energy: -58.301 bonds (distance) P-C4' energy: -66.368 flat angles C4'-P-C4' energy: -67.993 flat angles P-C4'-P energy: -46.214 tors. eta vs tors. theta energy: -96.266 Dist. restrs. and SS energy: 7.130 (S_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: 347 Temperature: 1.050000 Total energy: -1009.310224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.310224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.818152 (E_RNA) where: Base-Base interactions energy: -667.005 where: short stacking energy: -312.373 Base-Backbone interact. energy: -2.809 local terms energy: -347.004738 where: bonds (distance) C4'-P energy: -67.485 bonds (distance) P-C4' energy: -56.539 flat angles C4'-P-C4' energy: -71.400 flat angles P-C4'-P energy: -48.815 tors. eta vs tors. theta energy: -102.766 Dist. restrs. and SS energy: 7.508 (S_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: 347 Temperature: 1.100000 Total energy: -990.026899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.026899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.537256 (E_RNA) where: Base-Base interactions energy: -701.959 where: short stacking energy: -291.823 Base-Backbone interact. energy: 0.484 local terms energy: -293.061921 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -58.876 flat angles C4'-P-C4' energy: -67.786 flat angles P-C4'-P energy: -39.688 tors. eta vs tors. theta energy: -81.348 Dist. restrs. and SS energy: 4.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -905.134086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.134086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.168903 (E_RNA) where: Base-Base interactions energy: -618.612 where: short stacking energy: -237.506 Base-Backbone interact. energy: -1.841 local terms energy: -286.715973 where: bonds (distance) C4'-P energy: -54.952 bonds (distance) P-C4' energy: -54.489 flat angles C4'-P-C4' energy: -66.504 flat angles P-C4'-P energy: -37.912 tors. eta vs tors. theta energy: -72.858 Dist. restrs. and SS energy: 2.035 (S_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: 347 Temperature: 1.200000 Total energy: -852.247545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.247545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.580353 (E_RNA) where: Base-Base interactions energy: -571.353 where: short stacking energy: -252.714 Base-Backbone interact. energy: -0.695 local terms energy: -282.532407 where: bonds (distance) C4'-P energy: -56.406 bonds (distance) P-C4' energy: -61.676 flat angles C4'-P-C4' energy: -65.902 flat angles P-C4'-P energy: -42.381 tors. eta vs tors. theta energy: -56.167 Dist. restrs. and SS energy: 2.333 (S_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: 347 Temperature: 1.250000 Total energy: -845.381427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.381427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.572636 (E_RNA) where: Base-Base interactions energy: -574.168 where: short stacking energy: -254.266 Base-Backbone interact. energy: 0.912 local terms energy: -273.316765 where: bonds (distance) C4'-P energy: -49.952 bonds (distance) P-C4' energy: -53.112 flat angles C4'-P-C4' energy: -61.118 flat angles P-C4'-P energy: -46.119 tors. eta vs tors. theta energy: -63.015 Dist. restrs. and SS energy: 1.191 (S_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: 347 Temperature: 1.300000 Total energy: -746.450853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.450853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.146430 (E_RNA) where: Base-Base interactions energy: -506.182 where: short stacking energy: -201.371 Base-Backbone interact. energy: -1.516 local terms energy: -245.448272 where: bonds (distance) C4'-P energy: -52.976 bonds (distance) P-C4' energy: -55.452 flat angles C4'-P-C4' energy: -50.307 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -56.230 Dist. restrs. and SS energy: 6.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -738.924405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.924405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.059696 (E_RNA) where: Base-Base interactions energy: -526.159 where: short stacking energy: -216.769 Base-Backbone interact. energy: 0.532 local terms energy: -217.433353 where: bonds (distance) C4'-P energy: -50.205 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -48.381 flat angles P-C4'-P energy: -37.879 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 4.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1128.039865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.039865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.626766 (E_RNA) where: Base-Base interactions energy: -775.471 where: short stacking energy: -349.843 Base-Backbone interact. energy: -0.335 local terms energy: -358.820937 where: bonds (distance) C4'-P energy: -55.883 bonds (distance) P-C4' energy: -64.174 flat angles C4'-P-C4' energy: -74.138 flat angles P-C4'-P energy: -54.506 tors. eta vs tors. theta energy: -110.119 Dist. restrs. and SS energy: 6.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1103.133635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.133635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.106560 (E_RNA) where: Base-Base interactions energy: -773.765 where: short stacking energy: -324.359 Base-Backbone interact. energy: -2.010 local terms energy: -333.331113 where: bonds (distance) C4'-P energy: -62.544 bonds (distance) P-C4' energy: -56.262 flat angles C4'-P-C4' energy: -63.750 flat angles P-C4'-P energy: -48.537 tors. eta vs tors. theta energy: -102.238 Dist. restrs. and SS energy: 5.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1045.245384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.245384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.390619 (E_RNA) where: Base-Base interactions energy: -726.901 where: short stacking energy: -309.587 Base-Backbone interact. energy: 0.905 local terms energy: -325.395359 where: bonds (distance) C4'-P energy: -60.449 bonds (distance) P-C4' energy: -56.887 flat angles C4'-P-C4' energy: -65.020 flat angles P-C4'-P energy: -55.125 tors. eta vs tors. theta energy: -87.914 Dist. restrs. and SS energy: 6.145 (S_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: 348 Temperature: 1.050000 Total energy: -990.716496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.716496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.673751 (E_RNA) where: Base-Base interactions energy: -683.304 where: short stacking energy: -312.318 Base-Backbone interact. energy: 3.156 local terms energy: -317.526092 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -65.297 flat angles C4'-P-C4' energy: -72.838 flat angles P-C4'-P energy: -45.196 tors. eta vs tors. theta energy: -87.662 Dist. restrs. and SS energy: 6.957 (S_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: 348 Temperature: 1.100000 Total energy: -975.758003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.758003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.322284 (E_RNA) where: Base-Base interactions energy: -663.971 where: short stacking energy: -282.344 Base-Backbone interact. energy: -1.344 local terms energy: -315.007439 where: bonds (distance) C4'-P energy: -49.526 bonds (distance) P-C4' energy: -53.532 flat angles C4'-P-C4' energy: -71.628 flat angles P-C4'-P energy: -54.407 tors. eta vs tors. theta energy: -85.915 Dist. restrs. and SS energy: 4.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -931.412571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.412571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.848548 (E_RNA) where: Base-Base interactions energy: -621.786 where: short stacking energy: -278.513 Base-Backbone interact. energy: -0.729 local terms energy: -312.333110 where: bonds (distance) C4'-P energy: -46.757 bonds (distance) P-C4' energy: -67.382 flat angles C4'-P-C4' energy: -57.356 flat angles P-C4'-P energy: -53.027 tors. eta vs tors. theta energy: -87.811 Dist. restrs. and SS energy: 3.436 (S_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: 348 Temperature: 1.200000 Total energy: -882.687566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.687566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.288110 (E_RNA) where: Base-Base interactions energy: -604.717 where: short stacking energy: -271.266 Base-Backbone interact. energy: -0.726 local terms energy: -279.845131 where: bonds (distance) C4'-P energy: -60.968 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -61.183 flat angles P-C4'-P energy: -39.564 tors. eta vs tors. theta energy: -78.557 Dist. restrs. and SS energy: 2.601 (S_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: 348 Temperature: 1.250000 Total energy: -824.119751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.119751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.927811 (E_RNA) where: Base-Base interactions energy: -559.301 where: short stacking energy: -253.858 Base-Backbone interact. energy: 3.484 local terms energy: -272.110933 where: bonds (distance) C4'-P energy: -43.879 bonds (distance) P-C4' energy: -67.131 flat angles C4'-P-C4' energy: -55.475 flat angles P-C4'-P energy: -43.430 tors. eta vs tors. theta energy: -62.196 Dist. restrs. and SS energy: 3.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -771.110136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.110136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.413722 (E_RNA) where: Base-Base interactions energy: -540.678 where: short stacking energy: -231.280 Base-Backbone interact. energy: -1.397 local terms energy: -233.339075 where: bonds (distance) C4'-P energy: -52.109 bonds (distance) P-C4' energy: -39.562 flat angles C4'-P-C4' energy: -51.862 flat angles P-C4'-P energy: -34.368 tors. eta vs tors. theta energy: -55.439 Dist. restrs. and SS energy: 4.304 (S_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: 348 Temperature: 1.350000 Total energy: -713.657800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.657800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.740509 (E_RNA) where: Base-Base interactions energy: -475.815 where: short stacking energy: -185.114 Base-Backbone interact. energy: -1.683 local terms energy: -238.242343 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -66.032 flat angles C4'-P-C4' energy: -51.429 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -41.865 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1126.037143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.037143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.075406 (E_RNA) where: Base-Base interactions energy: -767.697 where: short stacking energy: -329.266 Base-Backbone interact. energy: -0.813 local terms energy: -363.564756 where: bonds (distance) C4'-P energy: -69.931 bonds (distance) P-C4' energy: -67.349 flat angles C4'-P-C4' energy: -81.904 flat angles P-C4'-P energy: -44.139 tors. eta vs tors. theta energy: -100.241 Dist. restrs. and SS energy: 6.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1121.266014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.266014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.987762 (E_RNA) where: Base-Base interactions energy: -777.918 where: short stacking energy: -319.754 Base-Backbone interact. energy: -0.882 local terms energy: -349.187519 where: bonds (distance) C4'-P energy: -62.191 bonds (distance) P-C4' energy: -57.868 flat angles C4'-P-C4' energy: -78.963 flat angles P-C4'-P energy: -52.207 tors. eta vs tors. theta energy: -97.959 Dist. restrs. and SS energy: 6.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1032.125059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.125059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.582849 (E_RNA) where: Base-Base interactions energy: -710.123 where: short stacking energy: -309.263 Base-Backbone interact. energy: -1.196 local terms energy: -327.263791 where: bonds (distance) C4'-P energy: -54.260 bonds (distance) P-C4' energy: -67.681 flat angles C4'-P-C4' energy: -71.759 flat angles P-C4'-P energy: -47.900 tors. eta vs tors. theta energy: -85.664 Dist. restrs. and SS energy: 6.458 (S_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: 349 Temperature: 1.050000 Total energy: -1007.026304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.026304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.816232 (E_RNA) where: Base-Base interactions energy: -705.205 where: short stacking energy: -297.674 Base-Backbone interact. energy: -0.792 local terms energy: -306.819993 where: bonds (distance) C4'-P energy: -53.113 bonds (distance) P-C4' energy: -62.091 flat angles C4'-P-C4' energy: -70.125 flat angles P-C4'-P energy: -40.012 tors. eta vs tors. theta energy: -81.478 Dist. restrs. and SS energy: 5.790 (S_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: 349 Temperature: 1.100000 Total energy: -971.515381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.515381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.805828 (E_RNA) where: Base-Base interactions energy: -664.937 where: short stacking energy: -276.923 Base-Backbone interact. energy: -1.216 local terms energy: -312.651971 where: bonds (distance) C4'-P energy: -61.485 bonds (distance) P-C4' energy: -66.687 flat angles C4'-P-C4' energy: -67.126 flat angles P-C4'-P energy: -41.118 tors. eta vs tors. theta energy: -76.236 Dist. restrs. and SS energy: 7.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -918.670700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.670700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.009492 (E_RNA) where: Base-Base interactions energy: -625.955 where: short stacking energy: -270.306 Base-Backbone interact. energy: 0.231 local terms energy: -298.285623 where: bonds (distance) C4'-P energy: -55.624 bonds (distance) P-C4' energy: -61.589 flat angles C4'-P-C4' energy: -65.772 flat angles P-C4'-P energy: -41.987 tors. eta vs tors. theta energy: -73.315 Dist. restrs. and SS energy: 5.339 (S_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: 349 Temperature: 1.200000 Total energy: -882.736777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.736777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.361450 (E_RNA) where: Base-Base interactions energy: -627.171 where: short stacking energy: -248.141 Base-Backbone interact. energy: 2.488 local terms energy: -259.678598 where: bonds (distance) C4'-P energy: -45.390 bonds (distance) P-C4' energy: -58.324 flat angles C4'-P-C4' energy: -55.038 flat angles P-C4'-P energy: -38.396 tors. eta vs tors. theta energy: -62.531 Dist. restrs. and SS energy: 1.625 (S_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: 349 Temperature: 1.250000 Total energy: -829.894855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.894855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.206222 (E_RNA) where: Base-Base interactions energy: -556.199 where: short stacking energy: -231.447 Base-Backbone interact. energy: -0.826 local terms energy: -276.180989 where: bonds (distance) C4'-P energy: -56.400 bonds (distance) P-C4' energy: -53.820 flat angles C4'-P-C4' energy: -55.308 flat angles P-C4'-P energy: -51.481 tors. eta vs tors. theta energy: -59.171 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -736.203782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.203782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.819007 (E_RNA) where: Base-Base interactions energy: -478.234 where: short stacking energy: -193.521 Base-Backbone interact. energy: 2.552 local terms energy: -262.136251 where: bonds (distance) C4'-P energy: -65.405 bonds (distance) P-C4' energy: -59.835 flat angles C4'-P-C4' energy: -54.865 flat angles P-C4'-P energy: -34.026 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 1.615 (S_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: 349 Temperature: 1.350000 Total energy: -752.385860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.385860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.737079 (E_RNA) where: Base-Base interactions energy: -516.528 where: short stacking energy: -206.779 Base-Backbone interact. energy: 5.338 local terms energy: -247.546952 where: bonds (distance) C4'-P energy: -50.364 bonds (distance) P-C4' energy: -58.110 flat angles C4'-P-C4' energy: -55.360 flat angles P-C4'-P energy: -38.465 tors. eta vs tors. theta energy: -45.248 Dist. restrs. and SS energy: 6.351 (S_DIST_RNA) chem. 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: -1126.419284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.419284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.560989 (E_RNA) where: Base-Base interactions energy: -801.046 where: short stacking energy: -314.234 Base-Backbone interact. energy: -1.703 local terms energy: -329.811807 where: bonds (distance) C4'-P energy: -67.400 bonds (distance) P-C4' energy: -52.990 flat angles C4'-P-C4' energy: -71.890 flat angles P-C4'-P energy: -48.229 tors. eta vs tors. theta energy: -89.303 Dist. restrs. and SS energy: 6.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1085.558247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.558247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.090272 (E_RNA) where: Base-Base interactions energy: -759.229 where: short stacking energy: -311.870 Base-Backbone interact. energy: 0.328 local terms energy: -332.189377 where: bonds (distance) C4'-P energy: -60.368 bonds (distance) P-C4' energy: -64.116 flat angles C4'-P-C4' energy: -69.538 flat angles P-C4'-P energy: -44.315 tors. eta vs tors. theta energy: -93.853 Dist. restrs. and SS energy: 5.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1056.451289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.451289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.166870 (E_RNA) where: Base-Base interactions energy: -734.121 where: short stacking energy: -320.679 Base-Backbone interact. energy: -0.611 local terms energy: -329.434699 where: bonds (distance) C4'-P energy: -65.061 bonds (distance) P-C4' energy: -58.957 flat angles C4'-P-C4' energy: -70.302 flat angles P-C4'-P energy: -42.850 tors. eta vs tors. theta energy: -92.265 Dist. restrs. and SS energy: 7.716 (S_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: 350 Temperature: 1.050000 Total energy: -983.402020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.402020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.038477 (E_RNA) where: Base-Base interactions energy: -682.189 where: short stacking energy: -288.657 Base-Backbone interact. energy: 0.756 local terms energy: -308.605370 where: bonds (distance) C4'-P energy: -50.810 bonds (distance) P-C4' energy: -56.072 flat angles C4'-P-C4' energy: -69.469 flat angles P-C4'-P energy: -41.282 tors. eta vs tors. theta energy: -90.972 Dist. restrs. and SS energy: 6.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -990.001948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.001948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.151794 (E_RNA) where: Base-Base interactions energy: -709.693 where: short stacking energy: -291.314 Base-Backbone interact. energy: 0.025 local terms energy: -286.484026 where: bonds (distance) C4'-P energy: -52.492 bonds (distance) P-C4' energy: -54.399 flat angles C4'-P-C4' energy: -63.607 flat angles P-C4'-P energy: -38.192 tors. eta vs tors. theta energy: -77.794 Dist. restrs. and SS energy: 6.150 (S_DIST_RNA) chem. 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: -932.660302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.660302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.548137 (E_RNA) where: Base-Base interactions energy: -638.278 where: short stacking energy: -269.088 Base-Backbone interact. energy: -0.909 local terms energy: -301.361517 where: bonds (distance) C4'-P energy: -54.125 bonds (distance) P-C4' energy: -68.013 flat angles C4'-P-C4' energy: -65.203 flat angles P-C4'-P energy: -39.124 tors. eta vs tors. theta energy: -74.897 Dist. restrs. and SS energy: 7.888 (S_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: 350 Temperature: 1.200000 Total energy: -860.174500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.174500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.072579 (E_RNA) where: Base-Base interactions energy: -577.380 where: short stacking energy: -257.688 Base-Backbone interact. energy: -1.410 local terms energy: -284.282477 where: bonds (distance) C4'-P energy: -57.023 bonds (distance) P-C4' energy: -58.916 flat angles C4'-P-C4' energy: -71.344 flat angles P-C4'-P energy: -37.964 tors. eta vs tors. theta energy: -59.035 Dist. restrs. and SS energy: 2.898 (S_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: 350 Temperature: 1.250000 Total energy: -809.189560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.189560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.942864 (E_RNA) where: Base-Base interactions energy: -526.650 where: short stacking energy: -220.814 Base-Backbone interact. energy: -2.950 local terms energy: -280.342063 where: bonds (distance) C4'-P energy: -61.858 bonds (distance) P-C4' energy: -53.675 flat angles C4'-P-C4' energy: -67.240 flat angles P-C4'-P energy: -43.189 tors. eta vs tors. theta energy: -54.381 Dist. restrs. and SS energy: 0.753 (S_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: 350 Temperature: 1.300000 Total energy: -750.564009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.564009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.605327 (E_RNA) where: Base-Base interactions energy: -508.385 where: short stacking energy: -210.979 Base-Backbone interact. energy: -1.198 local terms energy: -242.021943 where: bonds (distance) C4'-P energy: -52.036 bonds (distance) P-C4' energy: -50.734 flat angles C4'-P-C4' energy: -52.512 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -58.658 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -705.788552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.788552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.919385 (E_RNA) where: Base-Base interactions energy: -488.716 where: short stacking energy: -203.907 Base-Backbone interact. energy: -0.206 local terms energy: -227.997674 where: bonds (distance) C4'-P energy: -47.024 bonds (distance) P-C4' energy: -65.259 flat angles C4'-P-C4' energy: -53.126 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -38.965 Dist. restrs. and SS energy: 11.131 (S_DIST_RNA) chem. 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: -1130.622405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.622405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.405533 (E_RNA) where: Base-Base interactions energy: -776.745 where: short stacking energy: -323.517 Base-Backbone interact. energy: -1.725 local terms energy: -358.935613 where: bonds (distance) C4'-P energy: -77.324 bonds (distance) P-C4' energy: -68.142 flat angles C4'-P-C4' energy: -73.583 flat angles P-C4'-P energy: -43.140 tors. eta vs tors. theta energy: -96.746 Dist. restrs. and SS energy: 6.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1095.658985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.658985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.082465 (E_RNA) where: Base-Base interactions energy: -746.772 where: short stacking energy: -326.070 Base-Backbone interact. energy: -0.369 local terms energy: -354.940656 where: bonds (distance) C4'-P energy: -64.024 bonds (distance) P-C4' energy: -63.838 flat angles C4'-P-C4' energy: -76.800 flat angles P-C4'-P energy: -47.956 tors. eta vs tors. theta energy: -102.323 Dist. restrs. and SS energy: 6.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1077.635064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.635064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.362074 (E_RNA) where: Base-Base interactions energy: -744.825 where: short stacking energy: -317.186 Base-Backbone interact. energy: -0.804 local terms energy: -337.733439 where: bonds (distance) C4'-P energy: -64.003 bonds (distance) P-C4' energy: -62.740 flat angles C4'-P-C4' energy: -66.386 flat angles P-C4'-P energy: -50.756 tors. eta vs tors. theta energy: -93.849 Dist. restrs. and SS energy: 5.727 (S_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: 351 Temperature: 1.050000 Total energy: -1018.052034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.052034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.739798 (E_RNA) where: Base-Base interactions energy: -702.222 where: short stacking energy: -318.351 Base-Backbone interact. energy: 1.687 local terms energy: -321.204444 where: bonds (distance) C4'-P energy: -59.332 bonds (distance) P-C4' energy: -58.377 flat angles C4'-P-C4' energy: -68.975 flat angles P-C4'-P energy: -43.535 tors. eta vs tors. theta energy: -90.986 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -999.438695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.438695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.440500 (E_RNA) where: Base-Base interactions energy: -700.421 where: short stacking energy: -314.853 Base-Backbone interact. energy: -0.894 local terms energy: -306.125519 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -66.167 flat angles C4'-P-C4' energy: -63.807 flat angles P-C4'-P energy: -48.601 tors. eta vs tors. theta energy: -85.273 Dist. restrs. and SS energy: 8.002 (S_DIST_RNA) chem. 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: -914.373644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.373644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.126477 (E_RNA) where: Base-Base interactions energy: -617.936 where: short stacking energy: -261.371 Base-Backbone interact. energy: -0.529 local terms energy: -302.660866 where: bonds (distance) C4'-P energy: -56.608 bonds (distance) P-C4' energy: -60.645 flat angles C4'-P-C4' energy: -68.446 flat angles P-C4'-P energy: -46.924 tors. eta vs tors. theta energy: -70.037 Dist. restrs. and SS energy: 6.753 (S_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: 351 Temperature: 1.200000 Total energy: -846.114178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.114178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.498168 (E_RNA) where: Base-Base interactions energy: -569.995 where: short stacking energy: -266.928 Base-Backbone interact. energy: -0.624 local terms energy: -275.878994 where: bonds (distance) C4'-P energy: -55.463 bonds (distance) P-C4' energy: -57.018 flat angles C4'-P-C4' energy: -63.456 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -72.136 Dist. restrs. and SS energy: 0.384 (S_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: 351 Temperature: 1.250000 Total energy: -818.588970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.588970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.734925 (E_RNA) where: Base-Base interactions energy: -537.319 where: short stacking energy: -222.434 Base-Backbone interact. energy: -0.534 local terms energy: -282.881932 where: bonds (distance) C4'-P energy: -60.302 bonds (distance) P-C4' energy: -58.082 flat angles C4'-P-C4' energy: -55.494 flat angles P-C4'-P energy: -42.663 tors. eta vs tors. theta energy: -66.341 Dist. restrs. and SS energy: 2.146 (S_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: 351 Temperature: 1.300000 Total energy: -741.214226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.214226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.874302 (E_RNA) where: Base-Base interactions energy: -508.312 where: short stacking energy: -215.275 Base-Backbone interact. energy: -0.467 local terms energy: -237.095904 where: bonds (distance) C4'-P energy: -34.914 bonds (distance) P-C4' energy: -53.526 flat angles C4'-P-C4' energy: -62.828 flat angles P-C4'-P energy: -35.759 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -720.615076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.615076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.545661 (E_RNA) where: Base-Base interactions energy: -499.482 where: short stacking energy: -202.075 Base-Backbone interact. energy: -1.882 local terms energy: -223.181796 where: bonds (distance) C4'-P energy: -50.704 bonds (distance) P-C4' energy: -49.718 flat angles C4'-P-C4' energy: -54.253 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 3.931 (S_DIST_RNA) chem. 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: -1119.937313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.937313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.800321 (E_RNA) where: Base-Base interactions energy: -787.545 where: short stacking energy: -329.879 Base-Backbone interact. energy: -2.259 local terms energy: -335.997013 where: bonds (distance) C4'-P energy: -63.131 bonds (distance) P-C4' energy: -54.344 flat angles C4'-P-C4' energy: -75.356 flat angles P-C4'-P energy: -43.894 tors. eta vs tors. theta energy: -99.273 Dist. restrs. and SS energy: 5.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1099.343650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.343650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.809914 (E_RNA) where: Base-Base interactions energy: -759.748 where: short stacking energy: -341.879 Base-Backbone interact. energy: -1.626 local terms energy: -343.436367 where: bonds (distance) C4'-P energy: -53.404 bonds (distance) P-C4' energy: -65.244 flat angles C4'-P-C4' energy: -78.107 flat angles P-C4'-P energy: -48.661 tors. eta vs tors. theta energy: -98.021 Dist. restrs. and SS energy: 5.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1041.227039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.227039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.279419 (E_RNA) where: Base-Base interactions energy: -733.474 where: short stacking energy: -323.505 Base-Backbone interact. energy: -1.159 local terms energy: -312.646790 where: bonds (distance) C4'-P energy: -50.669 bonds (distance) P-C4' energy: -50.291 flat angles C4'-P-C4' energy: -68.086 flat angles P-C4'-P energy: -54.152 tors. eta vs tors. theta energy: -89.450 Dist. restrs. and SS energy: 6.052 (S_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: 352 Temperature: 1.050000 Total energy: -981.341258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.341258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.788380 (E_RNA) where: Base-Base interactions energy: -702.981 where: short stacking energy: -290.271 Base-Backbone interact. energy: -1.647 local terms energy: -283.161315 where: bonds (distance) C4'-P energy: -52.331 bonds (distance) P-C4' energy: -45.338 flat angles C4'-P-C4' energy: -62.615 flat angles P-C4'-P energy: -41.369 tors. eta vs tors. theta energy: -81.508 Dist. restrs. and SS energy: 6.447 (S_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: 352 Temperature: 1.100000 Total energy: -991.428905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.428905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.131196 (E_RNA) where: Base-Base interactions energy: -682.929 where: short stacking energy: -295.125 Base-Backbone interact. energy: -1.195 local terms energy: -313.007351 where: bonds (distance) C4'-P energy: -59.038 bonds (distance) P-C4' energy: -53.345 flat angles C4'-P-C4' energy: -70.223 flat angles P-C4'-P energy: -47.554 tors. eta vs tors. theta energy: -82.848 Dist. restrs. and SS energy: 5.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -892.463794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.463794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.719789 (E_RNA) where: Base-Base interactions energy: -603.534 where: short stacking energy: -266.241 Base-Backbone interact. energy: 3.247 local terms energy: -298.432544 where: bonds (distance) C4'-P energy: -64.923 bonds (distance) P-C4' energy: -64.172 flat angles C4'-P-C4' energy: -63.053 flat angles P-C4'-P energy: -39.019 tors. eta vs tors. theta energy: -67.266 Dist. restrs. and SS energy: 6.256 (S_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: 352 Temperature: 1.200000 Total energy: -824.114332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.114332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.378788 (E_RNA) where: Base-Base interactions energy: -562.136 where: short stacking energy: -260.378 Base-Backbone interact. energy: 1.513 local terms energy: -264.756107 where: bonds (distance) C4'-P energy: -49.161 bonds (distance) P-C4' energy: -47.243 flat angles C4'-P-C4' energy: -68.786 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -69.381 Dist. restrs. and SS energy: 1.264 (S_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: 352 Temperature: 1.250000 Total energy: -823.972889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.972889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.426360 (E_RNA) where: Base-Base interactions energy: -552.656 where: short stacking energy: -227.173 Base-Backbone interact. energy: 1.085 local terms energy: -274.855410 where: bonds (distance) C4'-P energy: -52.299 bonds (distance) P-C4' energy: -65.132 flat angles C4'-P-C4' energy: -50.994 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -73.473 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -743.827220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.827220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.937046 (E_RNA) where: Base-Base interactions energy: -498.212 where: short stacking energy: -215.437 Base-Backbone interact. energy: -0.874 local terms energy: -250.850763 where: bonds (distance) C4'-P energy: -50.731 bonds (distance) P-C4' energy: -55.932 flat angles C4'-P-C4' energy: -58.171 flat angles P-C4'-P energy: -36.163 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 6.110 (S_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: 352 Temperature: 1.350000 Total energy: -715.677449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.677449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.707660 (E_RNA) where: Base-Base interactions energy: -466.706 where: short stacking energy: -190.621 Base-Backbone interact. energy: 0.019 local terms energy: -253.020724 where: bonds (distance) C4'-P energy: -63.833 bonds (distance) P-C4' energy: -54.721 flat angles C4'-P-C4' energy: -63.008 flat angles P-C4'-P energy: -32.082 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. 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: -1134.071408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.071408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.078589 (E_RNA) where: Base-Base interactions energy: -788.023 where: short stacking energy: -326.808 Base-Backbone interact. energy: -0.337 local terms energy: -352.718670 where: bonds (distance) C4'-P energy: -57.066 bonds (distance) P-C4' energy: -63.884 flat angles C4'-P-C4' energy: -76.283 flat angles P-C4'-P energy: -55.360 tors. eta vs tors. theta energy: -100.126 Dist. restrs. and SS energy: 7.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1105.245858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.245858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.669865 (E_RNA) where: Base-Base interactions energy: -752.564 where: short stacking energy: -318.475 Base-Backbone interact. energy: -0.763 local terms energy: -359.342754 where: bonds (distance) C4'-P energy: -64.908 bonds (distance) P-C4' energy: -68.375 flat angles C4'-P-C4' energy: -68.037 flat angles P-C4'-P energy: -58.200 tors. eta vs tors. theta energy: -99.822 Dist. restrs. and SS energy: 7.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1063.383839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.383839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.141580 (E_RNA) where: Base-Base interactions energy: -736.792 where: short stacking energy: -321.765 Base-Backbone interact. energy: -0.351 local terms energy: -331.998598 where: bonds (distance) C4'-P energy: -65.276 bonds (distance) P-C4' energy: -59.729 flat angles C4'-P-C4' energy: -65.820 flat angles P-C4'-P energy: -47.568 tors. eta vs tors. theta energy: -93.606 Dist. restrs. and SS energy: 5.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1002.687170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.687170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.329882 (E_RNA) where: Base-Base interactions energy: -687.877 where: short stacking energy: -309.192 Base-Backbone interact. energy: -0.391 local terms energy: -319.062098 where: bonds (distance) C4'-P energy: -60.051 bonds (distance) P-C4' energy: -64.424 flat angles C4'-P-C4' energy: -55.327 flat angles P-C4'-P energy: -47.545 tors. eta vs tors. theta energy: -91.715 Dist. restrs. and SS energy: 4.643 (S_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: 353 Temperature: 1.100000 Total energy: -990.573473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.573473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.653609 (E_RNA) where: Base-Base interactions energy: -692.849 where: short stacking energy: -297.468 Base-Backbone interact. energy: -1.317 local terms energy: -302.487494 where: bonds (distance) C4'-P energy: -46.004 bonds (distance) P-C4' energy: -52.434 flat angles C4'-P-C4' energy: -65.985 flat angles P-C4'-P energy: -49.701 tors. eta vs tors. theta energy: -88.364 Dist. restrs. and SS energy: 6.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -923.769831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.769831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.626811 (E_RNA) where: Base-Base interactions energy: -636.397 where: short stacking energy: -273.195 Base-Backbone interact. energy: 0.998 local terms energy: -294.227582 where: bonds (distance) C4'-P energy: -57.475 bonds (distance) P-C4' energy: -54.988 flat angles C4'-P-C4' energy: -63.691 flat angles P-C4'-P energy: -39.817 tors. eta vs tors. theta energy: -78.256 Dist. restrs. and SS energy: 5.857 (S_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: 353 Temperature: 1.200000 Total energy: -860.771273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.771273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.029079 (E_RNA) where: Base-Base interactions energy: -579.101 where: short stacking energy: -245.509 Base-Backbone interact. energy: 0.709 local terms energy: -284.637033 where: bonds (distance) C4'-P energy: -55.287 bonds (distance) P-C4' energy: -53.568 flat angles C4'-P-C4' energy: -66.588 flat angles P-C4'-P energy: -41.745 tors. eta vs tors. theta energy: -67.448 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -753.142724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.142724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.847404 (E_RNA) where: Base-Base interactions energy: -511.990 where: short stacking energy: -211.559 Base-Backbone interact. energy: 0.942 local terms energy: -246.799346 where: bonds (distance) C4'-P energy: -49.511 bonds (distance) P-C4' energy: -60.230 flat angles C4'-P-C4' energy: -62.806 flat angles P-C4'-P energy: -34.690 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 4.705 (S_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: 353 Temperature: 1.300000 Total energy: -764.381251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.381251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.511386 (E_RNA) where: Base-Base interactions energy: -529.785 where: short stacking energy: -217.797 Base-Backbone interact. energy: -0.713 local terms energy: -236.013694 where: bonds (distance) C4'-P energy: -44.161 bonds (distance) P-C4' energy: -54.866 flat angles C4'-P-C4' energy: -53.593 flat angles P-C4'-P energy: -35.425 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 2.130 (S_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: 353 Temperature: 1.350000 Total energy: -679.845312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.845312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.065532 (E_RNA) where: Base-Base interactions energy: -468.021 where: short stacking energy: -185.597 Base-Backbone interact. energy: 0.936 local terms energy: -219.980854 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -57.052 flat angles P-C4'-P energy: -34.815 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: 7.220 (S_DIST_RNA) chem. 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: -1138.799539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.799539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.378854 (E_RNA) where: Base-Base interactions energy: -794.451 where: short stacking energy: -332.510 Base-Backbone interact. energy: -1.180 local terms energy: -349.747561 where: bonds (distance) C4'-P energy: -69.440 bonds (distance) P-C4' energy: -61.283 flat angles C4'-P-C4' energy: -74.880 flat angles P-C4'-P energy: -47.016 tors. eta vs tors. theta energy: -97.128 Dist. restrs. and SS energy: 6.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1106.003304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.003304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.120582 (E_RNA) where: Base-Base interactions energy: -770.377 where: short stacking energy: -322.240 Base-Backbone interact. energy: 1.336 local terms energy: -343.079180 where: bonds (distance) C4'-P energy: -69.036 bonds (distance) P-C4' energy: -66.950 flat angles C4'-P-C4' energy: -71.761 flat angles P-C4'-P energy: -44.447 tors. eta vs tors. theta energy: -90.885 Dist. restrs. and SS energy: 6.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1048.639628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.639628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.740366 (E_RNA) where: Base-Base interactions energy: -728.792 where: short stacking energy: -296.145 Base-Backbone interact. energy: -1.173 local terms energy: -324.775737 where: bonds (distance) C4'-P energy: -59.715 bonds (distance) P-C4' energy: -54.265 flat angles C4'-P-C4' energy: -64.525 flat angles P-C4'-P energy: -59.385 tors. eta vs tors. theta energy: -86.886 Dist. restrs. and SS energy: 6.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1016.231859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.231859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.338817 (E_RNA) where: Base-Base interactions energy: -706.566 where: short stacking energy: -296.034 Base-Backbone interact. energy: -0.471 local terms energy: -315.301031 where: bonds (distance) C4'-P energy: -52.331 bonds (distance) P-C4' energy: -65.497 flat angles C4'-P-C4' energy: -70.926 flat angles P-C4'-P energy: -43.526 tors. eta vs tors. theta energy: -83.021 Dist. restrs. and SS energy: 6.107 (S_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: 354 Temperature: 1.100000 Total energy: -962.404621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.404621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.551414 (E_RNA) where: Base-Base interactions energy: -669.845 where: short stacking energy: -268.296 Base-Backbone interact. energy: 1.003 local terms energy: -301.708572 where: bonds (distance) C4'-P energy: -50.780 bonds (distance) P-C4' energy: -64.108 flat angles C4'-P-C4' energy: -65.711 flat angles P-C4'-P energy: -43.506 tors. eta vs tors. theta energy: -77.604 Dist. restrs. and SS energy: 8.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -906.618764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.618764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.613931 (E_RNA) where: Base-Base interactions energy: -620.674 where: short stacking energy: -258.805 Base-Backbone interact. energy: -0.364 local terms energy: -290.575900 where: bonds (distance) C4'-P energy: -55.383 bonds (distance) P-C4' energy: -48.498 flat angles C4'-P-C4' energy: -70.665 flat angles P-C4'-P energy: -50.626 tors. eta vs tors. theta energy: -65.404 Dist. restrs. and SS energy: 4.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -820.383205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.383205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.464319 (E_RNA) where: Base-Base interactions energy: -520.920 where: short stacking energy: -224.850 Base-Backbone interact. energy: -1.588 local terms energy: -300.956806 where: bonds (distance) C4'-P energy: -62.666 bonds (distance) P-C4' energy: -71.026 flat angles C4'-P-C4' energy: -63.959 flat angles P-C4'-P energy: -41.958 tors. eta vs tors. theta energy: -61.348 Dist. restrs. and SS energy: 3.081 (S_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: 354 Temperature: 1.250000 Total energy: -816.591488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.591488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.521287 (E_RNA) where: Base-Base interactions energy: -545.757 where: short stacking energy: -233.548 Base-Backbone interact. energy: 1.961 local terms energy: -280.725568 where: bonds (distance) C4'-P energy: -51.989 bonds (distance) P-C4' energy: -71.596 flat angles C4'-P-C4' energy: -60.637 flat angles P-C4'-P energy: -43.995 tors. eta vs tors. theta energy: -52.509 Dist. restrs. and SS energy: 7.930 (S_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: 354 Temperature: 1.300000 Total energy: -802.351169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.351169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.714346 (E_RNA) where: Base-Base interactions energy: -542.278 where: short stacking energy: -235.891 Base-Backbone interact. energy: -1.315 local terms energy: -260.121624 where: bonds (distance) C4'-P energy: -59.407 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -56.121 flat angles P-C4'-P energy: -44.149 tors. eta vs tors. theta energy: -57.287 Dist. restrs. and SS energy: 1.363 (S_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: 354 Temperature: 1.350000 Total energy: -714.731418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.731418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.491012 (E_RNA) where: Base-Base interactions energy: -472.566 where: short stacking energy: -197.897 Base-Backbone interact. energy: -1.816 local terms energy: -250.108757 where: bonds (distance) C4'-P energy: -46.493 bonds (distance) P-C4' energy: -58.348 flat angles C4'-P-C4' energy: -56.673 flat angles P-C4'-P energy: -39.889 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 9.760 (S_DIST_RNA) chem. 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: -1144.648823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.648823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.256773 (E_RNA) where: Base-Base interactions energy: -790.880 where: short stacking energy: -332.896 Base-Backbone interact. energy: -1.886 local terms energy: -357.490959 where: bonds (distance) C4'-P energy: -59.430 bonds (distance) P-C4' energy: -70.578 flat angles C4'-P-C4' energy: -74.550 flat angles P-C4'-P energy: -51.715 tors. eta vs tors. theta energy: -101.218 Dist. restrs. and SS energy: 5.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1119.311790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.311790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.732760 (E_RNA) where: Base-Base interactions energy: -763.271 where: short stacking energy: -334.138 Base-Backbone interact. energy: -0.604 local terms energy: -361.857741 where: bonds (distance) C4'-P energy: -67.693 bonds (distance) P-C4' energy: -68.807 flat angles C4'-P-C4' energy: -72.078 flat angles P-C4'-P energy: -50.840 tors. eta vs tors. theta energy: -102.440 Dist. restrs. and SS energy: 6.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1065.819350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.819350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.672936 (E_RNA) where: Base-Base interactions energy: -731.437 where: short stacking energy: -316.489 Base-Backbone interact. energy: -1.237 local terms energy: -338.999137 where: bonds (distance) C4'-P energy: -69.082 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -74.653 flat angles P-C4'-P energy: -50.301 tors. eta vs tors. theta energy: -98.504 Dist. restrs. and SS energy: 5.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1013.623831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.623831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.858457 (E_RNA) where: Base-Base interactions energy: -685.583 where: short stacking energy: -294.254 Base-Backbone interact. energy: 0.374 local terms energy: -333.649284 where: bonds (distance) C4'-P energy: -57.302 bonds (distance) P-C4' energy: -60.741 flat angles C4'-P-C4' energy: -75.835 flat angles P-C4'-P energy: -50.703 tors. eta vs tors. theta energy: -89.068 Dist. restrs. and SS energy: 5.235 (S_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: 355 Temperature: 1.100000 Total energy: -960.463293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.463293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.536909 (E_RNA) where: Base-Base interactions energy: -659.526 where: short stacking energy: -288.530 Base-Backbone interact. energy: -0.649 local terms energy: -305.361698 where: bonds (distance) C4'-P energy: -55.602 bonds (distance) P-C4' energy: -54.202 flat angles C4'-P-C4' energy: -65.166 flat angles P-C4'-P energy: -46.486 tors. eta vs tors. theta energy: -83.906 Dist. restrs. and SS energy: 5.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -915.959744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.959744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.300280 (E_RNA) where: Base-Base interactions energy: -634.530 where: short stacking energy: -278.562 Base-Backbone interact. energy: 0.221 local terms energy: -287.991104 where: bonds (distance) C4'-P energy: -46.161 bonds (distance) P-C4' energy: -59.786 flat angles C4'-P-C4' energy: -60.324 flat angles P-C4'-P energy: -41.011 tors. eta vs tors. theta energy: -80.709 Dist. restrs. and SS energy: 6.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -832.752452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.752452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.956791 (E_RNA) where: Base-Base interactions energy: -554.528 where: short stacking energy: -249.298 Base-Backbone interact. energy: -2.572 local terms energy: -277.856624 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -68.387 flat angles C4'-P-C4' energy: -64.162 flat angles P-C4'-P energy: -39.431 tors. eta vs tors. theta energy: -61.176 Dist. restrs. and SS energy: 2.204 (S_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: 355 Temperature: 1.250000 Total energy: -831.436021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.436021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.201149 (E_RNA) where: Base-Base interactions energy: -556.872 where: short stacking energy: -236.262 Base-Backbone interact. energy: 0.860 local terms energy: -277.188549 where: bonds (distance) C4'-P energy: -54.161 bonds (distance) P-C4' energy: -55.349 flat angles C4'-P-C4' energy: -55.068 flat angles P-C4'-P energy: -46.379 tors. eta vs tors. theta energy: -66.231 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -767.506036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.506036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.483717 (E_RNA) where: Base-Base interactions energy: -509.886 where: short stacking energy: -205.880 Base-Backbone interact. energy: -0.134 local terms energy: -258.464329 where: bonds (distance) C4'-P energy: -53.604 bonds (distance) P-C4' energy: -56.173 flat angles C4'-P-C4' energy: -64.530 flat angles P-C4'-P energy: -37.212 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 0.978 (S_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: 355 Temperature: 1.350000 Total energy: -717.807582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.807582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.792588 (E_RNA) where: Base-Base interactions energy: -485.770 where: short stacking energy: -204.189 Base-Backbone interact. energy: -0.326 local terms energy: -238.696711 where: bonds (distance) C4'-P energy: -60.036 bonds (distance) P-C4' energy: -47.944 flat angles C4'-P-C4' energy: -46.974 flat angles P-C4'-P energy: -33.522 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 6.985 (S_DIST_RNA) chem. 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: -1145.528035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.528035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.074407 (E_RNA) where: Base-Base interactions energy: -794.680 where: short stacking energy: -324.685 Base-Backbone interact. energy: -1.736 local terms energy: -355.658078 where: bonds (distance) C4'-P energy: -62.515 bonds (distance) P-C4' energy: -69.991 flat angles C4'-P-C4' energy: -75.862 flat angles P-C4'-P energy: -53.904 tors. eta vs tors. theta energy: -93.386 Dist. restrs. and SS energy: 6.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1097.261565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.261565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.283377 (E_RNA) where: Base-Base interactions energy: -748.150 where: short stacking energy: -339.668 Base-Backbone interact. energy: 0.475 local terms energy: -356.608973 where: bonds (distance) C4'-P energy: -59.268 bonds (distance) P-C4' energy: -61.837 flat angles C4'-P-C4' energy: -72.220 flat angles P-C4'-P energy: -60.301 tors. eta vs tors. theta energy: -102.984 Dist. restrs. and SS energy: 7.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1049.135407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.135407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.504128 (E_RNA) where: Base-Base interactions energy: -720.711 where: short stacking energy: -322.116 Base-Backbone interact. energy: -0.562 local terms energy: -334.231171 where: bonds (distance) C4'-P energy: -59.350 bonds (distance) P-C4' energy: -57.013 flat angles C4'-P-C4' energy: -68.279 flat angles P-C4'-P energy: -47.369 tors. eta vs tors. theta energy: -102.221 Dist. restrs. and SS energy: 6.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1018.963211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.963211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.598709 (E_RNA) where: Base-Base interactions energy: -725.755 where: short stacking energy: -323.892 Base-Backbone interact. energy: -0.368 local terms energy: -299.475879 where: bonds (distance) C4'-P energy: -40.192 bonds (distance) P-C4' energy: -63.147 flat angles C4'-P-C4' energy: -63.187 flat angles P-C4'-P energy: -50.673 tors. eta vs tors. theta energy: -82.278 Dist. restrs. and SS energy: 6.635 (S_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: 356 Temperature: 1.100000 Total energy: -949.974545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.974545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.534956 (E_RNA) where: Base-Base interactions energy: -655.464 where: short stacking energy: -277.191 Base-Backbone interact. energy: -2.143 local terms energy: -297.927730 where: bonds (distance) C4'-P energy: -49.695 bonds (distance) P-C4' energy: -62.354 flat angles C4'-P-C4' energy: -65.190 flat angles P-C4'-P energy: -42.635 tors. eta vs tors. theta energy: -78.053 Dist. restrs. and SS energy: 5.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -943.249574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.249574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.547167 (E_RNA) where: Base-Base interactions energy: -633.341 where: short stacking energy: -276.257 Base-Backbone interact. energy: -0.556 local terms energy: -315.650408 where: bonds (distance) C4'-P energy: -55.147 bonds (distance) P-C4' energy: -58.143 flat angles C4'-P-C4' energy: -72.606 flat angles P-C4'-P energy: -46.556 tors. eta vs tors. theta energy: -83.198 Dist. restrs. and SS energy: 6.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -845.518830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.518830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.727768 (E_RNA) where: Base-Base interactions energy: -564.492 where: short stacking energy: -237.386 Base-Backbone interact. energy: -2.457 local terms energy: -278.779237 where: bonds (distance) C4'-P energy: -46.427 bonds (distance) P-C4' energy: -58.639 flat angles C4'-P-C4' energy: -62.201 flat angles P-C4'-P energy: -42.837 tors. eta vs tors. theta energy: -68.675 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -784.336854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.336854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.783757 (E_RNA) where: Base-Base interactions energy: -532.985 where: short stacking energy: -221.045 Base-Backbone interact. energy: -1.061 local terms energy: -255.737085 where: bonds (distance) C4'-P energy: -58.843 bonds (distance) P-C4' energy: -57.727 flat angles C4'-P-C4' energy: -58.073 flat angles P-C4'-P energy: -37.516 tors. eta vs tors. theta energy: -43.578 Dist. restrs. and SS energy: 5.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -809.075569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.075569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.897300 (E_RNA) where: Base-Base interactions energy: -530.339 where: short stacking energy: -225.055 Base-Backbone interact. energy: -0.357 local terms energy: -280.201215 where: bonds (distance) C4'-P energy: -59.803 bonds (distance) P-C4' energy: -53.060 flat angles C4'-P-C4' energy: -56.676 flat angles P-C4'-P energy: -37.626 tors. eta vs tors. theta energy: -73.036 Dist. restrs. and SS energy: 1.822 (S_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: 356 Temperature: 1.350000 Total energy: -712.381851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.381851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.397490 (E_RNA) where: Base-Base interactions energy: -464.828 where: short stacking energy: -196.244 Base-Backbone interact. energy: -0.887 local terms energy: -258.682389 where: bonds (distance) C4'-P energy: -61.128 bonds (distance) P-C4' energy: -52.175 flat angles C4'-P-C4' energy: -57.684 flat angles P-C4'-P energy: -43.053 tors. eta vs tors. theta energy: -44.643 Dist. restrs. and SS energy: 12.016 (S_DIST_RNA) chem. 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: -1142.091594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.091594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.385815 (E_RNA) where: Base-Base interactions energy: -812.423 where: short stacking energy: -333.050 Base-Backbone interact. energy: -2.095 local terms energy: -333.867631 where: bonds (distance) C4'-P energy: -62.152 bonds (distance) P-C4' energy: -61.917 flat angles C4'-P-C4' energy: -77.603 flat angles P-C4'-P energy: -35.600 tors. eta vs tors. theta energy: -96.595 Dist. restrs. and SS energy: 6.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1095.621403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.621403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.251383 (E_RNA) where: Base-Base interactions energy: -751.687 where: short stacking energy: -332.278 Base-Backbone interact. energy: -0.997 local terms energy: -350.566777 where: bonds (distance) C4'-P energy: -60.440 bonds (distance) P-C4' energy: -61.753 flat angles C4'-P-C4' energy: -77.097 flat angles P-C4'-P energy: -48.198 tors. eta vs tors. theta energy: -103.078 Dist. restrs. and SS energy: 7.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1064.562159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.562159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.071306 (E_RNA) where: Base-Base interactions energy: -734.919 where: short stacking energy: -315.680 Base-Backbone interact. energy: -0.484 local terms energy: -336.667956 where: bonds (distance) C4'-P energy: -59.640 bonds (distance) P-C4' energy: -60.770 flat angles C4'-P-C4' energy: -72.435 flat angles P-C4'-P energy: -48.967 tors. eta vs tors. theta energy: -94.856 Dist. restrs. and SS energy: 7.509 (S_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: 357 Temperature: 1.050000 Total energy: -1011.029768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.029768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.881391 (E_RNA) where: Base-Base interactions energy: -694.429 where: short stacking energy: -283.027 Base-Backbone interact. energy: 0.090 local terms energy: -324.542994 where: bonds (distance) C4'-P energy: -61.470 bonds (distance) P-C4' energy: -54.519 flat angles C4'-P-C4' energy: -71.883 flat angles P-C4'-P energy: -42.463 tors. eta vs tors. theta energy: -94.207 Dist. restrs. and SS energy: 7.852 (S_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: 357 Temperature: 1.100000 Total energy: -984.729769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.729769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.187167 (E_RNA) where: Base-Base interactions energy: -683.203 where: short stacking energy: -293.832 Base-Backbone interact. energy: -1.045 local terms energy: -307.939809 where: bonds (distance) C4'-P energy: -59.376 bonds (distance) P-C4' energy: -52.781 flat angles C4'-P-C4' energy: -66.383 flat angles P-C4'-P energy: -45.213 tors. eta vs tors. theta energy: -84.187 Dist. restrs. and SS energy: 7.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -909.775441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.775441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.809347 (E_RNA) where: Base-Base interactions energy: -621.445 where: short stacking energy: -264.963 Base-Backbone interact. energy: -0.852 local terms energy: -293.513152 where: bonds (distance) C4'-P energy: -54.131 bonds (distance) P-C4' energy: -56.853 flat angles C4'-P-C4' energy: -59.958 flat angles P-C4'-P energy: -47.811 tors. eta vs tors. theta energy: -74.760 Dist. restrs. and SS energy: 6.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -861.256013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.256013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.708778 (E_RNA) where: Base-Base interactions energy: -572.989 where: short stacking energy: -237.150 Base-Backbone interact. energy: -0.398 local terms energy: -288.322139 where: bonds (distance) C4'-P energy: -57.898 bonds (distance) P-C4' energy: -57.349 flat angles C4'-P-C4' energy: -56.350 flat angles P-C4'-P energy: -44.078 tors. eta vs tors. theta energy: -72.648 Dist. restrs. and SS energy: 0.453 (S_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: 357 Temperature: 1.250000 Total energy: -822.779825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.779825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.615403 (E_RNA) where: Base-Base interactions energy: -583.584 where: short stacking energy: -247.783 Base-Backbone interact. energy: 0.729 local terms energy: -240.759983 where: bonds (distance) C4'-P energy: -48.008 bonds (distance) P-C4' energy: -51.710 flat angles C4'-P-C4' energy: -64.573 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -57.245 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -760.583054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.583054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.942183 (E_RNA) where: Base-Base interactions energy: -517.919 where: short stacking energy: -221.246 Base-Backbone interact. energy: -1.296 local terms energy: -241.727338 where: bonds (distance) C4'-P energy: -34.239 bonds (distance) P-C4' energy: -51.910 flat angles C4'-P-C4' energy: -55.708 flat angles P-C4'-P energy: -41.348 tors. eta vs tors. theta energy: -58.521 Dist. restrs. and SS energy: 0.359 (S_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: 357 Temperature: 1.350000 Total energy: -666.337755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.337755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.549982 (E_RNA) where: Base-Base interactions energy: -460.990 where: short stacking energy: -197.098 Base-Backbone interact. energy: -0.372 local terms energy: -226.187713 where: bonds (distance) C4'-P energy: -46.480 bonds (distance) P-C4' energy: -52.057 flat angles C4'-P-C4' energy: -47.750 flat angles P-C4'-P energy: -36.381 tors. eta vs tors. theta energy: -43.520 Dist. restrs. and SS energy: 21.212 (S_DIST_RNA) chem. 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: -1156.088443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.088443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.922936 (E_RNA) where: Base-Base interactions energy: -814.984 where: short stacking energy: -318.548 Base-Backbone interact. energy: -1.507 local terms energy: -347.432225 where: bonds (distance) C4'-P energy: -69.017 bonds (distance) P-C4' energy: -64.434 flat angles C4'-P-C4' energy: -71.611 flat angles P-C4'-P energy: -47.922 tors. eta vs tors. theta energy: -94.448 Dist. restrs. and SS energy: 7.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1085.436112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.436112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.535820 (E_RNA) where: Base-Base interactions energy: -746.511 where: short stacking energy: -325.452 Base-Backbone interact. energy: -1.098 local terms energy: -344.926859 where: bonds (distance) C4'-P energy: -61.439 bonds (distance) P-C4' energy: -64.957 flat angles C4'-P-C4' energy: -74.213 flat angles P-C4'-P energy: -49.754 tors. eta vs tors. theta energy: -94.564 Dist. restrs. and SS energy: 7.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1056.389430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.389430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.795810 (E_RNA) where: Base-Base interactions energy: -730.340 where: short stacking energy: -300.685 Base-Backbone interact. energy: 0.107 local terms energy: -333.562811 where: bonds (distance) C4'-P energy: -54.912 bonds (distance) P-C4' energy: -60.852 flat angles C4'-P-C4' energy: -71.578 flat angles P-C4'-P energy: -47.647 tors. eta vs tors. theta energy: -98.574 Dist. restrs. and SS energy: 7.406 (S_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: 358 Temperature: 1.050000 Total energy: -1046.445102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.445102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.393994 (E_RNA) where: Base-Base interactions energy: -703.084 where: short stacking energy: -303.713 Base-Backbone interact. energy: -1.114 local terms energy: -348.195572 where: bonds (distance) C4'-P energy: -62.980 bonds (distance) P-C4' energy: -66.501 flat angles C4'-P-C4' energy: -74.785 flat angles P-C4'-P energy: -50.127 tors. eta vs tors. theta energy: -93.803 Dist. restrs. and SS energy: 5.949 (S_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: 358 Temperature: 1.100000 Total energy: -998.570577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.570577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.769484 (E_RNA) where: Base-Base interactions energy: -677.766 where: short stacking energy: -289.232 Base-Backbone interact. energy: 1.758 local terms energy: -328.760835 where: bonds (distance) C4'-P energy: -61.997 bonds (distance) P-C4' energy: -61.527 flat angles C4'-P-C4' energy: -65.165 flat angles P-C4'-P energy: -47.920 tors. eta vs tors. theta energy: -92.152 Dist. restrs. and SS energy: 6.199 (S_DIST_RNA) chem. 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: -907.660540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.660540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.439142 (E_RNA) where: Base-Base interactions energy: -622.181 where: short stacking energy: -266.328 Base-Backbone interact. energy: -0.432 local terms energy: -289.826382 where: bonds (distance) C4'-P energy: -49.646 bonds (distance) P-C4' energy: -59.087 flat angles C4'-P-C4' energy: -58.146 flat angles P-C4'-P energy: -48.844 tors. eta vs tors. theta energy: -74.104 Dist. restrs. and SS energy: 4.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -878.427553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.427553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.876059 (E_RNA) where: Base-Base interactions energy: -596.146 where: short stacking energy: -254.739 Base-Backbone interact. energy: 1.025 local terms energy: -283.755074 where: bonds (distance) C4'-P energy: -54.630 bonds (distance) P-C4' energy: -64.068 flat angles C4'-P-C4' energy: -67.510 flat angles P-C4'-P energy: -40.480 tors. eta vs tors. theta energy: -57.067 Dist. restrs. and SS energy: 0.449 (S_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: 358 Temperature: 1.250000 Total energy: -833.463897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.463897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.682709 (E_RNA) where: Base-Base interactions energy: -558.981 where: short stacking energy: -238.322 Base-Backbone interact. energy: -1.629 local terms energy: -275.073190 where: bonds (distance) C4'-P energy: -52.238 bonds (distance) P-C4' energy: -57.823 flat angles C4'-P-C4' energy: -64.480 flat angles P-C4'-P energy: -42.026 tors. eta vs tors. theta energy: -58.506 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -774.033612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.033612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.139488 (E_RNA) where: Base-Base interactions energy: -514.870 where: short stacking energy: -228.513 Base-Backbone interact. energy: 0.298 local terms energy: -262.567619 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -61.826 flat angles C4'-P-C4' energy: -59.485 flat angles P-C4'-P energy: -41.872 tors. eta vs tors. theta energy: -62.434 Dist. restrs. and SS energy: 3.106 (S_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: 358 Temperature: 1.350000 Total energy: -730.573168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.573168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.129339 (E_RNA) where: Base-Base interactions energy: -506.758 where: short stacking energy: -208.509 Base-Backbone interact. energy: 0.957 local terms energy: -230.328503 where: bonds (distance) C4'-P energy: -48.676 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -47.545 flat angles P-C4'-P energy: -45.284 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: 5.556 (S_DIST_RNA) chem. 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: -1132.735461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.735461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.692293 (E_RNA) where: Base-Base interactions energy: -791.208 where: short stacking energy: -315.751 Base-Backbone interact. energy: -1.945 local terms energy: -345.539001 where: bonds (distance) C4'-P energy: -69.715 bonds (distance) P-C4' energy: -68.086 flat angles C4'-P-C4' energy: -71.546 flat angles P-C4'-P energy: -46.888 tors. eta vs tors. theta energy: -89.305 Dist. restrs. and SS energy: 5.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1089.273565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.273565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.952739 (E_RNA) where: Base-Base interactions energy: -750.391 where: short stacking energy: -317.937 Base-Backbone interact. energy: -4.233 local terms energy: -341.329435 where: bonds (distance) C4'-P energy: -56.631 bonds (distance) P-C4' energy: -57.493 flat angles C4'-P-C4' energy: -81.738 flat angles P-C4'-P energy: -45.099 tors. eta vs tors. theta energy: -100.367 Dist. restrs. and SS energy: 6.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1076.578995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.578995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.182214 (E_RNA) where: Base-Base interactions energy: -752.424 where: short stacking energy: -321.312 Base-Backbone interact. energy: -0.842 local terms energy: -330.915397 where: bonds (distance) C4'-P energy: -66.942 bonds (distance) P-C4' energy: -59.691 flat angles C4'-P-C4' energy: -66.160 flat angles P-C4'-P energy: -46.495 tors. eta vs tors. theta energy: -91.628 Dist. restrs. and SS energy: 7.603 (S_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: 359 Temperature: 1.050000 Total energy: -1013.292469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.292469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.989414 (E_RNA) where: Base-Base interactions energy: -697.184 where: short stacking energy: -289.660 Base-Backbone interact. energy: -0.869 local terms energy: -320.936349 where: bonds (distance) C4'-P energy: -61.596 bonds (distance) P-C4' energy: -69.864 flat angles C4'-P-C4' energy: -55.402 flat angles P-C4'-P energy: -48.178 tors. eta vs tors. theta energy: -85.896 Dist. restrs. and SS energy: 5.697 (S_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: 359 Temperature: 1.100000 Total energy: -977.037520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.037520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.400250 (E_RNA) where: Base-Base interactions energy: -683.906 where: short stacking energy: -281.992 Base-Backbone interact. energy: -1.420 local terms energy: -298.074233 where: bonds (distance) C4'-P energy: -60.467 bonds (distance) P-C4' energy: -58.595 flat angles C4'-P-C4' energy: -58.618 flat angles P-C4'-P energy: -51.192 tors. eta vs tors. theta energy: -69.202 Dist. restrs. and SS energy: 6.363 (S_DIST_RNA) chem. 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: -931.484734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.484734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.781754 (E_RNA) where: Base-Base interactions energy: -648.880 where: short stacking energy: -272.757 Base-Backbone interact. energy: -0.615 local terms energy: -288.286187 where: bonds (distance) C4'-P energy: -42.721 bonds (distance) P-C4' energy: -64.265 flat angles C4'-P-C4' energy: -67.820 flat angles P-C4'-P energy: -38.477 tors. eta vs tors. theta energy: -75.002 Dist. restrs. and SS energy: 6.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -891.180869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.180869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.837091 (E_RNA) where: Base-Base interactions energy: -616.504 where: short stacking energy: -269.417 Base-Backbone interact. energy: -2.336 local terms energy: -273.997465 where: bonds (distance) C4'-P energy: -53.494 bonds (distance) P-C4' energy: -61.971 flat angles C4'-P-C4' energy: -50.513 flat angles P-C4'-P energy: -38.760 tors. eta vs tors. theta energy: -69.260 Dist. restrs. and SS energy: 1.656 (S_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: 359 Temperature: 1.250000 Total energy: -806.989547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.989547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.833842 (E_RNA) where: Base-Base interactions energy: -558.128 where: short stacking energy: -230.473 Base-Backbone interact. energy: 1.117 local terms energy: -252.822798 where: bonds (distance) C4'-P energy: -57.162 bonds (distance) P-C4' energy: -58.137 flat angles C4'-P-C4' energy: -59.907 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -53.048 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -766.072130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.072130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.021224 (E_RNA) where: Base-Base interactions energy: -511.600 where: short stacking energy: -203.229 Base-Backbone interact. energy: -0.262 local terms energy: -255.158984 where: bonds (distance) C4'-P energy: -65.060 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -67.419 flat angles P-C4'-P energy: -33.896 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.949 (S_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: 359 Temperature: 1.350000 Total energy: -687.735017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.735017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.098622 (E_RNA) where: Base-Base interactions energy: -452.382 where: short stacking energy: -180.665 Base-Backbone interact. energy: -0.098 local terms energy: -238.618744 where: bonds (distance) C4'-P energy: -55.738 bonds (distance) P-C4' energy: -56.668 flat angles C4'-P-C4' energy: -61.523 flat angles P-C4'-P energy: -35.111 tors. eta vs tors. theta energy: -29.580 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. 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: -1152.405958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.405958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.536383 (E_RNA) where: Base-Base interactions energy: -802.032 where: short stacking energy: -332.343 Base-Backbone interact. energy: -2.433 local terms energy: -354.071872 where: bonds (distance) C4'-P energy: -69.514 bonds (distance) P-C4' energy: -54.316 flat angles C4'-P-C4' energy: -78.218 flat angles P-C4'-P energy: -52.556 tors. eta vs tors. theta energy: -99.468 Dist. restrs. and SS energy: 6.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1088.807207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.807207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.654731 (E_RNA) where: Base-Base interactions energy: -756.655 where: short stacking energy: -310.369 Base-Backbone interact. energy: 3.033 local terms energy: -340.032517 where: bonds (distance) C4'-P energy: -61.096 bonds (distance) P-C4' energy: -68.452 flat angles C4'-P-C4' energy: -69.955 flat angles P-C4'-P energy: -50.024 tors. eta vs tors. theta energy: -90.505 Dist. restrs. and SS energy: 4.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1065.918712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.918712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.470208 (E_RNA) where: Base-Base interactions energy: -727.901 where: short stacking energy: -323.914 Base-Backbone interact. energy: -0.288 local terms energy: -343.281298 where: bonds (distance) C4'-P energy: -66.879 bonds (distance) P-C4' energy: -65.688 flat angles C4'-P-C4' energy: -69.192 flat angles P-C4'-P energy: -47.956 tors. eta vs tors. theta energy: -93.567 Dist. restrs. and SS energy: 5.551 (S_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: 360 Temperature: 1.050000 Total energy: -1036.101604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.101604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.219480 (E_RNA) where: Base-Base interactions energy: -714.102 where: short stacking energy: -304.894 Base-Backbone interact. energy: -0.657 local terms energy: -326.460546 where: bonds (distance) C4'-P energy: -59.382 bonds (distance) P-C4' energy: -57.796 flat angles C4'-P-C4' energy: -64.421 flat angles P-C4'-P energy: -57.319 tors. eta vs tors. theta energy: -87.543 Dist. restrs. and SS energy: 5.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -983.308622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.308622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.606095 (E_RNA) where: Base-Base interactions energy: -697.317 where: short stacking energy: -281.526 Base-Backbone interact. energy: -1.134 local terms energy: -291.155764 where: bonds (distance) C4'-P energy: -59.422 bonds (distance) P-C4' energy: -57.032 flat angles C4'-P-C4' energy: -59.306 flat angles P-C4'-P energy: -46.680 tors. eta vs tors. theta energy: -68.716 Dist. restrs. and SS energy: 6.297 (S_DIST_RNA) chem. 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: -914.205758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.205758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.305025 (E_RNA) where: Base-Base interactions energy: -625.621 where: short stacking energy: -270.457 Base-Backbone interact. energy: -1.030 local terms energy: -292.653763 where: bonds (distance) C4'-P energy: -48.307 bonds (distance) P-C4' energy: -55.922 flat angles C4'-P-C4' energy: -72.540 flat angles P-C4'-P energy: -46.072 tors. eta vs tors. theta energy: -69.813 Dist. restrs. and SS energy: 5.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -883.853087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.853087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.547158 (E_RNA) where: Base-Base interactions energy: -620.589 where: short stacking energy: -258.320 Base-Backbone interact. energy: -1.045 local terms energy: -262.913840 where: bonds (distance) C4'-P energy: -58.929 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -59.263 flat angles P-C4'-P energy: -43.416 tors. eta vs tors. theta energy: -61.332 Dist. restrs. and SS energy: 0.694 (S_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: 360 Temperature: 1.250000 Total energy: -817.746560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.746560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.199289 (E_RNA) where: Base-Base interactions energy: -559.851 where: short stacking energy: -223.257 Base-Backbone interact. energy: -1.328 local terms energy: -257.020701 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -58.353 flat angles C4'-P-C4' energy: -49.658 flat angles P-C4'-P energy: -47.464 tors. eta vs tors. theta energy: -54.683 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -762.470849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.470849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.238575 (E_RNA) where: Base-Base interactions energy: -511.050 where: short stacking energy: -216.603 Base-Backbone interact. energy: -2.108 local terms energy: -255.080360 where: bonds (distance) C4'-P energy: -44.293 bonds (distance) P-C4' energy: -56.710 flat angles C4'-P-C4' energy: -60.637 flat angles P-C4'-P energy: -46.937 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 5.768 (S_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: 360 Temperature: 1.350000 Total energy: -714.474282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.474282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.299155 (E_RNA) where: Base-Base interactions energy: -482.893 where: short stacking energy: -201.233 Base-Backbone interact. energy: 2.050 local terms energy: -235.456699 where: bonds (distance) C4'-P energy: -59.105 bonds (distance) P-C4' energy: -51.578 flat angles C4'-P-C4' energy: -48.011 flat angles P-C4'-P energy: -32.200 tors. eta vs tors. theta energy: -44.563 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. 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: -1152.699647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.699647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.452617 (E_RNA) where: Base-Base interactions energy: -813.915 where: short stacking energy: -326.489 Base-Backbone interact. energy: -1.507 local terms energy: -343.030775 where: bonds (distance) C4'-P energy: -65.628 bonds (distance) P-C4' energy: -68.303 flat angles C4'-P-C4' energy: -70.000 flat angles P-C4'-P energy: -44.493 tors. eta vs tors. theta energy: -94.607 Dist. restrs. and SS energy: 5.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1104.494643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.494643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.220673 (E_RNA) where: Base-Base interactions energy: -747.159 where: short stacking energy: -320.143 Base-Backbone interact. energy: -2.353 local terms energy: -361.708860 where: bonds (distance) C4'-P energy: -66.350 bonds (distance) P-C4' energy: -70.920 flat angles C4'-P-C4' energy: -75.257 flat angles P-C4'-P energy: -53.975 tors. eta vs tors. theta energy: -95.206 Dist. restrs. and SS energy: 6.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1076.480657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.480657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.481273 (E_RNA) where: Base-Base interactions energy: -754.840 where: short stacking energy: -304.518 Base-Backbone interact. energy: 0.950 local terms energy: -328.591753 where: bonds (distance) C4'-P energy: -58.520 bonds (distance) P-C4' energy: -60.972 flat angles C4'-P-C4' energy: -71.281 flat angles P-C4'-P energy: -48.538 tors. eta vs tors. theta energy: -89.281 Dist. restrs. and SS energy: 6.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1002.413925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.413925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.388845 (E_RNA) where: Base-Base interactions energy: -699.521 where: short stacking energy: -300.330 Base-Backbone interact. energy: 0.673 local terms energy: -309.541294 where: bonds (distance) C4'-P energy: -59.654 bonds (distance) P-C4' energy: -51.036 flat angles C4'-P-C4' energy: -59.817 flat angles P-C4'-P energy: -49.738 tors. eta vs tors. theta energy: -89.296 Dist. restrs. and SS energy: 5.975 (S_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: 361 Temperature: 1.100000 Total energy: -1009.669489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.669489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.829409 (E_RNA) where: Base-Base interactions energy: -700.339 where: short stacking energy: -304.134 Base-Backbone interact. energy: -2.383 local terms energy: -313.108060 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -67.976 flat angles C4'-P-C4' energy: -67.701 flat angles P-C4'-P energy: -44.682 tors. eta vs tors. theta energy: -84.766 Dist. restrs. and SS energy: 6.160 (S_DIST_RNA) chem. 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: -915.194195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.194195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.049193 (E_RNA) where: Base-Base interactions energy: -640.738 where: short stacking energy: -275.020 Base-Backbone interact. energy: -1.309 local terms energy: -279.002378 where: bonds (distance) C4'-P energy: -56.751 bonds (distance) P-C4' energy: -44.755 flat angles C4'-P-C4' energy: -57.379 flat angles P-C4'-P energy: -41.412 tors. eta vs tors. theta energy: -78.705 Dist. restrs. and SS energy: 5.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -864.736496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.736496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.734682 (E_RNA) where: Base-Base interactions energy: -587.327 where: short stacking energy: -236.575 Base-Backbone interact. energy: -1.206 local terms energy: -278.202206 where: bonds (distance) C4'-P energy: -64.863 bonds (distance) P-C4' energy: -59.989 flat angles C4'-P-C4' energy: -54.576 flat angles P-C4'-P energy: -34.541 tors. eta vs tors. theta energy: -64.233 Dist. restrs. and SS energy: 1.998 (S_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: 361 Temperature: 1.250000 Total energy: -818.519157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.519157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.969106 (E_RNA) where: Base-Base interactions energy: -568.476 where: short stacking energy: -239.086 Base-Backbone interact. energy: -0.617 local terms energy: -250.876628 where: bonds (distance) C4'-P energy: -53.243 bonds (distance) P-C4' energy: -49.299 flat angles C4'-P-C4' energy: -61.428 flat angles P-C4'-P energy: -35.193 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -774.249297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.249297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.570221 (E_RNA) where: Base-Base interactions energy: -523.356 where: short stacking energy: -211.659 Base-Backbone interact. energy: -1.373 local terms energy: -255.841361 where: bonds (distance) C4'-P energy: -50.186 bonds (distance) P-C4' energy: -49.962 flat angles C4'-P-C4' energy: -59.745 flat angles P-C4'-P energy: -38.715 tors. eta vs tors. theta energy: -57.233 Dist. restrs. and SS energy: 6.321 (S_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: 361 Temperature: 1.350000 Total energy: -786.702173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.702173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.130072 (E_RNA) where: Base-Base interactions energy: -530.813 where: short stacking energy: -226.534 Base-Backbone interact. energy: 0.179 local terms energy: -258.496606 where: bonds (distance) C4'-P energy: -49.182 bonds (distance) P-C4' energy: -52.082 flat angles C4'-P-C4' energy: -66.780 flat angles P-C4'-P energy: -36.417 tors. eta vs tors. theta energy: -54.035 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1131.297108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.297108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.743455 (E_RNA) where: Base-Base interactions energy: -782.378 where: short stacking energy: -332.082 Base-Backbone interact. energy: -0.943 local terms energy: -354.422274 where: bonds (distance) C4'-P energy: -65.996 bonds (distance) P-C4' energy: -65.209 flat angles C4'-P-C4' energy: -69.542 flat angles P-C4'-P energy: -49.788 tors. eta vs tors. theta energy: -103.887 Dist. restrs. and SS energy: 6.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1150.838189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.838189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.337152 (E_RNA) where: Base-Base interactions energy: -805.969 where: short stacking energy: -312.141 Base-Backbone interact. energy: -1.471 local terms energy: -348.897221 where: bonds (distance) C4'-P energy: -60.301 bonds (distance) P-C4' energy: -64.085 flat angles C4'-P-C4' energy: -74.605 flat angles P-C4'-P energy: -57.501 tors. eta vs tors. theta energy: -92.406 Dist. restrs. and SS energy: 5.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1044.015566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.015566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.194239 (E_RNA) where: Base-Base interactions energy: -715.446 where: short stacking energy: -285.782 Base-Backbone interact. energy: 0.158 local terms energy: -335.906539 where: bonds (distance) C4'-P energy: -72.059 bonds (distance) P-C4' energy: -64.535 flat angles C4'-P-C4' energy: -75.325 flat angles P-C4'-P energy: -39.415 tors. eta vs tors. theta energy: -84.573 Dist. restrs. and SS energy: 7.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1063.130093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.130093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.263222 (E_RNA) where: Base-Base interactions energy: -732.520 where: short stacking energy: -289.858 Base-Backbone interact. energy: -0.650 local terms energy: -337.093526 where: bonds (distance) C4'-P energy: -57.471 bonds (distance) P-C4' energy: -69.323 flat angles C4'-P-C4' energy: -74.721 flat angles P-C4'-P energy: -43.089 tors. eta vs tors. theta energy: -92.490 Dist. restrs. and SS energy: 7.133 (S_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: 362 Temperature: 1.100000 Total energy: -988.549420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.549420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.573104 (E_RNA) where: Base-Base interactions energy: -684.958 where: short stacking energy: -292.415 Base-Backbone interact. energy: -1.622 local terms energy: -307.993814 where: bonds (distance) C4'-P energy: -57.681 bonds (distance) P-C4' energy: -68.367 flat angles C4'-P-C4' energy: -64.424 flat angles P-C4'-P energy: -40.095 tors. eta vs tors. theta energy: -77.428 Dist. restrs. and SS energy: 6.024 (S_DIST_RNA) chem. 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: -913.564164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.564164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.806849 (E_RNA) where: Base-Base interactions energy: -630.330 where: short stacking energy: -277.704 Base-Backbone interact. energy: -0.999 local terms energy: -289.478396 where: bonds (distance) C4'-P energy: -54.207 bonds (distance) P-C4' energy: -50.799 flat angles C4'-P-C4' energy: -65.522 flat angles P-C4'-P energy: -45.924 tors. eta vs tors. theta energy: -73.026 Dist. restrs. and SS energy: 7.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -888.776189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.776189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.008023 (E_RNA) where: Base-Base interactions energy: -607.718 where: short stacking energy: -256.517 Base-Backbone interact. energy: -0.839 local terms energy: -281.451227 where: bonds (distance) C4'-P energy: -60.179 bonds (distance) P-C4' energy: -54.541 flat angles C4'-P-C4' energy: -61.839 flat angles P-C4'-P energy: -40.651 tors. eta vs tors. theta energy: -64.241 Dist. restrs. and SS energy: 1.232 (S_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: 362 Temperature: 1.250000 Total energy: -854.822193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.822193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.448994 (E_RNA) where: Base-Base interactions energy: -580.450 where: short stacking energy: -247.240 Base-Backbone interact. energy: -0.722 local terms energy: -277.276738 where: bonds (distance) C4'-P energy: -60.549 bonds (distance) P-C4' energy: -55.495 flat angles C4'-P-C4' energy: -58.177 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -71.719 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -785.188741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.188741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.202284 (E_RNA) where: Base-Base interactions energy: -518.076 where: short stacking energy: -217.032 Base-Backbone interact. energy: -1.243 local terms energy: -266.883511 where: bonds (distance) C4'-P energy: -54.655 bonds (distance) P-C4' energy: -61.848 flat angles C4'-P-C4' energy: -63.661 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -55.988 Dist. restrs. and SS energy: 1.014 (S_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: 362 Temperature: 1.350000 Total energy: -735.652346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.652346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.299902 (E_RNA) where: Base-Base interactions energy: -513.586 where: short stacking energy: -210.684 Base-Backbone interact. energy: -1.230 local terms energy: -223.483679 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -45.113 flat angles C4'-P-C4' energy: -59.106 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1146.550991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.550991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.091589 (E_RNA) where: Base-Base interactions energy: -797.391 where: short stacking energy: -329.844 Base-Backbone interact. energy: 0.314 local terms energy: -356.014051 where: bonds (distance) C4'-P energy: -62.678 bonds (distance) P-C4' energy: -65.351 flat angles C4'-P-C4' energy: -75.102 flat angles P-C4'-P energy: -52.905 tors. eta vs tors. theta energy: -99.977 Dist. restrs. and SS energy: 6.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1129.329443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.329443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.178627 (E_RNA) where: Base-Base interactions energy: -787.187 where: short stacking energy: -329.311 Base-Backbone interact. energy: -1.700 local terms energy: -347.291560 where: bonds (distance) C4'-P energy: -63.518 bonds (distance) P-C4' energy: -70.086 flat angles C4'-P-C4' energy: -69.369 flat angles P-C4'-P energy: -47.927 tors. eta vs tors. theta energy: -96.392 Dist. restrs. and SS energy: 6.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1065.328486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.328486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.152718 (E_RNA) where: Base-Base interactions energy: -728.965 where: short stacking energy: -292.067 Base-Backbone interact. energy: -0.916 local terms energy: -341.271240 where: bonds (distance) C4'-P energy: -62.221 bonds (distance) P-C4' energy: -66.759 flat angles C4'-P-C4' energy: -75.864 flat angles P-C4'-P energy: -52.541 tors. eta vs tors. theta energy: -83.886 Dist. restrs. and SS energy: 5.824 (S_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: 363 Temperature: 1.050000 Total energy: -1040.656804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.656804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.435815 (E_RNA) where: Base-Base interactions energy: -734.820 where: short stacking energy: -325.023 Base-Backbone interact. energy: -0.181 local terms energy: -312.435555 where: bonds (distance) C4'-P energy: -56.894 bonds (distance) P-C4' energy: -48.810 flat angles C4'-P-C4' energy: -68.881 flat angles P-C4'-P energy: -37.989 tors. eta vs tors. theta energy: -99.861 Dist. restrs. and SS energy: 6.779 (S_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: 363 Temperature: 1.100000 Total energy: -967.010518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.010518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.943643 (E_RNA) where: Base-Base interactions energy: -664.004 where: short stacking energy: -284.539 Base-Backbone interact. energy: 2.032 local terms energy: -309.971343 where: bonds (distance) C4'-P energy: -61.052 bonds (distance) P-C4' energy: -58.444 flat angles C4'-P-C4' energy: -67.784 flat angles P-C4'-P energy: -40.596 tors. eta vs tors. theta energy: -82.095 Dist. restrs. and SS energy: 4.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -896.837834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.837834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.767218 (E_RNA) where: Base-Base interactions energy: -607.458 where: short stacking energy: -256.275 Base-Backbone interact. energy: 0.887 local terms energy: -291.195505 where: bonds (distance) C4'-P energy: -61.308 bonds (distance) P-C4' energy: -49.430 flat angles C4'-P-C4' energy: -71.675 flat angles P-C4'-P energy: -42.667 tors. eta vs tors. theta energy: -66.116 Dist. restrs. and SS energy: 0.929 (S_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: -908.064741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.064741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.438105 (E_RNA) where: Base-Base interactions energy: -615.416 where: short stacking energy: -275.003 Base-Backbone interact. energy: 3.611 local terms energy: -301.632752 where: bonds (distance) C4'-P energy: -56.932 bonds (distance) P-C4' energy: -54.064 flat angles C4'-P-C4' energy: -74.342 flat angles P-C4'-P energy: -37.088 tors. eta vs tors. theta energy: -79.207 Dist. restrs. and SS energy: 5.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -806.636842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.636842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.794273 (E_RNA) where: Base-Base interactions energy: -560.514 where: short stacking energy: -228.471 Base-Backbone interact. energy: 0.247 local terms energy: -248.527323 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -60.901 flat angles C4'-P-C4' energy: -55.172 flat angles P-C4'-P energy: -38.032 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -726.360569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.360569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.117413 (E_RNA) where: Base-Base interactions energy: -489.291 where: short stacking energy: -196.045 Base-Backbone interact. energy: -0.571 local terms energy: -239.254540 where: bonds (distance) C4'-P energy: -64.621 bonds (distance) P-C4' energy: -49.718 flat angles C4'-P-C4' energy: -49.097 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 2.757 (S_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: 363 Temperature: 1.350000 Total energy: -734.031018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.031018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.642126 (E_RNA) where: Base-Base interactions energy: -489.759 where: short stacking energy: -210.046 Base-Backbone interact. energy: -1.233 local terms energy: -246.649852 where: bonds (distance) C4'-P energy: -53.916 bonds (distance) P-C4' energy: -45.065 flat angles C4'-P-C4' energy: -48.674 flat angles P-C4'-P energy: -45.723 tors. eta vs tors. theta energy: -53.272 Dist. restrs. and SS energy: 3.611 (S_DIST_RNA) chem. 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: -1154.652531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.652531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.323168 (E_RNA) where: Base-Base interactions energy: -802.966 where: short stacking energy: -323.622 Base-Backbone interact. energy: -1.430 local terms energy: -355.927259 where: bonds (distance) C4'-P energy: -69.087 bonds (distance) P-C4' energy: -66.919 flat angles C4'-P-C4' energy: -72.172 flat angles P-C4'-P energy: -52.778 tors. eta vs tors. theta energy: -94.972 Dist. restrs. and SS energy: 5.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1099.239791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.239791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.313409 (E_RNA) where: Base-Base interactions energy: -762.573 where: short stacking energy: -335.708 Base-Backbone interact. energy: 1.781 local terms energy: -343.520887 where: bonds (distance) C4'-P energy: -57.885 bonds (distance) P-C4' energy: -55.890 flat angles C4'-P-C4' energy: -75.718 flat angles P-C4'-P energy: -55.275 tors. eta vs tors. theta energy: -98.753 Dist. restrs. and SS energy: 5.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1057.343443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.343443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.664596 (E_RNA) where: Base-Base interactions energy: -755.289 where: short stacking energy: -306.566 Base-Backbone interact. energy: 0.340 local terms energy: -308.715620 where: bonds (distance) C4'-P energy: -57.442 bonds (distance) P-C4' energy: -56.255 flat angles C4'-P-C4' energy: -67.599 flat angles P-C4'-P energy: -43.087 tors. eta vs tors. theta energy: -84.333 Dist. restrs. and SS energy: 6.321 (S_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: 364 Temperature: 1.050000 Total energy: -1053.981538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.981538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.164236 (E_RNA) where: Base-Base interactions energy: -738.021 where: short stacking energy: -303.277 Base-Backbone interact. energy: 0.107 local terms energy: -322.250665 where: bonds (distance) C4'-P energy: -56.821 bonds (distance) P-C4' energy: -64.054 flat angles C4'-P-C4' energy: -63.422 flat angles P-C4'-P energy: -45.121 tors. eta vs tors. theta energy: -92.832 Dist. restrs. and SS energy: 6.183 (S_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: 364 Temperature: 1.100000 Total energy: -947.311696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.311696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.639842 (E_RNA) where: Base-Base interactions energy: -641.313 where: short stacking energy: -275.056 Base-Backbone interact. energy: -1.183 local terms energy: -310.143715 where: bonds (distance) C4'-P energy: -57.879 bonds (distance) P-C4' energy: -57.573 flat angles C4'-P-C4' energy: -68.285 flat angles P-C4'-P energy: -48.028 tors. eta vs tors. theta energy: -78.379 Dist. restrs. and SS energy: 5.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -915.138991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.138991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.430828 (E_RNA) where: Base-Base interactions energy: -626.681 where: short stacking energy: -256.817 Base-Backbone interact. energy: -2.395 local terms energy: -286.354814 where: bonds (distance) C4'-P energy: -56.503 bonds (distance) P-C4' energy: -58.124 flat angles C4'-P-C4' energy: -64.143 flat angles P-C4'-P energy: -41.472 tors. eta vs tors. theta energy: -66.113 Dist. restrs. and SS energy: 0.292 (S_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: 364 Temperature: 1.200000 Total energy: -892.454725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.454725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.877300 (E_RNA) where: Base-Base interactions energy: -595.972 where: short stacking energy: -246.488 Base-Backbone interact. energy: -0.150 local terms energy: -303.754860 where: bonds (distance) C4'-P energy: -60.386 bonds (distance) P-C4' energy: -61.018 flat angles C4'-P-C4' energy: -68.279 flat angles P-C4'-P energy: -44.057 tors. eta vs tors. theta energy: -70.015 Dist. restrs. and SS energy: 7.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -800.010100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.010100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.060382 (E_RNA) where: Base-Base interactions energy: -538.570 where: short stacking energy: -223.532 Base-Backbone interact. energy: -0.137 local terms energy: -262.353553 where: bonds (distance) C4'-P energy: -58.607 bonds (distance) P-C4' energy: -57.889 flat angles C4'-P-C4' energy: -59.788 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -55.631 Dist. restrs. and SS energy: 1.050 (S_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: 364 Temperature: 1.300000 Total energy: -798.837478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.837478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.448085 (E_RNA) where: Base-Base interactions energy: -534.284 where: short stacking energy: -208.408 Base-Backbone interact. energy: 0.144 local terms energy: -265.307811 where: bonds (distance) C4'-P energy: -59.343 bonds (distance) P-C4' energy: -52.422 flat angles C4'-P-C4' energy: -61.551 flat angles P-C4'-P energy: -38.155 tors. eta vs tors. theta energy: -53.837 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -741.960931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.960931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.217353 (E_RNA) where: Base-Base interactions energy: -499.112 where: short stacking energy: -189.528 Base-Backbone interact. energy: 0.771 local terms energy: -247.876722 where: bonds (distance) C4'-P energy: -63.573 bonds (distance) P-C4' energy: -54.744 flat angles C4'-P-C4' energy: -56.427 flat angles P-C4'-P energy: -31.973 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 4.256 (S_DIST_RNA) chem. 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: -1135.938147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.938147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.813479 (E_RNA) where: Base-Base interactions energy: -815.083 where: short stacking energy: -324.287 Base-Backbone interact. energy: -1.652 local terms energy: -325.078218 where: bonds (distance) C4'-P energy: -62.506 bonds (distance) P-C4' energy: -49.177 flat angles C4'-P-C4' energy: -72.491 flat angles P-C4'-P energy: -51.479 tors. eta vs tors. theta energy: -89.424 Dist. restrs. and SS energy: 5.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1100.993719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.993719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.567975 (E_RNA) where: Base-Base interactions energy: -753.253 where: short stacking energy: -317.517 Base-Backbone interact. energy: -0.565 local terms energy: -353.749577 where: bonds (distance) C4'-P energy: -58.642 bonds (distance) P-C4' energy: -69.322 flat angles C4'-P-C4' energy: -76.120 flat angles P-C4'-P energy: -49.579 tors. eta vs tors. theta energy: -100.086 Dist. restrs. and SS energy: 6.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1067.616736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.616736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.756702 (E_RNA) where: Base-Base interactions energy: -738.696 where: short stacking energy: -315.799 Base-Backbone interact. energy: 0.026 local terms energy: -335.086351 where: bonds (distance) C4'-P energy: -60.888 bonds (distance) P-C4' energy: -63.480 flat angles C4'-P-C4' energy: -70.595 flat angles P-C4'-P energy: -46.120 tors. eta vs tors. theta energy: -94.003 Dist. restrs. and SS energy: 6.140 (S_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: 365 Temperature: 1.050000 Total energy: -1061.875716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.875716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.371342 (E_RNA) where: Base-Base interactions energy: -739.130 where: short stacking energy: -301.078 Base-Backbone interact. energy: -1.525 local terms energy: -326.715857 where: bonds (distance) C4'-P energy: -54.476 bonds (distance) P-C4' energy: -62.165 flat angles C4'-P-C4' energy: -73.363 flat angles P-C4'-P energy: -49.605 tors. eta vs tors. theta energy: -87.108 Dist. restrs. and SS energy: 5.496 (S_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: 365 Temperature: 1.100000 Total energy: -940.598521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.598521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.671337 (E_RNA) where: Base-Base interactions energy: -661.347 where: short stacking energy: -289.171 Base-Backbone interact. energy: 0.424 local terms energy: -286.748866 where: bonds (distance) C4'-P energy: -54.764 bonds (distance) P-C4' energy: -38.243 flat angles C4'-P-C4' energy: -67.421 flat angles P-C4'-P energy: -49.789 tors. eta vs tors. theta energy: -76.531 Dist. restrs. and SS energy: 7.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -934.350477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.350477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.177915 (E_RNA) where: Base-Base interactions energy: -638.181 where: short stacking energy: -273.704 Base-Backbone interact. energy: -1.358 local terms energy: -300.638106 where: bonds (distance) C4'-P energy: -58.206 bonds (distance) P-C4' energy: -54.430 flat angles C4'-P-C4' energy: -67.930 flat angles P-C4'-P energy: -42.270 tors. eta vs tors. theta energy: -77.803 Dist. restrs. and SS energy: 5.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -899.399346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.399346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.103111 (E_RNA) where: Base-Base interactions energy: -609.086 where: short stacking energy: -267.816 Base-Backbone interact. energy: 2.284 local terms energy: -296.301589 where: bonds (distance) C4'-P energy: -48.637 bonds (distance) P-C4' energy: -62.957 flat angles C4'-P-C4' energy: -67.955 flat angles P-C4'-P energy: -43.708 tors. eta vs tors. theta energy: -73.044 Dist. restrs. and SS energy: 3.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -805.536169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.536169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.851226 (E_RNA) where: Base-Base interactions energy: -545.424 where: short stacking energy: -230.587 Base-Backbone interact. energy: -0.073 local terms energy: -264.354651 where: bonds (distance) C4'-P energy: -55.636 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -64.498 flat angles P-C4'-P energy: -42.951 tors. eta vs tors. theta energy: -58.984 Dist. restrs. and SS energy: 4.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -774.254495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.254495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.994499 (E_RNA) where: Base-Base interactions energy: -542.091 where: short stacking energy: -218.820 Base-Backbone interact. energy: -1.177 local terms energy: -232.726715 where: bonds (distance) C4'-P energy: -54.832 bonds (distance) P-C4' energy: -44.892 flat angles C4'-P-C4' energy: -53.581 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -54.389 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -743.889464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.889464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.172762 (E_RNA) where: Base-Base interactions energy: -510.938 where: short stacking energy: -211.753 Base-Backbone interact. energy: -0.137 local terms energy: -239.097305 where: bonds (distance) C4'-P energy: -43.098 bonds (distance) P-C4' energy: -53.769 flat angles C4'-P-C4' energy: -51.420 flat angles P-C4'-P energy: -40.114 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 6.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1136.567478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.567478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.957100 (E_RNA) where: Base-Base interactions energy: -802.090 where: short stacking energy: -311.464 Base-Backbone interact. energy: -0.173 local terms energy: -339.694428 where: bonds (distance) C4'-P energy: -68.740 bonds (distance) P-C4' energy: -62.061 flat angles C4'-P-C4' energy: -69.514 flat angles P-C4'-P energy: -50.821 tors. eta vs tors. theta energy: -88.557 Dist. restrs. and SS energy: 5.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1096.021193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.021193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.683626 (E_RNA) where: Base-Base interactions energy: -758.449 where: short stacking energy: -331.890 Base-Backbone interact. energy: -0.700 local terms energy: -343.534453 where: bonds (distance) C4'-P energy: -64.707 bonds (distance) P-C4' energy: -59.225 flat angles C4'-P-C4' energy: -70.383 flat angles P-C4'-P energy: -50.316 tors. eta vs tors. theta energy: -98.903 Dist. restrs. and SS energy: 6.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1072.888867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.888867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.574972 (E_RNA) where: Base-Base interactions energy: -768.923 where: short stacking energy: -313.990 Base-Backbone interact. energy: -1.338 local terms energy: -309.313422 where: bonds (distance) C4'-P energy: -57.378 bonds (distance) P-C4' energy: -51.198 flat angles C4'-P-C4' energy: -61.040 flat angles P-C4'-P energy: -49.024 tors. eta vs tors. theta energy: -90.673 Dist. restrs. and SS energy: 6.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1071.261600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.261600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.030353 (E_RNA) where: Base-Base interactions energy: -753.734 where: short stacking energy: -312.552 Base-Backbone interact. energy: 0.344 local terms energy: -323.640673 where: bonds (distance) C4'-P energy: -56.909 bonds (distance) P-C4' energy: -56.343 flat angles C4'-P-C4' energy: -77.752 flat angles P-C4'-P energy: -48.148 tors. eta vs tors. theta energy: -84.488 Dist. restrs. and SS energy: 5.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -928.641451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.641451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.530039 (E_RNA) where: Base-Base interactions energy: -636.432 where: short stacking energy: -266.473 Base-Backbone interact. energy: 0.476 local terms energy: -299.574055 where: bonds (distance) C4'-P energy: -52.458 bonds (distance) P-C4' energy: -62.107 flat angles C4'-P-C4' energy: -64.332 flat angles P-C4'-P energy: -43.998 tors. eta vs tors. theta energy: -76.679 Dist. restrs. and SS energy: 6.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -922.158036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.158036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.317775 (E_RNA) where: Base-Base interactions energy: -635.224 where: short stacking energy: -283.524 Base-Backbone interact. energy: -0.055 local terms energy: -294.038995 where: bonds (distance) C4'-P energy: -46.530 bonds (distance) P-C4' energy: -62.128 flat angles C4'-P-C4' energy: -59.826 flat angles P-C4'-P energy: -37.084 tors. eta vs tors. theta energy: -88.471 Dist. restrs. and SS energy: 7.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -916.812219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.812219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.566671 (E_RNA) where: Base-Base interactions energy: -630.915 where: short stacking energy: -275.970 Base-Backbone interact. energy: 2.075 local terms energy: -288.726784 where: bonds (distance) C4'-P energy: -54.772 bonds (distance) P-C4' energy: -59.220 flat angles C4'-P-C4' energy: -58.382 flat angles P-C4'-P energy: -45.294 tors. eta vs tors. theta energy: -71.059 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -825.975598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.975598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.491625 (E_RNA) where: Base-Base interactions energy: -556.383 where: short stacking energy: -234.818 Base-Backbone interact. energy: -0.482 local terms energy: -270.626990 where: bonds (distance) C4'-P energy: -47.819 bonds (distance) P-C4' energy: -60.904 flat angles C4'-P-C4' energy: -64.629 flat angles P-C4'-P energy: -41.374 tors. eta vs tors. theta energy: -55.902 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -740.890758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.890758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.756687 (E_RNA) where: Base-Base interactions energy: -497.188 where: short stacking energy: -201.601 Base-Backbone interact. energy: -0.895 local terms energy: -243.672962 where: bonds (distance) C4'-P energy: -50.634 bonds (distance) P-C4' energy: -53.195 flat angles C4'-P-C4' energy: -59.286 flat angles P-C4'-P energy: -35.250 tors. eta vs tors. theta energy: -45.308 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -703.142222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.142222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.500256 (E_RNA) where: Base-Base interactions energy: -456.214 where: short stacking energy: -193.087 Base-Backbone interact. energy: -0.311 local terms energy: -250.975385 where: bonds (distance) C4'-P energy: -59.818 bonds (distance) P-C4' energy: -60.938 flat angles C4'-P-C4' energy: -58.160 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 4.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1129.983554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.983554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.910101 (E_RNA) where: Base-Base interactions energy: -799.351 where: short stacking energy: -333.414 Base-Backbone interact. energy: -1.335 local terms energy: -335.224192 where: bonds (distance) C4'-P energy: -63.541 bonds (distance) P-C4' energy: -50.159 flat angles C4'-P-C4' energy: -76.266 flat angles P-C4'-P energy: -52.272 tors. eta vs tors. theta energy: -92.985 Dist. restrs. and SS energy: 5.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1106.134814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.134814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.547309 (E_RNA) where: Base-Base interactions energy: -786.017 where: short stacking energy: -312.358 Base-Backbone interact. energy: -0.928 local terms energy: -325.601807 where: bonds (distance) C4'-P energy: -54.994 bonds (distance) P-C4' energy: -60.241 flat angles C4'-P-C4' energy: -73.516 flat angles P-C4'-P energy: -50.259 tors. eta vs tors. theta energy: -86.592 Dist. restrs. and SS energy: 6.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1098.666288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.666288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.141378 (E_RNA) where: Base-Base interactions energy: -765.030 where: short stacking energy: -330.220 Base-Backbone interact. energy: 0.551 local terms energy: -339.661806 where: bonds (distance) C4'-P energy: -62.850 bonds (distance) P-C4' energy: -60.894 flat angles C4'-P-C4' energy: -74.500 flat angles P-C4'-P energy: -47.119 tors. eta vs tors. theta energy: -94.299 Dist. restrs. and SS energy: 5.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1026.500915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.500915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.735991 (E_RNA) where: Base-Base interactions energy: -702.695 where: short stacking energy: -297.580 Base-Backbone interact. energy: -1.513 local terms energy: -329.528573 where: bonds (distance) C4'-P energy: -54.800 bonds (distance) P-C4' energy: -63.698 flat angles C4'-P-C4' energy: -75.738 flat angles P-C4'-P energy: -47.925 tors. eta vs tors. theta energy: -87.367 Dist. restrs. and SS energy: 7.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -967.387603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.387603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.781745 (E_RNA) where: Base-Base interactions energy: -663.956 where: short stacking energy: -287.391 Base-Backbone interact. energy: 0.362 local terms energy: -310.187764 where: bonds (distance) C4'-P energy: -57.876 bonds (distance) P-C4' energy: -56.534 flat angles C4'-P-C4' energy: -69.418 flat angles P-C4'-P energy: -49.347 tors. eta vs tors. theta energy: -77.013 Dist. restrs. and SS energy: 6.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -911.894321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.894321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.181830 (E_RNA) where: Base-Base interactions energy: -621.071 where: short stacking energy: -275.003 Base-Backbone interact. energy: -2.099 local terms energy: -295.012567 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -58.478 flat angles C4'-P-C4' energy: -67.152 flat angles P-C4'-P energy: -43.228 tors. eta vs tors. theta energy: -83.202 Dist. restrs. and SS energy: 6.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -873.794579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.794579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.724627 (E_RNA) where: Base-Base interactions energy: -595.872 where: short stacking energy: -237.020 Base-Backbone interact. energy: -0.129 local terms energy: -280.723244 where: bonds (distance) C4'-P energy: -56.216 bonds (distance) P-C4' energy: -55.825 flat angles C4'-P-C4' energy: -70.205 flat angles P-C4'-P energy: -43.485 tors. eta vs tors. theta energy: -54.992 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -846.177826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.177826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.354853 (E_RNA) where: Base-Base interactions energy: -559.281 where: short stacking energy: -244.292 Base-Backbone interact. energy: -0.427 local terms energy: -290.646385 where: bonds (distance) C4'-P energy: -54.797 bonds (distance) P-C4' energy: -58.619 flat angles C4'-P-C4' energy: -59.324 flat angles P-C4'-P energy: -42.309 tors. eta vs tors. theta energy: -75.598 Dist. restrs. and SS energy: 4.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -759.410884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.410884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.270146 (E_RNA) where: Base-Base interactions energy: -538.791 where: short stacking energy: -226.260 Base-Backbone interact. energy: -0.400 local terms energy: -221.078616 where: bonds (distance) C4'-P energy: -34.235 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -73.563 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -45.567 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -704.167390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.167390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.936014 (E_RNA) where: Base-Base interactions energy: -492.013 where: short stacking energy: -194.290 Base-Backbone interact. energy: -1.434 local terms energy: -220.489716 where: bonds (distance) C4'-P energy: -48.574 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -50.353 flat angles P-C4'-P energy: -38.231 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 9.769 (S_DIST_RNA) chem. 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: -1126.199338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.199338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.081597 (E_RNA) where: Base-Base interactions energy: -773.629 where: short stacking energy: -325.236 Base-Backbone interact. energy: 0.218 local terms energy: -358.671093 where: bonds (distance) C4'-P energy: -60.223 bonds (distance) P-C4' energy: -72.383 flat angles C4'-P-C4' energy: -75.870 flat angles P-C4'-P energy: -52.154 tors. eta vs tors. theta energy: -98.041 Dist. restrs. and SS energy: 5.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1109.065541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.065541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.831711 (E_RNA) where: Base-Base interactions energy: -772.718 where: short stacking energy: -325.232 Base-Backbone interact. energy: -0.711 local terms energy: -342.402409 where: bonds (distance) C4'-P energy: -55.417 bonds (distance) P-C4' energy: -66.493 flat angles C4'-P-C4' energy: -79.386 flat angles P-C4'-P energy: -48.807 tors. eta vs tors. theta energy: -92.299 Dist. restrs. and SS energy: 6.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1067.218178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.218178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.488095 (E_RNA) where: Base-Base interactions energy: -734.984 where: short stacking energy: -302.614 Base-Backbone interact. energy: -1.334 local terms energy: -338.170329 where: bonds (distance) C4'-P energy: -61.775 bonds (distance) P-C4' energy: -61.057 flat angles C4'-P-C4' energy: -70.343 flat angles P-C4'-P energy: -48.013 tors. eta vs tors. theta energy: -96.981 Dist. restrs. and SS energy: 7.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1025.148553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.148553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.555788 (E_RNA) where: Base-Base interactions energy: -702.412 where: short stacking energy: -296.497 Base-Backbone interact. energy: 0.476 local terms energy: -329.620246 where: bonds (distance) C4'-P energy: -57.365 bonds (distance) P-C4' energy: -60.570 flat angles C4'-P-C4' energy: -75.139 flat angles P-C4'-P energy: -54.925 tors. eta vs tors. theta energy: -81.622 Dist. restrs. and SS energy: 6.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -963.768400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.768400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.899631 (E_RNA) where: Base-Base interactions energy: -654.133 where: short stacking energy: -298.238 Base-Backbone interact. energy: -0.743 local terms energy: -315.022959 where: bonds (distance) C4'-P energy: -60.328 bonds (distance) P-C4' energy: -63.073 flat angles C4'-P-C4' energy: -63.241 flat angles P-C4'-P energy: -42.678 tors. eta vs tors. theta energy: -85.702 Dist. restrs. and SS energy: 6.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -951.582717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.582717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.446618 (E_RNA) where: Base-Base interactions energy: -640.538 where: short stacking energy: -280.372 Base-Backbone interact. energy: -0.750 local terms energy: -318.157765 where: bonds (distance) C4'-P energy: -57.947 bonds (distance) P-C4' energy: -61.830 flat angles C4'-P-C4' energy: -68.975 flat angles P-C4'-P energy: -47.550 tors. eta vs tors. theta energy: -81.857 Dist. restrs. and SS energy: 7.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -868.137630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.137630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.114228 (E_RNA) where: Base-Base interactions energy: -593.605 where: short stacking energy: -233.038 Base-Backbone interact. energy: -0.754 local terms energy: -278.754634 where: bonds (distance) C4'-P energy: -55.818 bonds (distance) P-C4' energy: -57.525 flat angles C4'-P-C4' energy: -60.887 flat angles P-C4'-P energy: -43.290 tors. eta vs tors. theta energy: -61.235 Dist. restrs. and SS energy: 4.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -802.361976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.361976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.506825 (E_RNA) where: Base-Base interactions energy: -553.714 where: short stacking energy: -219.905 Base-Backbone interact. energy: -2.592 local terms energy: -247.200662 where: bonds (distance) C4'-P energy: -35.470 bonds (distance) P-C4' energy: -58.875 flat angles C4'-P-C4' energy: -55.308 flat angles P-C4'-P energy: -38.458 tors. eta vs tors. theta energy: -59.089 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -726.566979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.566979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.904706 (E_RNA) where: Base-Base interactions energy: -507.657 where: short stacking energy: -213.432 Base-Backbone interact. energy: 3.782 local terms energy: -226.029545 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -58.211 flat angles P-C4'-P energy: -32.637 tors. eta vs tors. theta energy: -53.800 Dist. restrs. and SS energy: 3.338 (S_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: 368 Temperature: 1.350000 Total energy: -732.175656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.175656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.418874 (E_RNA) where: Base-Base interactions energy: -513.679 where: short stacking energy: -215.197 Base-Backbone interact. energy: 0.296 local terms energy: -223.036387 where: bonds (distance) C4'-P energy: -42.924 bonds (distance) P-C4' energy: -58.348 flat angles C4'-P-C4' energy: -43.658 flat angles P-C4'-P energy: -34.306 tors. eta vs tors. theta energy: -43.800 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. 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: -1124.889701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.889701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.147312 (E_RNA) where: Base-Base interactions energy: -791.822 where: short stacking energy: -323.790 Base-Backbone interact. energy: -1.342 local terms energy: -337.982905 where: bonds (distance) C4'-P energy: -62.141 bonds (distance) P-C4' energy: -67.919 flat angles C4'-P-C4' energy: -67.304 flat angles P-C4'-P energy: -48.329 tors. eta vs tors. theta energy: -92.289 Dist. restrs. and SS energy: 6.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1113.046889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.046889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.602524 (E_RNA) where: Base-Base interactions energy: -770.683 where: short stacking energy: -323.635 Base-Backbone interact. energy: -0.376 local terms energy: -347.543585 where: bonds (distance) C4'-P energy: -56.491 bonds (distance) P-C4' energy: -69.022 flat angles C4'-P-C4' energy: -65.864 flat angles P-C4'-P energy: -52.164 tors. eta vs tors. theta energy: -104.003 Dist. restrs. and SS energy: 5.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1074.983252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.983252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.891757 (E_RNA) where: Base-Base interactions energy: -755.117 where: short stacking energy: -310.280 Base-Backbone interact. energy: -0.232 local terms energy: -326.542898 where: bonds (distance) C4'-P energy: -53.656 bonds (distance) P-C4' energy: -62.113 flat angles C4'-P-C4' energy: -68.220 flat angles P-C4'-P energy: -50.792 tors. eta vs tors. theta energy: -91.762 Dist. restrs. and SS energy: 6.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1031.751596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.751596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.557999 (E_RNA) where: Base-Base interactions energy: -743.770 where: short stacking energy: -302.570 Base-Backbone interact. energy: -0.908 local terms energy: -293.879956 where: bonds (distance) C4'-P energy: -41.827 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -75.454 flat angles P-C4'-P energy: -50.638 tors. eta vs tors. theta energy: -79.338 Dist. restrs. and SS energy: 6.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -948.249474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.249474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.616014 (E_RNA) where: Base-Base interactions energy: -647.993 where: short stacking energy: -262.438 Base-Backbone interact. energy: 2.745 local terms energy: -310.367982 where: bonds (distance) C4'-P energy: -55.593 bonds (distance) P-C4' energy: -70.040 flat angles C4'-P-C4' energy: -62.651 flat angles P-C4'-P energy: -43.499 tors. eta vs tors. theta energy: -78.585 Dist. restrs. and SS energy: 7.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -938.405349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.405349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.560924 (E_RNA) where: Base-Base interactions energy: -642.742 where: short stacking energy: -289.307 Base-Backbone interact. energy: -0.682 local terms energy: -302.137126 where: bonds (distance) C4'-P energy: -60.023 bonds (distance) P-C4' energy: -45.053 flat angles C4'-P-C4' energy: -60.053 flat angles P-C4'-P energy: -51.951 tors. eta vs tors. theta energy: -85.056 Dist. restrs. and SS energy: 7.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -903.594141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.594141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.755027 (E_RNA) where: Base-Base interactions energy: -623.317 where: short stacking energy: -255.332 Base-Backbone interact. energy: -1.066 local terms energy: -279.371847 where: bonds (distance) C4'-P energy: -48.953 bonds (distance) P-C4' energy: -60.634 flat angles C4'-P-C4' energy: -56.779 flat angles P-C4'-P energy: -39.776 tors. eta vs tors. theta energy: -73.230 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -794.527125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.527125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.785858 (E_RNA) where: Base-Base interactions energy: -539.456 where: short stacking energy: -212.137 Base-Backbone interact. energy: 1.057 local terms energy: -258.387251 where: bonds (distance) C4'-P energy: -50.758 bonds (distance) P-C4' energy: -52.251 flat angles C4'-P-C4' energy: -53.996 flat angles P-C4'-P energy: -47.023 tors. eta vs tors. theta energy: -54.359 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -716.264352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.264352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.962589 (E_RNA) where: Base-Base interactions energy: -499.457 where: short stacking energy: -188.869 Base-Backbone interact. energy: 2.133 local terms energy: -222.638812 where: bonds (distance) C4'-P energy: -57.229 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -48.660 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -41.482 Dist. restrs. and SS energy: 3.698 (S_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: 369 Temperature: 1.350000 Total energy: -744.450462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.450462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.153820 (E_RNA) where: Base-Base interactions energy: -499.897 where: short stacking energy: -199.732 Base-Backbone interact. energy: 0.667 local terms energy: -245.923997 where: bonds (distance) C4'-P energy: -53.847 bonds (distance) P-C4' energy: -50.531 flat angles C4'-P-C4' energy: -52.337 flat angles P-C4'-P energy: -40.915 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. 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: -1140.109183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.109183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.145982 (E_RNA) where: Base-Base interactions energy: -802.093 where: short stacking energy: -343.369 Base-Backbone interact. energy: -1.202 local terms energy: -342.850450 where: bonds (distance) C4'-P energy: -57.560 bonds (distance) P-C4' energy: -68.918 flat angles C4'-P-C4' energy: -73.363 flat angles P-C4'-P energy: -44.656 tors. eta vs tors. theta energy: -98.353 Dist. restrs. and SS energy: 6.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1102.736429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.736429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.171473 (E_RNA) where: Base-Base interactions energy: -777.846 where: short stacking energy: -331.080 Base-Backbone interact. energy: -1.050 local terms energy: -330.275520 where: bonds (distance) C4'-P energy: -57.210 bonds (distance) P-C4' energy: -63.907 flat angles C4'-P-C4' energy: -67.814 flat angles P-C4'-P energy: -47.675 tors. eta vs tors. theta energy: -93.670 Dist. restrs. and SS energy: 6.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1067.783331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.783331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.034320 (E_RNA) where: Base-Base interactions energy: -752.458 where: short stacking energy: -301.148 Base-Backbone interact. energy: -2.193 local terms energy: -320.383819 where: bonds (distance) C4'-P energy: -58.688 bonds (distance) P-C4' energy: -66.010 flat angles C4'-P-C4' energy: -63.495 flat angles P-C4'-P energy: -42.118 tors. eta vs tors. theta energy: -90.073 Dist. restrs. and SS energy: 7.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1028.673272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.673272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.764376 (E_RNA) where: Base-Base interactions energy: -726.751 where: short stacking energy: -289.772 Base-Backbone interact. energy: -1.737 local terms energy: -308.276298 where: bonds (distance) C4'-P energy: -56.100 bonds (distance) P-C4' energy: -56.918 flat angles C4'-P-C4' energy: -74.717 flat angles P-C4'-P energy: -42.977 tors. eta vs tors. theta energy: -77.565 Dist. restrs. and SS energy: 8.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -985.592197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.592197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.639000 (E_RNA) where: Base-Base interactions energy: -680.300 where: short stacking energy: -293.544 Base-Backbone interact. energy: -2.337 local terms energy: -311.002060 where: bonds (distance) C4'-P energy: -49.543 bonds (distance) P-C4' energy: -70.789 flat angles C4'-P-C4' energy: -60.818 flat angles P-C4'-P energy: -47.211 tors. eta vs tors. theta energy: -82.641 Dist. restrs. and SS energy: 8.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -908.760622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.760622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.091181 (E_RNA) where: Base-Base interactions energy: -604.588 where: short stacking energy: -257.592 Base-Backbone interact. energy: -0.327 local terms energy: -310.176389 where: bonds (distance) C4'-P energy: -63.002 bonds (distance) P-C4' energy: -60.621 flat angles C4'-P-C4' energy: -69.300 flat angles P-C4'-P energy: -43.013 tors. eta vs tors. theta energy: -74.241 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -893.020110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.020110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.401707 (E_RNA) where: Base-Base interactions energy: -588.244 where: short stacking energy: -245.721 Base-Backbone interact. energy: 0.848 local terms energy: -306.006198 where: bonds (distance) C4'-P energy: -52.439 bonds (distance) P-C4' energy: -64.022 flat angles C4'-P-C4' energy: -64.488 flat angles P-C4'-P energy: -52.237 tors. eta vs tors. theta energy: -72.820 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -818.284994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.284994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.512817 (E_RNA) where: Base-Base interactions energy: -542.868 where: short stacking energy: -228.159 Base-Backbone interact. energy: -1.416 local terms energy: -276.228472 where: bonds (distance) C4'-P energy: -62.741 bonds (distance) P-C4' energy: -49.919 flat angles C4'-P-C4' energy: -59.332 flat angles P-C4'-P energy: -41.452 tors. eta vs tors. theta energy: -62.784 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -759.663790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.663790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.851902 (E_RNA) where: Base-Base interactions energy: -524.066 where: short stacking energy: -214.806 Base-Backbone interact. energy: 6.113 local terms energy: -248.899347 where: bonds (distance) C4'-P energy: -57.236 bonds (distance) P-C4' energy: -51.089 flat angles C4'-P-C4' energy: -54.886 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -55.688 Dist. restrs. and SS energy: 7.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -698.355588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.355588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.084087 (E_RNA) where: Base-Base interactions energy: -465.714 where: short stacking energy: -200.853 Base-Backbone interact. energy: 3.115 local terms energy: -247.484747 where: bonds (distance) C4'-P energy: -57.602 bonds (distance) P-C4' energy: -61.172 flat angles C4'-P-C4' energy: -56.041 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: 11.728 (S_DIST_RNA) chem. 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: -1152.360744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.360744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.478028 (E_RNA) where: Base-Base interactions energy: -794.659 where: short stacking energy: -334.888 Base-Backbone interact. energy: -0.513 local terms energy: -362.306165 where: bonds (distance) C4'-P energy: -62.716 bonds (distance) P-C4' energy: -68.951 flat angles C4'-P-C4' energy: -78.982 flat angles P-C4'-P energy: -52.614 tors. eta vs tors. theta energy: -99.042 Dist. restrs. and SS energy: 5.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1091.247401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.247401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.717280 (E_RNA) where: Base-Base interactions energy: -765.892 where: short stacking energy: -321.046 Base-Backbone interact. energy: -0.059 local terms energy: -330.766667 where: bonds (distance) C4'-P energy: -61.513 bonds (distance) P-C4' energy: -54.445 flat angles C4'-P-C4' energy: -74.247 flat angles P-C4'-P energy: -45.016 tors. eta vs tors. theta energy: -95.545 Dist. restrs. and SS energy: 5.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1089.491245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.491245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.575645 (E_RNA) where: Base-Base interactions energy: -753.548 where: short stacking energy: -313.675 Base-Backbone interact. energy: -1.345 local terms energy: -342.682472 where: bonds (distance) C4'-P energy: -58.695 bonds (distance) P-C4' energy: -65.972 flat angles C4'-P-C4' energy: -69.951 flat angles P-C4'-P energy: -49.508 tors. eta vs tors. theta energy: -98.556 Dist. restrs. and SS energy: 8.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1029.972354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.972354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.685079 (E_RNA) where: Base-Base interactions energy: -730.485 where: short stacking energy: -295.484 Base-Backbone interact. energy: 0.410 local terms energy: -306.610438 where: bonds (distance) C4'-P energy: -51.988 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -73.031 flat angles P-C4'-P energy: -50.230 tors. eta vs tors. theta energy: -83.985 Dist. restrs. and SS energy: 6.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -954.628745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.628745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.097892 (E_RNA) where: Base-Base interactions energy: -655.331 where: short stacking energy: -289.132 Base-Backbone interact. energy: -0.209 local terms energy: -305.557391 where: bonds (distance) C4'-P energy: -63.162 bonds (distance) P-C4' energy: -52.041 flat angles C4'-P-C4' energy: -61.473 flat angles P-C4'-P energy: -41.112 tors. eta vs tors. theta energy: -87.770 Dist. restrs. and SS energy: 6.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -912.466095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.466095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.234670 (E_RNA) where: Base-Base interactions energy: -613.555 where: short stacking energy: -276.554 Base-Backbone interact. energy: -1.048 local terms energy: -298.632082 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -53.892 flat angles C4'-P-C4' energy: -72.322 flat angles P-C4'-P energy: -52.475 tors. eta vs tors. theta energy: -75.933 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -873.121855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.121855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.132044 (E_RNA) where: Base-Base interactions energy: -607.505 where: short stacking energy: -241.493 Base-Backbone interact. energy: -0.227 local terms energy: -273.400717 where: bonds (distance) C4'-P energy: -52.969 bonds (distance) P-C4' energy: -51.410 flat angles C4'-P-C4' energy: -65.000 flat angles P-C4'-P energy: -42.901 tors. eta vs tors. theta energy: -61.120 Dist. restrs. and SS energy: 8.010 (S_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: 371 Temperature: 1.250000 Total energy: -823.142871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.142871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.807753 (E_RNA) where: Base-Base interactions energy: -571.720 where: short stacking energy: -239.175 Base-Backbone interact. energy: -1.038 local terms energy: -251.050337 where: bonds (distance) C4'-P energy: -56.713 bonds (distance) P-C4' energy: -58.128 flat angles C4'-P-C4' energy: -58.273 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -56.407 Dist. restrs. and SS energy: 0.665 (S_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: 371 Temperature: 1.300000 Total energy: -758.560206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.560206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.523131 (E_RNA) where: Base-Base interactions energy: -504.885 where: short stacking energy: -218.471 Base-Backbone interact. energy: -1.248 local terms energy: -259.390435 where: bonds (distance) C4'-P energy: -52.830 bonds (distance) P-C4' energy: -51.746 flat angles C4'-P-C4' energy: -58.920 flat angles P-C4'-P energy: -36.174 tors. eta vs tors. theta energy: -59.721 Dist. restrs. and SS energy: 6.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -704.896927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.896927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.281887 (E_RNA) where: Base-Base interactions energy: -460.857 where: short stacking energy: -192.549 Base-Backbone interact. energy: -1.431 local terms energy: -247.993213 where: bonds (distance) C4'-P energy: -56.247 bonds (distance) P-C4' energy: -57.471 flat angles C4'-P-C4' energy: -63.754 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 5.385 (S_DIST_RNA) chem. 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: -1129.632330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.632330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.696649 (E_RNA) where: Base-Base interactions energy: -792.705 where: short stacking energy: -321.812 Base-Backbone interact. energy: -1.511 local terms energy: -341.480237 where: bonds (distance) C4'-P energy: -62.066 bonds (distance) P-C4' energy: -57.243 flat angles C4'-P-C4' energy: -65.187 flat angles P-C4'-P energy: -57.036 tors. eta vs tors. theta energy: -99.949 Dist. restrs. and SS energy: 6.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1089.405048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.405048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.462912 (E_RNA) where: Base-Base interactions energy: -765.004 where: short stacking energy: -309.752 Base-Backbone interact. energy: -0.433 local terms energy: -330.026006 where: bonds (distance) C4'-P energy: -55.781 bonds (distance) P-C4' energy: -61.329 flat angles C4'-P-C4' energy: -71.681 flat angles P-C4'-P energy: -46.549 tors. eta vs tors. theta energy: -94.686 Dist. restrs. and SS energy: 6.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1055.048524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.048524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.934302 (E_RNA) where: Base-Base interactions energy: -744.027 where: short stacking energy: -307.289 Base-Backbone interact. energy: -0.887 local terms energy: -318.020279 where: bonds (distance) C4'-P energy: -55.126 bonds (distance) P-C4' energy: -61.232 flat angles C4'-P-C4' energy: -64.437 flat angles P-C4'-P energy: -48.837 tors. eta vs tors. theta energy: -88.389 Dist. restrs. and SS energy: 7.886 (S_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: 372 Temperature: 1.050000 Total energy: -1050.982251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.982251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.832546 (E_RNA) where: Base-Base interactions energy: -723.681 where: short stacking energy: -303.131 Base-Backbone interact. energy: -1.218 local terms energy: -331.933646 where: bonds (distance) C4'-P energy: -57.126 bonds (distance) P-C4' energy: -54.523 flat angles C4'-P-C4' energy: -76.715 flat angles P-C4'-P energy: -47.593 tors. eta vs tors. theta energy: -95.976 Dist. restrs. and SS energy: 5.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -953.540218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.540218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.477515 (E_RNA) where: Base-Base interactions energy: -649.265 where: short stacking energy: -283.621 Base-Backbone interact. energy: 1.293 local terms energy: -312.506119 where: bonds (distance) C4'-P energy: -51.182 bonds (distance) P-C4' energy: -58.239 flat angles C4'-P-C4' energy: -71.432 flat angles P-C4'-P energy: -51.820 tors. eta vs tors. theta energy: -79.833 Dist. restrs. and SS energy: 6.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -901.978944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.978944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.251284 (E_RNA) where: Base-Base interactions energy: -613.904 where: short stacking energy: -243.242 Base-Backbone interact. energy: -1.393 local terms energy: -286.954301 where: bonds (distance) C4'-P energy: -59.275 bonds (distance) P-C4' energy: -56.689 flat angles C4'-P-C4' energy: -64.352 flat angles P-C4'-P energy: -40.533 tors. eta vs tors. theta energy: -66.106 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -878.318176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.318176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.154438 (E_RNA) where: Base-Base interactions energy: -599.501 where: short stacking energy: -231.766 Base-Backbone interact. energy: 1.024 local terms energy: -285.678125 where: bonds (distance) C4'-P energy: -57.397 bonds (distance) P-C4' energy: -53.379 flat angles C4'-P-C4' energy: -67.318 flat angles P-C4'-P energy: -39.849 tors. eta vs tors. theta energy: -67.735 Dist. restrs. and SS energy: 5.836 (S_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: 372 Temperature: 1.250000 Total energy: -783.698948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.698948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.412665 (E_RNA) where: Base-Base interactions energy: -530.605 where: short stacking energy: -222.133 Base-Backbone interact. energy: -2.189 local terms energy: -251.617875 where: bonds (distance) C4'-P energy: -53.712 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -60.330 flat angles P-C4'-P energy: -42.748 tors. eta vs tors. theta energy: -55.968 Dist. restrs. and SS energy: 0.714 (S_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: 372 Temperature: 1.300000 Total energy: -749.209957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.209957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.106991 (E_RNA) where: Base-Base interactions energy: -515.114 where: short stacking energy: -237.408 Base-Backbone interact. energy: -0.228 local terms energy: -240.764677 where: bonds (distance) C4'-P energy: -60.203 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -49.236 flat angles P-C4'-P energy: -39.460 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 6.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -714.887065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.887065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.815912 (E_RNA) where: Base-Base interactions energy: -495.436 where: short stacking energy: -213.460 Base-Backbone interact. energy: 1.701 local terms energy: -227.080197 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -54.052 flat angles C4'-P-C4' energy: -48.570 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 5.929 (S_DIST_RNA) chem. 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: -1143.805719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.805719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.527132 (E_RNA) where: Base-Base interactions energy: -802.481 where: short stacking energy: -330.232 Base-Backbone interact. energy: -2.963 local terms energy: -345.083722 where: bonds (distance) C4'-P energy: -59.501 bonds (distance) P-C4' energy: -63.517 flat angles C4'-P-C4' energy: -74.954 flat angles P-C4'-P energy: -48.054 tors. eta vs tors. theta energy: -99.058 Dist. restrs. and SS energy: 6.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1102.106396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.106396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.242421 (E_RNA) where: Base-Base interactions energy: -770.803 where: short stacking energy: -317.132 Base-Backbone interact. energy: -0.874 local terms energy: -335.565044 where: bonds (distance) C4'-P energy: -67.811 bonds (distance) P-C4' energy: -59.505 flat angles C4'-P-C4' energy: -68.619 flat angles P-C4'-P energy: -49.957 tors. eta vs tors. theta energy: -89.672 Dist. restrs. and SS energy: 5.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1042.005014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.005014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.743084 (E_RNA) where: Base-Base interactions energy: -717.259 where: short stacking energy: -293.539 Base-Backbone interact. energy: -1.739 local terms energy: -330.745153 where: bonds (distance) C4'-P energy: -63.809 bonds (distance) P-C4' energy: -57.568 flat angles C4'-P-C4' energy: -80.376 flat angles P-C4'-P energy: -51.094 tors. eta vs tors. theta energy: -77.900 Dist. restrs. and SS energy: 7.738 (S_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: 373 Temperature: 1.050000 Total energy: -1029.644503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.644503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.854858 (E_RNA) where: Base-Base interactions energy: -711.244 where: short stacking energy: -303.702 Base-Backbone interact. energy: -0.109 local terms energy: -326.502104 where: bonds (distance) C4'-P energy: -62.985 bonds (distance) P-C4' energy: -52.319 flat angles C4'-P-C4' energy: -69.736 flat angles P-C4'-P energy: -47.207 tors. eta vs tors. theta energy: -94.255 Dist. restrs. and SS energy: 8.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -938.733765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.733765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.399451 (E_RNA) where: Base-Base interactions energy: -642.866 where: short stacking energy: -276.915 Base-Backbone interact. energy: -0.094 local terms energy: -302.439611 where: bonds (distance) C4'-P energy: -48.938 bonds (distance) P-C4' energy: -61.997 flat angles C4'-P-C4' energy: -60.371 flat angles P-C4'-P energy: -50.185 tors. eta vs tors. theta energy: -80.948 Dist. restrs. and SS energy: 6.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -917.099526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.099526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.390408 (E_RNA) where: Base-Base interactions energy: -623.770 where: short stacking energy: -256.310 Base-Backbone interact. energy: 0.355 local terms energy: -293.975861 where: bonds (distance) C4'-P energy: -57.720 bonds (distance) P-C4' energy: -55.538 flat angles C4'-P-C4' energy: -62.786 flat angles P-C4'-P energy: -45.150 tors. eta vs tors. theta energy: -72.781 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -908.521261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.521261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.722009 (E_RNA) where: Base-Base interactions energy: -618.209 where: short stacking energy: -254.777 Base-Backbone interact. energy: -1.213 local terms energy: -295.299738 where: bonds (distance) C4'-P energy: -49.935 bonds (distance) P-C4' energy: -61.354 flat angles C4'-P-C4' energy: -68.113 flat angles P-C4'-P energy: -47.495 tors. eta vs tors. theta energy: -68.404 Dist. restrs. and SS energy: 6.201 (S_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: 373 Temperature: 1.250000 Total energy: -748.497867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.497867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.366283 (E_RNA) where: Base-Base interactions energy: -506.322 where: short stacking energy: -211.622 Base-Backbone interact. energy: 0.705 local terms energy: -247.748685 where: bonds (distance) C4'-P energy: -53.243 bonds (distance) P-C4' energy: -60.024 flat angles C4'-P-C4' energy: -51.472 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 4.868 (S_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: 373 Temperature: 1.300000 Total energy: -779.151459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.151459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.580958 (E_RNA) where: Base-Base interactions energy: -533.531 where: short stacking energy: -219.836 Base-Backbone interact. energy: -1.503 local terms energy: -249.546147 where: bonds (distance) C4'-P energy: -58.001 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -66.945 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -44.056 Dist. restrs. and SS energy: 5.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -686.493227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.493227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.440912 (E_RNA) where: Base-Base interactions energy: -471.137 where: short stacking energy: -197.753 Base-Backbone interact. energy: -1.157 local terms energy: -224.146921 where: bonds (distance) C4'-P energy: -48.497 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -57.001 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -41.838 Dist. restrs. and SS energy: 9.948 (S_DIST_RNA) chem. 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: -1137.668465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.668465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.095889 (E_RNA) where: Base-Base interactions energy: -798.797 where: short stacking energy: -321.498 Base-Backbone interact. energy: -0.237 local terms energy: -345.061740 where: bonds (distance) C4'-P energy: -65.360 bonds (distance) P-C4' energy: -58.883 flat angles C4'-P-C4' energy: -69.347 flat angles P-C4'-P energy: -54.419 tors. eta vs tors. theta energy: -97.054 Dist. restrs. and SS energy: 6.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1086.978253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.978253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.204968 (E_RNA) where: Base-Base interactions energy: -778.654 where: short stacking energy: -329.192 Base-Backbone interact. energy: -1.053 local terms energy: -313.498199 where: bonds (distance) C4'-P energy: -61.018 bonds (distance) P-C4' energy: -56.548 flat angles C4'-P-C4' energy: -67.539 flat angles P-C4'-P energy: -40.204 tors. eta vs tors. theta energy: -88.190 Dist. restrs. and SS energy: 6.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1056.123800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.123800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.400210 (E_RNA) where: Base-Base interactions energy: -735.871 where: short stacking energy: -298.038 Base-Backbone interact. energy: -0.422 local terms energy: -326.107945 where: bonds (distance) C4'-P energy: -62.288 bonds (distance) P-C4' energy: -58.766 flat angles C4'-P-C4' energy: -69.444 flat angles P-C4'-P energy: -51.710 tors. eta vs tors. theta energy: -83.900 Dist. restrs. and SS energy: 6.276 (S_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: 374 Temperature: 1.050000 Total energy: -1016.977624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.977624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.704434 (E_RNA) where: Base-Base interactions energy: -686.187 where: short stacking energy: -301.146 Base-Backbone interact. energy: -0.539 local terms energy: -335.979027 where: bonds (distance) C4'-P energy: -63.921 bonds (distance) P-C4' energy: -57.744 flat angles C4'-P-C4' energy: -72.924 flat angles P-C4'-P energy: -54.741 tors. eta vs tors. theta energy: -86.649 Dist. restrs. and SS energy: 5.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -966.263848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.263848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.780822 (E_RNA) where: Base-Base interactions energy: -652.914 where: short stacking energy: -271.288 Base-Backbone interact. energy: -1.313 local terms energy: -312.553954 where: bonds (distance) C4'-P energy: -60.504 bonds (distance) P-C4' energy: -59.016 flat angles C4'-P-C4' energy: -66.507 flat angles P-C4'-P energy: -39.640 tors. eta vs tors. theta energy: -86.887 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -922.102803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.102803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.142937 (E_RNA) where: Base-Base interactions energy: -617.301 where: short stacking energy: -268.415 Base-Backbone interact. energy: -0.704 local terms energy: -310.138391 where: bonds (distance) C4'-P energy: -63.799 bonds (distance) P-C4' energy: -61.657 flat angles C4'-P-C4' energy: -64.160 flat angles P-C4'-P energy: -45.060 tors. eta vs tors. theta energy: -75.462 Dist. restrs. and SS energy: 6.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -922.473376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.473376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.549901 (E_RNA) where: Base-Base interactions energy: -639.787 where: short stacking energy: -279.233 Base-Backbone interact. energy: -0.914 local terms energy: -289.848341 where: bonds (distance) C4'-P energy: -50.665 bonds (distance) P-C4' energy: -51.983 flat angles C4'-P-C4' energy: -67.380 flat angles P-C4'-P energy: -45.181 tors. eta vs tors. theta energy: -74.640 Dist. restrs. and SS energy: 8.077 (S_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: 374 Temperature: 1.250000 Total energy: -747.344141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.344141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.435619 (E_RNA) where: Base-Base interactions energy: -490.911 where: short stacking energy: -225.318 Base-Backbone interact. energy: -1.447 local terms energy: -260.078241 where: bonds (distance) C4'-P energy: -67.877 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -56.482 flat angles P-C4'-P energy: -42.345 tors. eta vs tors. theta energy: -52.438 Dist. restrs. and SS energy: 5.091 (S_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: 374 Temperature: 1.300000 Total energy: -720.376998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.376998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.666059 (E_RNA) where: Base-Base interactions energy: -497.141 where: short stacking energy: -207.079 Base-Backbone interact. energy: 1.419 local terms energy: -228.944462 where: bonds (distance) C4'-P energy: -55.667 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -45.557 flat angles P-C4'-P energy: -41.980 tors. eta vs tors. theta energy: -41.464 Dist. restrs. and SS energy: 4.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -728.744931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.744931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.118123 (E_RNA) where: Base-Base interactions energy: -490.553 where: short stacking energy: -210.523 Base-Backbone interact. energy: -1.042 local terms energy: -241.523954 where: bonds (distance) C4'-P energy: -57.369 bonds (distance) P-C4' energy: -59.084 flat angles C4'-P-C4' energy: -53.220 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 4.373 (S_DIST_RNA) chem. 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: -1130.092832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.092832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.163084 (E_RNA) where: Base-Base interactions energy: -796.598 where: short stacking energy: -309.662 Base-Backbone interact. energy: -2.536 local terms energy: -337.029015 where: bonds (distance) C4'-P energy: -63.025 bonds (distance) P-C4' energy: -67.826 flat angles C4'-P-C4' energy: -75.433 flat angles P-C4'-P energy: -44.449 tors. eta vs tors. theta energy: -86.296 Dist. restrs. and SS energy: 6.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1132.058190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.058190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.923130 (E_RNA) where: Base-Base interactions energy: -785.929 where: short stacking energy: -326.857 Base-Backbone interact. energy: -0.780 local terms energy: -351.214203 where: bonds (distance) C4'-P energy: -68.525 bonds (distance) P-C4' energy: -57.584 flat angles C4'-P-C4' energy: -74.339 flat angles P-C4'-P energy: -55.207 tors. eta vs tors. theta energy: -95.559 Dist. restrs. and SS energy: 5.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1068.048282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.048282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.409154 (E_RNA) where: Base-Base interactions energy: -749.280 where: short stacking energy: -293.034 Base-Backbone interact. energy: -1.910 local terms energy: -324.219661 where: bonds (distance) C4'-P energy: -63.180 bonds (distance) P-C4' energy: -58.768 flat angles C4'-P-C4' energy: -63.113 flat angles P-C4'-P energy: -51.340 tors. eta vs tors. theta energy: -87.819 Dist. restrs. and SS energy: 7.361 (S_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: 375 Temperature: 1.050000 Total energy: -1044.841466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.841466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.158232 (E_RNA) where: Base-Base interactions energy: -724.272 where: short stacking energy: -302.926 Base-Backbone interact. energy: -0.978 local terms energy: -325.908490 where: bonds (distance) C4'-P energy: -59.705 bonds (distance) P-C4' energy: -51.957 flat angles C4'-P-C4' energy: -67.420 flat angles P-C4'-P energy: -54.697 tors. eta vs tors. theta energy: -92.129 Dist. restrs. and SS energy: 6.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -929.999571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.999571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.173875 (E_RNA) where: Base-Base interactions energy: -626.660 where: short stacking energy: -254.938 Base-Backbone interact. energy: -1.000 local terms energy: -302.514366 where: bonds (distance) C4'-P energy: -57.772 bonds (distance) P-C4' energy: -71.321 flat angles C4'-P-C4' energy: -59.776 flat angles P-C4'-P energy: -43.139 tors. eta vs tors. theta energy: -70.507 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -926.609599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.609599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.267116 (E_RNA) where: Base-Base interactions energy: -666.461 where: short stacking energy: -265.132 Base-Backbone interact. energy: -0.593 local terms energy: -267.213048 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -55.249 flat angles C4'-P-C4' energy: -67.961 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -75.730 Dist. restrs. and SS energy: 7.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -888.877549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.877549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.532085 (E_RNA) where: Base-Base interactions energy: -615.439 where: short stacking energy: -261.626 Base-Backbone interact. energy: 1.248 local terms energy: -281.341377 where: bonds (distance) C4'-P energy: -42.932 bonds (distance) P-C4' energy: -63.330 flat angles C4'-P-C4' energy: -59.691 flat angles P-C4'-P energy: -46.448 tors. eta vs tors. theta energy: -68.940 Dist. restrs. and SS energy: 6.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -734.897142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.897142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.680738 (E_RNA) where: Base-Base interactions energy: -503.687 where: short stacking energy: -208.285 Base-Backbone interact. energy: 1.216 local terms energy: -241.209219 where: bonds (distance) C4'-P energy: -48.291 bonds (distance) P-C4' energy: -50.120 flat angles C4'-P-C4' energy: -62.262 flat angles P-C4'-P energy: -39.522 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: 8.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -752.705286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.705286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.710662 (E_RNA) where: Base-Base interactions energy: -519.344 where: short stacking energy: -201.680 Base-Backbone interact. energy: -0.002 local terms energy: -237.364445 where: bonds (distance) C4'-P energy: -56.908 bonds (distance) P-C4' energy: -51.562 flat angles C4'-P-C4' energy: -58.294 flat angles P-C4'-P energy: -34.879 tors. eta vs tors. theta energy: -35.722 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -718.491592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.491592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.094745 (E_RNA) where: Base-Base interactions energy: -478.419 where: short stacking energy: -187.030 Base-Backbone interact. energy: 3.018 local terms energy: -248.694227 where: bonds (distance) C4'-P energy: -50.134 bonds (distance) P-C4' energy: -58.025 flat angles C4'-P-C4' energy: -55.723 flat angles P-C4'-P energy: -37.251 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: 5.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1143.008879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.008879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.706722 (E_RNA) where: Base-Base interactions energy: -783.594 where: short stacking energy: -317.927 Base-Backbone interact. energy: -1.905 local terms energy: -363.207874 where: bonds (distance) C4'-P energy: -71.614 bonds (distance) P-C4' energy: -62.550 flat angles C4'-P-C4' energy: -76.944 flat angles P-C4'-P energy: -59.888 tors. eta vs tors. theta energy: -92.212 Dist. restrs. and SS energy: 5.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1132.305859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.305859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.307017 (E_RNA) where: Base-Base interactions energy: -787.391 where: short stacking energy: -323.788 Base-Backbone interact. energy: -1.515 local terms energy: -349.401039 where: bonds (distance) C4'-P energy: -65.296 bonds (distance) P-C4' energy: -66.180 flat angles C4'-P-C4' energy: -71.234 flat angles P-C4'-P energy: -50.964 tors. eta vs tors. theta energy: -95.727 Dist. restrs. and SS energy: 6.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1057.777769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.777769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.591541 (E_RNA) where: Base-Base interactions energy: -741.090 where: short stacking energy: -315.883 Base-Backbone interact. energy: -1.900 local terms energy: -320.601387 where: bonds (distance) C4'-P energy: -66.195 bonds (distance) P-C4' energy: -59.546 flat angles C4'-P-C4' energy: -63.219 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -96.141 Dist. restrs. and SS energy: 5.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1034.180654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.180654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.273736 (E_RNA) where: Base-Base interactions energy: -708.658 where: short stacking energy: -285.945 Base-Backbone interact. energy: 0.489 local terms energy: -332.104761 where: bonds (distance) C4'-P energy: -65.381 bonds (distance) P-C4' energy: -55.103 flat angles C4'-P-C4' energy: -72.805 flat angles P-C4'-P energy: -48.473 tors. eta vs tors. theta energy: -90.343 Dist. restrs. and SS energy: 6.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -996.390779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.390779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.639941 (E_RNA) where: Base-Base interactions energy: -668.685 where: short stacking energy: -288.944 Base-Backbone interact. energy: -2.540 local terms energy: -330.414725 where: bonds (distance) C4'-P energy: -57.245 bonds (distance) P-C4' energy: -70.359 flat angles C4'-P-C4' energy: -60.792 flat angles P-C4'-P energy: -50.365 tors. eta vs tors. theta energy: -91.654 Dist. restrs. and SS energy: 5.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -896.849469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.849469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.264923 (E_RNA) where: Base-Base interactions energy: -593.673 where: short stacking energy: -245.524 Base-Backbone interact. energy: -1.005 local terms energy: -302.587200 where: bonds (distance) C4'-P energy: -60.664 bonds (distance) P-C4' energy: -61.364 flat angles C4'-P-C4' energy: -74.000 flat angles P-C4'-P energy: -35.451 tors. eta vs tors. theta energy: -71.107 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -908.881532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.881532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.146066 (E_RNA) where: Base-Base interactions energy: -626.809 where: short stacking energy: -265.888 Base-Backbone interact. energy: -0.517 local terms energy: -287.819372 where: bonds (distance) C4'-P energy: -56.954 bonds (distance) P-C4' energy: -55.510 flat angles C4'-P-C4' energy: -64.496 flat angles P-C4'-P energy: -40.685 tors. eta vs tors. theta energy: -70.175 Dist. restrs. and SS energy: 6.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -786.828542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.828542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.609125 (E_RNA) where: Base-Base interactions energy: -524.143 where: short stacking energy: -226.297 Base-Backbone interact. energy: 0.258 local terms energy: -264.723948 where: bonds (distance) C4'-P energy: -50.298 bonds (distance) P-C4' energy: -66.042 flat angles C4'-P-C4' energy: -53.667 flat angles P-C4'-P energy: -39.832 tors. eta vs tors. theta energy: -54.884 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -744.858481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.858481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.731930 (E_RNA) where: Base-Base interactions energy: -490.458 where: short stacking energy: -209.055 Base-Backbone interact. energy: -0.999 local terms energy: -255.274935 where: bonds (distance) C4'-P energy: -63.021 bonds (distance) P-C4' energy: -65.574 flat angles C4'-P-C4' energy: -55.044 flat angles P-C4'-P energy: -32.699 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -682.200390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.200390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.030683 (E_RNA) where: Base-Base interactions energy: -453.707 where: short stacking energy: -171.494 Base-Backbone interact. energy: -1.851 local terms energy: -234.472535 where: bonds (distance) C4'-P energy: -58.068 bonds (distance) P-C4' energy: -55.567 flat angles C4'-P-C4' energy: -51.909 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -40.026 Dist. restrs. and SS energy: 7.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1131.644603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.644603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.331830 (E_RNA) where: Base-Base interactions energy: -784.431 where: short stacking energy: -326.514 Base-Backbone interact. energy: -0.600 local terms energy: -352.300768 where: bonds (distance) C4'-P energy: -64.566 bonds (distance) P-C4' energy: -61.641 flat angles C4'-P-C4' energy: -72.732 flat angles P-C4'-P energy: -59.324 tors. eta vs tors. theta energy: -94.038 Dist. restrs. and SS energy: 5.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1115.766795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.766795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.722642 (E_RNA) where: Base-Base interactions energy: -770.503 where: short stacking energy: -313.827 Base-Backbone interact. energy: -0.804 local terms energy: -350.416096 where: bonds (distance) C4'-P energy: -69.457 bonds (distance) P-C4' energy: -58.531 flat angles C4'-P-C4' energy: -72.920 flat angles P-C4'-P energy: -53.410 tors. eta vs tors. theta energy: -96.098 Dist. restrs. and SS energy: 5.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1062.579219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.579219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.087976 (E_RNA) where: Base-Base interactions energy: -731.972 where: short stacking energy: -315.037 Base-Backbone interact. energy: 0.191 local terms energy: -335.307545 where: bonds (distance) C4'-P energy: -54.333 bonds (distance) P-C4' energy: -59.236 flat angles C4'-P-C4' energy: -70.694 flat angles P-C4'-P energy: -53.230 tors. eta vs tors. theta energy: -97.814 Dist. restrs. and SS energy: 4.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1017.742813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.742813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.425305 (E_RNA) where: Base-Base interactions energy: -701.483 where: short stacking energy: -310.689 Base-Backbone interact. energy: -0.580 local terms energy: -322.362494 where: bonds (distance) C4'-P energy: -63.795 bonds (distance) P-C4' energy: -64.869 flat angles C4'-P-C4' energy: -69.216 flat angles P-C4'-P energy: -38.418 tors. eta vs tors. theta energy: -86.064 Dist. restrs. and SS energy: 6.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -968.520775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.520775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.133378 (E_RNA) where: Base-Base interactions energy: -679.390 where: short stacking energy: -279.156 Base-Backbone interact. energy: -1.748 local terms energy: -294.996282 where: bonds (distance) C4'-P energy: -50.108 bonds (distance) P-C4' energy: -63.095 flat angles C4'-P-C4' energy: -59.341 flat angles P-C4'-P energy: -41.979 tors. eta vs tors. theta energy: -80.473 Dist. restrs. and SS energy: 7.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -942.350508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.350508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.248242 (E_RNA) where: Base-Base interactions energy: -642.858 where: short stacking energy: -270.698 Base-Backbone interact. energy: -0.840 local terms energy: -305.549678 where: bonds (distance) C4'-P energy: -51.679 bonds (distance) P-C4' energy: -64.532 flat angles C4'-P-C4' energy: -69.135 flat angles P-C4'-P energy: -42.990 tors. eta vs tors. theta energy: -77.215 Dist. restrs. and SS energy: 6.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -870.052168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.052168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.025949 (E_RNA) where: Base-Base interactions energy: -587.278 where: short stacking energy: -250.860 Base-Backbone interact. energy: -2.234 local terms energy: -281.514201 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -62.346 flat angles C4'-P-C4' energy: -62.765 flat angles P-C4'-P energy: -40.477 tors. eta vs tors. theta energy: -70.253 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -795.724305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.724305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.677489 (E_RNA) where: Base-Base interactions energy: -552.608 where: short stacking energy: -236.568 Base-Backbone interact. energy: -2.204 local terms energy: -244.865112 where: bonds (distance) C4'-P energy: -53.746 bonds (distance) P-C4' energy: -48.167 flat angles C4'-P-C4' energy: -53.304 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -59.069 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -742.123325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.123325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.867735 (E_RNA) where: Base-Base interactions energy: -512.483 where: short stacking energy: -202.332 Base-Backbone interact. energy: 2.855 local terms energy: -236.240087 where: bonds (distance) C4'-P energy: -51.882 bonds (distance) P-C4' energy: -58.590 flat angles C4'-P-C4' energy: -55.277 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -41.229 Dist. restrs. and SS energy: 3.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -662.596480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.596480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.838475 (E_RNA) where: Base-Base interactions energy: -442.678 where: short stacking energy: -182.935 Base-Backbone interact. energy: -0.473 local terms energy: -225.687241 where: bonds (distance) C4'-P energy: -57.971 bonds (distance) P-C4' energy: -51.220 flat angles C4'-P-C4' energy: -50.336 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -33.704 Dist. restrs. and SS energy: 6.242 (S_DIST_RNA) chem. 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: -1143.454176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.454176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.306827 (E_RNA) where: Base-Base interactions energy: -803.629 where: short stacking energy: -336.964 Base-Backbone interact. energy: -2.989 local terms energy: -342.688685 where: bonds (distance) C4'-P energy: -64.310 bonds (distance) P-C4' energy: -58.141 flat angles C4'-P-C4' energy: -70.903 flat angles P-C4'-P energy: -53.151 tors. eta vs tors. theta energy: -96.184 Dist. restrs. and SS energy: 5.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1099.534169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.534169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.635047 (E_RNA) where: Base-Base interactions energy: -759.668 where: short stacking energy: -315.991 Base-Backbone interact. energy: -0.672 local terms energy: -346.294614 where: bonds (distance) C4'-P energy: -61.807 bonds (distance) P-C4' energy: -70.550 flat angles C4'-P-C4' energy: -70.844 flat angles P-C4'-P energy: -49.913 tors. eta vs tors. theta energy: -93.181 Dist. restrs. and SS energy: 7.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1075.344142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.344142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.101169 (E_RNA) where: Base-Base interactions energy: -737.086 where: short stacking energy: -327.454 Base-Backbone interact. energy: 0.489 local terms energy: -343.504355 where: bonds (distance) C4'-P energy: -61.217 bonds (distance) P-C4' energy: -68.435 flat angles C4'-P-C4' energy: -73.380 flat angles P-C4'-P energy: -39.753 tors. eta vs tors. theta energy: -100.719 Dist. restrs. and SS energy: 4.757 (S_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: 378 Temperature: 1.050000 Total energy: -1056.459961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.459961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.009059 (E_RNA) where: Base-Base interactions energy: -724.905 where: short stacking energy: -302.170 Base-Backbone interact. energy: -0.837 local terms energy: -336.266860 where: bonds (distance) C4'-P energy: -70.171 bonds (distance) P-C4' energy: -59.249 flat angles C4'-P-C4' energy: -70.377 flat angles P-C4'-P energy: -47.271 tors. eta vs tors. theta energy: -89.199 Dist. restrs. and SS energy: 5.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -974.417172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.417172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.183038 (E_RNA) where: Base-Base interactions energy: -670.899 where: short stacking energy: -283.961 Base-Backbone interact. energy: -1.402 local terms energy: -309.881931 where: bonds (distance) C4'-P energy: -58.398 bonds (distance) P-C4' energy: -63.035 flat angles C4'-P-C4' energy: -61.936 flat angles P-C4'-P energy: -48.235 tors. eta vs tors. theta energy: -78.278 Dist. restrs. and SS energy: 7.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -934.738403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.738403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.750252 (E_RNA) where: Base-Base interactions energy: -641.697 where: short stacking energy: -278.276 Base-Backbone interact. energy: -0.968 local terms energy: -299.084733 where: bonds (distance) C4'-P energy: -46.825 bonds (distance) P-C4' energy: -62.309 flat angles C4'-P-C4' energy: -67.808 flat angles P-C4'-P energy: -39.330 tors. eta vs tors. theta energy: -82.812 Dist. restrs. and SS energy: 7.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -881.960398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.960398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.312737 (E_RNA) where: Base-Base interactions energy: -586.166 where: short stacking energy: -254.554 Base-Backbone interact. energy: 0.469 local terms energy: -297.615953 where: bonds (distance) C4'-P energy: -54.363 bonds (distance) P-C4' energy: -64.987 flat angles C4'-P-C4' energy: -70.436 flat angles P-C4'-P energy: -41.850 tors. eta vs tors. theta energy: -65.980 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -757.197626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.197626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.643498 (E_RNA) where: Base-Base interactions energy: -511.384 where: short stacking energy: -215.559 Base-Backbone interact. energy: 2.515 local terms energy: -255.775191 where: bonds (distance) C4'-P energy: -50.654 bonds (distance) P-C4' energy: -55.418 flat angles C4'-P-C4' energy: -62.557 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: 7.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -747.879321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.879321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.953393 (E_RNA) where: Base-Base interactions energy: -497.803 where: short stacking energy: -214.365 Base-Backbone interact. energy: -1.250 local terms energy: -252.900609 where: bonds (distance) C4'-P energy: -54.562 bonds (distance) P-C4' energy: -52.628 flat angles C4'-P-C4' energy: -57.477 flat angles P-C4'-P energy: -34.171 tors. eta vs tors. theta energy: -54.063 Dist. restrs. and SS energy: 4.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -690.471406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.471406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.955051 (E_RNA) where: Base-Base interactions energy: -488.991 where: short stacking energy: -213.521 Base-Backbone interact. energy: 5.190 local terms energy: -211.154082 where: bonds (distance) C4'-P energy: -46.512 bonds (distance) P-C4' energy: -42.521 flat angles C4'-P-C4' energy: -42.096 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 4.484 (S_DIST_RNA) chem. 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: -1146.745238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.745238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.536614 (E_RNA) where: Base-Base interactions energy: -807.575 where: short stacking energy: -339.980 Base-Backbone interact. energy: -2.553 local terms energy: -343.409260 where: bonds (distance) C4'-P energy: -65.905 bonds (distance) P-C4' energy: -63.154 flat angles C4'-P-C4' energy: -65.447 flat angles P-C4'-P energy: -46.617 tors. eta vs tors. theta energy: -102.286 Dist. restrs. and SS energy: 6.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1069.307162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.307162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.900177 (E_RNA) where: Base-Base interactions energy: -740.527 where: short stacking energy: -308.146 Base-Backbone interact. energy: -0.264 local terms energy: -335.109423 where: bonds (distance) C4'-P energy: -61.027 bonds (distance) P-C4' energy: -61.118 flat angles C4'-P-C4' energy: -75.008 flat angles P-C4'-P energy: -45.697 tors. eta vs tors. theta energy: -92.260 Dist. restrs. and SS energy: 6.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1081.174281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.174281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.637710 (E_RNA) where: Base-Base interactions energy: -761.589 where: short stacking energy: -321.478 Base-Backbone interact. energy: -1.543 local terms energy: -325.506534 where: bonds (distance) C4'-P energy: -57.582 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -69.596 flat angles P-C4'-P energy: -55.772 tors. eta vs tors. theta energy: -93.328 Dist. restrs. and SS energy: 7.463 (S_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: 379 Temperature: 1.050000 Total energy: -1042.020295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.020295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.562573 (E_RNA) where: Base-Base interactions energy: -711.333 where: short stacking energy: -305.617 Base-Backbone interact. energy: -1.444 local terms energy: -335.785633 where: bonds (distance) C4'-P energy: -64.543 bonds (distance) P-C4' energy: -58.951 flat angles C4'-P-C4' energy: -71.179 flat angles P-C4'-P energy: -48.586 tors. eta vs tors. theta energy: -92.526 Dist. restrs. and SS energy: 6.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -961.876767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.876767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.179019 (E_RNA) where: Base-Base interactions energy: -642.761 where: short stacking energy: -268.409 Base-Backbone interact. energy: -0.507 local terms energy: -324.910397 where: bonds (distance) C4'-P energy: -58.452 bonds (distance) P-C4' energy: -62.953 flat angles C4'-P-C4' energy: -67.562 flat angles P-C4'-P energy: -54.173 tors. eta vs tors. theta energy: -81.770 Dist. restrs. and SS energy: 6.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -908.563166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.563166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.838261 (E_RNA) where: Base-Base interactions energy: -622.690 where: short stacking energy: -269.523 Base-Backbone interact. energy: 0.717 local terms energy: -294.864574 where: bonds (distance) C4'-P energy: -58.372 bonds (distance) P-C4' energy: -49.392 flat angles C4'-P-C4' energy: -68.384 flat angles P-C4'-P energy: -42.178 tors. eta vs tors. theta energy: -76.538 Dist. restrs. and SS energy: 8.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -810.950647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.950647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.213695 (E_RNA) where: Base-Base interactions energy: -536.318 where: short stacking energy: -227.483 Base-Backbone interact. energy: 0.861 local terms energy: -275.756853 where: bonds (distance) C4'-P energy: -58.731 bonds (distance) P-C4' energy: -58.629 flat angles C4'-P-C4' energy: -62.523 flat angles P-C4'-P energy: -37.974 tors. eta vs tors. theta energy: -57.900 Dist. restrs. and SS energy: 0.263 (S_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: 379 Temperature: 1.250000 Total energy: -759.031972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.031972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.537359 (E_RNA) where: Base-Base interactions energy: -503.566 where: short stacking energy: -206.860 Base-Backbone interact. energy: -0.506 local terms energy: -261.465544 where: bonds (distance) C4'-P energy: -53.929 bonds (distance) P-C4' energy: -53.701 flat angles C4'-P-C4' energy: -61.783 flat angles P-C4'-P energy: -39.975 tors. eta vs tors. theta energy: -52.077 Dist. restrs. and SS energy: 6.505 (S_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: 379 Temperature: 1.300000 Total energy: -733.443044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.443044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.313698 (E_RNA) where: Base-Base interactions energy: -496.582 where: short stacking energy: -219.599 Base-Backbone interact. energy: -0.678 local terms energy: -244.053518 where: bonds (distance) C4'-P energy: -51.057 bonds (distance) P-C4' energy: -56.280 flat angles C4'-P-C4' energy: -62.489 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 7.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -703.425249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.425249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.008057 (E_RNA) where: Base-Base interactions energy: -468.511 where: short stacking energy: -193.047 Base-Backbone interact. energy: -2.957 local terms energy: -237.540325 where: bonds (distance) C4'-P energy: -50.648 bonds (distance) P-C4' energy: -62.006 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -40.056 tors. eta vs tors. theta energy: -40.907 Dist. restrs. and SS energy: 5.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1142.994884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.994884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.242453 (E_RNA) where: Base-Base interactions energy: -799.484 where: short stacking energy: -334.586 Base-Backbone interact. energy: 0.425 local terms energy: -350.182928 where: bonds (distance) C4'-P energy: -52.040 bonds (distance) P-C4' energy: -69.311 flat angles C4'-P-C4' energy: -74.328 flat angles P-C4'-P energy: -52.544 tors. eta vs tors. theta energy: -101.960 Dist. restrs. and SS energy: 6.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1070.063146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.063146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.403116 (E_RNA) where: Base-Base interactions energy: -738.858 where: short stacking energy: -307.674 Base-Backbone interact. energy: -0.796 local terms energy: -335.748961 where: bonds (distance) C4'-P energy: -75.242 bonds (distance) P-C4' energy: -61.990 flat angles C4'-P-C4' energy: -68.655 flat angles P-C4'-P energy: -48.268 tors. eta vs tors. theta energy: -81.594 Dist. restrs. and SS energy: 5.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1055.025504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.025504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.763314 (E_RNA) where: Base-Base interactions energy: -734.638 where: short stacking energy: -305.985 Base-Backbone interact. energy: -0.189 local terms energy: -326.936281 where: bonds (distance) C4'-P energy: -61.241 bonds (distance) P-C4' energy: -64.978 flat angles C4'-P-C4' energy: -67.721 flat angles P-C4'-P energy: -47.518 tors. eta vs tors. theta energy: -85.479 Dist. restrs. and SS energy: 6.738 (S_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: 380 Temperature: 1.050000 Total energy: -1049.548193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.548193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.999433 (E_RNA) where: Base-Base interactions energy: -745.195 where: short stacking energy: -299.961 Base-Backbone interact. energy: -1.206 local terms energy: -310.598173 where: bonds (distance) C4'-P energy: -55.144 bonds (distance) P-C4' energy: -61.832 flat angles C4'-P-C4' energy: -69.958 flat angles P-C4'-P energy: -39.938 tors. eta vs tors. theta energy: -83.727 Dist. restrs. and SS energy: 7.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -949.818327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.818327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.796866 (E_RNA) where: Base-Base interactions energy: -668.375 where: short stacking energy: -276.474 Base-Backbone interact. energy: 2.570 local terms energy: -290.992006 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -56.955 flat angles C4'-P-C4' energy: -71.564 flat angles P-C4'-P energy: -44.640 tors. eta vs tors. theta energy: -78.258 Dist. restrs. and SS energy: 6.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -915.100705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.100705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.839502 (E_RNA) where: Base-Base interactions energy: -643.146 where: short stacking energy: -262.234 Base-Backbone interact. energy: -1.220 local terms energy: -275.473116 where: bonds (distance) C4'-P energy: -56.845 bonds (distance) P-C4' energy: -55.014 flat angles C4'-P-C4' energy: -55.362 flat angles P-C4'-P energy: -45.520 tors. eta vs tors. theta energy: -62.731 Dist. restrs. and SS energy: 4.739 (S_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: 380 Temperature: 1.200000 Total energy: -777.994463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.994463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.717162 (E_RNA) where: Base-Base interactions energy: -527.536 where: short stacking energy: -225.388 Base-Backbone interact. energy: -0.918 local terms energy: -253.263128 where: bonds (distance) C4'-P energy: -55.539 bonds (distance) P-C4' energy: -55.025 flat angles C4'-P-C4' energy: -53.520 flat angles P-C4'-P energy: -43.340 tors. eta vs tors. theta energy: -45.839 Dist. restrs. and SS energy: 3.723 (S_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: 380 Temperature: 1.250000 Total energy: -826.772199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.772199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.601691 (E_RNA) where: Base-Base interactions energy: -566.516 where: short stacking energy: -232.786 Base-Backbone interact. energy: -0.707 local terms energy: -261.378787 where: bonds (distance) C4'-P energy: -54.528 bonds (distance) P-C4' energy: -47.255 flat angles C4'-P-C4' energy: -62.604 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -64.416 Dist. restrs. and SS energy: 1.829 (S_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: 380 Temperature: 1.300000 Total energy: -757.882942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.882942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.396964 (E_RNA) where: Base-Base interactions energy: -519.687 where: short stacking energy: -208.164 Base-Backbone interact. energy: -0.692 local terms energy: -242.017790 where: bonds (distance) C4'-P energy: -48.703 bonds (distance) P-C4' energy: -50.579 flat angles C4'-P-C4' energy: -59.762 flat angles P-C4'-P energy: -36.007 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: 4.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -748.665585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.665585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.433746 (E_RNA) where: Base-Base interactions energy: -512.768 where: short stacking energy: -207.093 Base-Backbone interact. energy: -1.046 local terms energy: -239.620029 where: bonds (distance) C4'-P energy: -51.412 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -54.386 flat angles P-C4'-P energy: -39.447 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 4.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1144.604428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.604428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.609813 (E_RNA) where: Base-Base interactions energy: -798.136 where: short stacking energy: -333.380 Base-Backbone interact. energy: -1.869 local terms energy: -350.605039 where: bonds (distance) C4'-P energy: -64.524 bonds (distance) P-C4' energy: -66.992 flat angles C4'-P-C4' energy: -67.853 flat angles P-C4'-P energy: -52.155 tors. eta vs tors. theta energy: -99.081 Dist. restrs. and SS energy: 6.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1076.776208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.776208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.671942 (E_RNA) where: Base-Base interactions energy: -747.533 where: short stacking energy: -324.546 Base-Backbone interact. energy: 1.479 local terms energy: -337.617732 where: bonds (distance) C4'-P energy: -54.556 bonds (distance) P-C4' energy: -65.845 flat angles C4'-P-C4' energy: -67.535 flat angles P-C4'-P energy: -54.210 tors. eta vs tors. theta energy: -95.471 Dist. restrs. and SS energy: 6.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1063.265717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.265717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.569856 (E_RNA) where: Base-Base interactions energy: -725.421 where: short stacking energy: -319.667 Base-Backbone interact. energy: -0.751 local terms energy: -343.397761 where: bonds (distance) C4'-P energy: -55.470 bonds (distance) P-C4' energy: -65.059 flat angles C4'-P-C4' energy: -75.925 flat angles P-C4'-P energy: -48.796 tors. eta vs tors. theta energy: -98.147 Dist. restrs. and SS energy: 6.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1049.644054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.644054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.675283 (E_RNA) where: Base-Base interactions energy: -754.567 where: short stacking energy: -287.094 Base-Backbone interact. energy: -1.592 local terms energy: -300.516596 where: bonds (distance) C4'-P energy: -49.848 bonds (distance) P-C4' energy: -55.015 flat angles C4'-P-C4' energy: -63.383 flat angles P-C4'-P energy: -49.004 tors. eta vs tors. theta energy: -83.267 Dist. restrs. and SS energy: 7.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -988.234034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.234034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.288540 (E_RNA) where: Base-Base interactions energy: -692.577 where: short stacking energy: -300.107 Base-Backbone interact. energy: -1.693 local terms energy: -300.018093 where: bonds (distance) C4'-P energy: -44.739 bonds (distance) P-C4' energy: -51.288 flat angles C4'-P-C4' energy: -71.353 flat angles P-C4'-P energy: -46.668 tors. eta vs tors. theta energy: -85.972 Dist. restrs. and SS energy: 6.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -908.319711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.319711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.071331 (E_RNA) where: Base-Base interactions energy: -618.241 where: short stacking energy: -261.673 Base-Backbone interact. energy: -0.753 local terms energy: -294.077457 where: bonds (distance) C4'-P energy: -57.745 bonds (distance) P-C4' energy: -53.495 flat angles C4'-P-C4' energy: -73.303 flat angles P-C4'-P energy: -41.034 tors. eta vs tors. theta energy: -68.501 Dist. restrs. and SS energy: 4.752 (S_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: 381 Temperature: 1.200000 Total energy: -802.921245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.921245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.718612 (E_RNA) where: Base-Base interactions energy: -546.229 where: short stacking energy: -238.715 Base-Backbone interact. energy: 5.688 local terms energy: -264.177661 where: bonds (distance) C4'-P energy: -50.617 bonds (distance) P-C4' energy: -58.780 flat angles C4'-P-C4' energy: -61.234 flat angles P-C4'-P energy: -37.515 tors. eta vs tors. theta energy: -56.032 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -775.501227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.501227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.964723 (E_RNA) where: Base-Base interactions energy: -523.317 where: short stacking energy: -217.658 Base-Backbone interact. energy: 0.007 local terms energy: -255.654654 where: bonds (distance) C4'-P energy: -59.028 bonds (distance) P-C4' energy: -49.644 flat angles C4'-P-C4' energy: -60.909 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -56.805 Dist. restrs. and SS energy: 3.463 (S_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: 381 Temperature: 1.300000 Total energy: -777.426179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.426179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.638463 (E_RNA) where: Base-Base interactions energy: -556.373 where: short stacking energy: -222.314 Base-Backbone interact. energy: -1.080 local terms energy: -220.185571 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -41.077 flat angles C4'-P-C4' energy: -60.689 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -701.848479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.848479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.298876 (E_RNA) where: Base-Base interactions energy: -479.503 where: short stacking energy: -198.545 Base-Backbone interact. energy: -1.489 local terms energy: -225.307576 where: bonds (distance) C4'-P energy: -56.110 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -51.212 flat angles P-C4'-P energy: -34.201 tors. eta vs tors. theta energy: -42.318 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1135.867038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.867038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.357350 (E_RNA) where: Base-Base interactions energy: -800.592 where: short stacking energy: -335.845 Base-Backbone interact. energy: -0.911 local terms energy: -339.854803 where: bonds (distance) C4'-P energy: -63.868 bonds (distance) P-C4' energy: -50.741 flat angles C4'-P-C4' energy: -76.876 flat angles P-C4'-P energy: -44.456 tors. eta vs tors. theta energy: -103.914 Dist. restrs. and SS energy: 5.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1077.196228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.196228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.982850 (E_RNA) where: Base-Base interactions energy: -729.538 where: short stacking energy: -318.315 Base-Backbone interact. energy: -0.134 local terms energy: -354.311280 where: bonds (distance) C4'-P energy: -65.525 bonds (distance) P-C4' energy: -70.280 flat angles C4'-P-C4' energy: -67.921 flat angles P-C4'-P energy: -55.169 tors. eta vs tors. theta energy: -95.417 Dist. restrs. and SS energy: 6.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1101.472151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.472151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.227474 (E_RNA) where: Base-Base interactions energy: -778.507 where: short stacking energy: -304.455 Base-Backbone interact. energy: -1.238 local terms energy: -328.481856 where: bonds (distance) C4'-P energy: -60.381 bonds (distance) P-C4' energy: -60.762 flat angles C4'-P-C4' energy: -69.190 flat angles P-C4'-P energy: -49.348 tors. eta vs tors. theta energy: -88.801 Dist. restrs. and SS energy: 6.755 (S_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: 382 Temperature: 1.050000 Total energy: -1019.831450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.831450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.143055 (E_RNA) where: Base-Base interactions energy: -698.853 where: short stacking energy: -300.677 Base-Backbone interact. energy: -2.760 local terms energy: -325.529567 where: bonds (distance) C4'-P energy: -60.353 bonds (distance) P-C4' energy: -59.223 flat angles C4'-P-C4' energy: -73.978 flat angles P-C4'-P energy: -44.297 tors. eta vs tors. theta energy: -87.679 Dist. restrs. and SS energy: 7.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -990.610342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.610342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.764725 (E_RNA) where: Base-Base interactions energy: -678.775 where: short stacking energy: -295.275 Base-Backbone interact. energy: -0.204 local terms energy: -316.785431 where: bonds (distance) C4'-P energy: -52.266 bonds (distance) P-C4' energy: -65.305 flat angles C4'-P-C4' energy: -64.227 flat angles P-C4'-P energy: -51.264 tors. eta vs tors. theta energy: -83.723 Dist. restrs. and SS energy: 5.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -931.498644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.498644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.532438 (E_RNA) where: Base-Base interactions energy: -637.537 where: short stacking energy: -268.181 Base-Backbone interact. energy: -1.876 local terms energy: -296.119555 where: bonds (distance) C4'-P energy: -55.526 bonds (distance) P-C4' energy: -57.944 flat angles C4'-P-C4' energy: -60.666 flat angles P-C4'-P energy: -43.335 tors. eta vs tors. theta energy: -78.649 Dist. restrs. and SS energy: 4.034 (S_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: 382 Temperature: 1.200000 Total energy: -821.228714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.228714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.894458 (E_RNA) where: Base-Base interactions energy: -563.127 where: short stacking energy: -252.709 Base-Backbone interact. energy: 1.902 local terms energy: -262.669505 where: bonds (distance) C4'-P energy: -46.893 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -66.505 flat angles P-C4'-P energy: -41.400 tors. eta vs tors. theta energy: -66.638 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -808.150544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.150544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.902192 (E_RNA) where: Base-Base interactions energy: -532.784 where: short stacking energy: -220.880 Base-Backbone interact. energy: -1.048 local terms energy: -284.070584 where: bonds (distance) C4'-P energy: -55.045 bonds (distance) P-C4' energy: -64.366 flat angles C4'-P-C4' energy: -61.197 flat angles P-C4'-P energy: -47.270 tors. eta vs tors. theta energy: -56.193 Dist. restrs. and SS energy: 9.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -726.113491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.113491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.603773 (E_RNA) where: Base-Base interactions energy: -478.531 where: short stacking energy: -210.548 Base-Backbone interact. energy: 3.890 local terms energy: -257.962965 where: bonds (distance) C4'-P energy: -46.631 bonds (distance) P-C4' energy: -56.138 flat angles C4'-P-C4' energy: -65.665 flat angles P-C4'-P energy: -39.439 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 6.490 (S_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: 382 Temperature: 1.350000 Total energy: -777.431406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.431406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.169706 (E_RNA) where: Base-Base interactions energy: -526.489 where: short stacking energy: -227.973 Base-Backbone interact. energy: 1.993 local terms energy: -258.674088 where: bonds (distance) C4'-P energy: -51.589 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -62.389 flat angles P-C4'-P energy: -37.855 tors. eta vs tors. theta energy: -62.447 Dist. restrs. and SS energy: 5.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1143.505323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.505323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.166802 (E_RNA) where: Base-Base interactions energy: -800.025 where: short stacking energy: -333.071 Base-Backbone interact. energy: 5.995 local terms energy: -355.137007 where: bonds (distance) C4'-P energy: -59.502 bonds (distance) P-C4' energy: -75.257 flat angles C4'-P-C4' energy: -69.880 flat angles P-C4'-P energy: -50.619 tors. eta vs tors. theta energy: -99.879 Dist. restrs. and SS energy: 5.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1117.048493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.048493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.600864 (E_RNA) where: Base-Base interactions energy: -773.026 where: short stacking energy: -309.833 Base-Backbone interact. energy: -1.120 local terms energy: -350.454299 where: bonds (distance) C4'-P energy: -59.322 bonds (distance) P-C4' energy: -74.038 flat angles C4'-P-C4' energy: -75.570 flat angles P-C4'-P energy: -50.100 tors. eta vs tors. theta energy: -91.425 Dist. restrs. and SS energy: 7.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1049.404829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.404829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.379484 (E_RNA) where: Base-Base interactions energy: -725.865 where: short stacking energy: -307.453 Base-Backbone interact. energy: -0.751 local terms energy: -328.763353 where: bonds (distance) C4'-P energy: -61.609 bonds (distance) P-C4' energy: -63.740 flat angles C4'-P-C4' energy: -72.939 flat angles P-C4'-P energy: -42.616 tors. eta vs tors. theta energy: -87.860 Dist. restrs. and SS energy: 5.975 (S_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: 383 Temperature: 1.050000 Total energy: -989.388367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.388367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.803144 (E_RNA) where: Base-Base interactions energy: -677.481 where: short stacking energy: -294.760 Base-Backbone interact. energy: -0.906 local terms energy: -317.416193 where: bonds (distance) C4'-P energy: -54.380 bonds (distance) P-C4' energy: -65.857 flat angles C4'-P-C4' energy: -67.763 flat angles P-C4'-P energy: -46.368 tors. eta vs tors. theta energy: -83.048 Dist. restrs. and SS energy: 6.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -973.755017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.755017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.767637 (E_RNA) where: Base-Base interactions energy: -648.142 where: short stacking energy: -267.403 Base-Backbone interact. energy: -0.419 local terms energy: -332.206686 where: bonds (distance) C4'-P energy: -59.455 bonds (distance) P-C4' energy: -68.865 flat angles C4'-P-C4' energy: -74.483 flat angles P-C4'-P energy: -48.832 tors. eta vs tors. theta energy: -80.572 Dist. restrs. and SS energy: 7.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -940.996805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.996805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.027373 (E_RNA) where: Base-Base interactions energy: -643.904 where: short stacking energy: -257.797 Base-Backbone interact. energy: -0.208 local terms energy: -299.915116 where: bonds (distance) C4'-P energy: -63.675 bonds (distance) P-C4' energy: -59.969 flat angles C4'-P-C4' energy: -67.667 flat angles P-C4'-P energy: -37.837 tors. eta vs tors. theta energy: -70.767 Dist. restrs. and SS energy: 3.031 (S_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: 383 Temperature: 1.200000 Total energy: -847.118318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.118318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.043733 (E_RNA) where: Base-Base interactions energy: -580.696 where: short stacking energy: -254.404 Base-Backbone interact. energy: -1.138 local terms energy: -268.209806 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -69.093 flat angles C4'-P-C4' energy: -55.776 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -67.829 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -818.184821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.184821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.850737 (E_RNA) where: Base-Base interactions energy: -558.468 where: short stacking energy: -231.336 Base-Backbone interact. energy: -1.808 local terms energy: -266.574621 where: bonds (distance) C4'-P energy: -61.893 bonds (distance) P-C4' energy: -51.925 flat angles C4'-P-C4' energy: -60.504 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -62.245 Dist. restrs. and SS energy: 8.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -752.326435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.326435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.298496 (E_RNA) where: Base-Base interactions energy: -515.136 where: short stacking energy: -213.904 Base-Backbone interact. energy: -1.235 local terms energy: -238.926577 where: bonds (distance) C4'-P energy: -57.139 bonds (distance) P-C4' energy: -55.960 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -35.923 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 2.972 (S_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: 383 Temperature: 1.350000 Total energy: -783.403968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.403968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.408212 (E_RNA) where: Base-Base interactions energy: -519.990 where: short stacking energy: -223.654 Base-Backbone interact. energy: -0.485 local terms energy: -263.933377 where: bonds (distance) C4'-P energy: -50.156 bonds (distance) P-C4' energy: -52.641 flat angles C4'-P-C4' energy: -55.954 flat angles P-C4'-P energy: -37.280 tors. eta vs tors. theta energy: -67.903 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1139.111516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.111516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.666651 (E_RNA) where: Base-Base interactions energy: -787.407 where: short stacking energy: -330.946 Base-Backbone interact. energy: -0.485 local terms energy: -356.774550 where: bonds (distance) C4'-P energy: -67.190 bonds (distance) P-C4' energy: -65.685 flat angles C4'-P-C4' energy: -75.040 flat angles P-C4'-P energy: -56.291 tors. eta vs tors. theta energy: -92.569 Dist. restrs. and SS energy: 5.555 (S_DIST_RNA) chem. 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: -1115.104705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.104705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.000915 (E_RNA) where: Base-Base interactions energy: -793.497 where: short stacking energy: -335.212 Base-Backbone interact. energy: -0.604 local terms energy: -327.900236 where: bonds (distance) C4'-P energy: -58.777 bonds (distance) P-C4' energy: -54.050 flat angles C4'-P-C4' energy: -69.042 flat angles P-C4'-P energy: -53.384 tors. eta vs tors. theta energy: -92.647 Dist. restrs. and SS energy: 6.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1044.034328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.034328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.119588 (E_RNA) where: Base-Base interactions energy: -713.131 where: short stacking energy: -315.736 Base-Backbone interact. energy: -1.199 local terms energy: -333.790333 where: bonds (distance) C4'-P energy: -58.128 bonds (distance) P-C4' energy: -66.020 flat angles C4'-P-C4' energy: -67.819 flat angles P-C4'-P energy: -47.250 tors. eta vs tors. theta energy: -94.573 Dist. restrs. and SS energy: 4.085 (S_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: 384 Temperature: 1.050000 Total energy: -1002.466594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.466594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.927580 (E_RNA) where: Base-Base interactions energy: -704.818 where: short stacking energy: -281.174 Base-Backbone interact. energy: -0.708 local terms energy: -303.401617 where: bonds (distance) C4'-P energy: -56.299 bonds (distance) P-C4' energy: -61.085 flat angles C4'-P-C4' energy: -64.421 flat angles P-C4'-P energy: -38.952 tors. eta vs tors. theta energy: -82.645 Dist. restrs. and SS energy: 6.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -958.299716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.299716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.884159 (E_RNA) where: Base-Base interactions energy: -674.070 where: short stacking energy: -281.032 Base-Backbone interact. energy: -0.342 local terms energy: -291.472780 where: bonds (distance) C4'-P energy: -53.894 bonds (distance) P-C4' energy: -58.069 flat angles C4'-P-C4' energy: -63.715 flat angles P-C4'-P energy: -37.465 tors. eta vs tors. theta energy: -78.330 Dist. restrs. and SS energy: 7.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -912.886900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.886900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.829960 (E_RNA) where: Base-Base interactions energy: -628.222 where: short stacking energy: -283.173 Base-Backbone interact. energy: 1.411 local terms energy: -291.019027 where: bonds (distance) C4'-P energy: -54.387 bonds (distance) P-C4' energy: -52.678 flat angles C4'-P-C4' energy: -62.562 flat angles P-C4'-P energy: -45.198 tors. eta vs tors. theta energy: -76.193 Dist. restrs. and SS energy: 4.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -861.826398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.826398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.198739 (E_RNA) where: Base-Base interactions energy: -600.782 where: short stacking energy: -265.584 Base-Backbone interact. energy: -1.457 local terms energy: -263.959473 where: bonds (distance) C4'-P energy: -50.834 bonds (distance) P-C4' energy: -57.924 flat angles C4'-P-C4' energy: -51.288 flat angles P-C4'-P energy: -39.697 tors. eta vs tors. theta energy: -64.217 Dist. restrs. and SS energy: 4.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -787.509223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.509223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.554974 (E_RNA) where: Base-Base interactions energy: -527.246 where: short stacking energy: -208.073 Base-Backbone interact. energy: 2.955 local terms energy: -264.264070 where: bonds (distance) C4'-P energy: -63.110 bonds (distance) P-C4' energy: -69.576 flat angles C4'-P-C4' energy: -60.565 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -44.878 Dist. restrs. and SS energy: 1.046 (S_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: 384 Temperature: 1.300000 Total energy: -781.305883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.305883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.613202 (E_RNA) where: Base-Base interactions energy: -541.687 where: short stacking energy: -234.081 Base-Backbone interact. energy: -0.314 local terms energy: -240.611767 where: bonds (distance) C4'-P energy: -46.063 bonds (distance) P-C4' energy: -56.459 flat angles C4'-P-C4' energy: -51.824 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -56.942 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -724.534564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.534564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.991636 (E_RNA) where: Base-Base interactions energy: -500.370 where: short stacking energy: -213.514 Base-Backbone interact. energy: -0.230 local terms energy: -233.392116 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -52.391 flat angles C4'-P-C4' energy: -55.522 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: 9.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1143.587484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.587484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.748560 (E_RNA) where: Base-Base interactions energy: -803.331 where: short stacking energy: -322.085 Base-Backbone interact. energy: 0.145 local terms energy: -346.562370 where: bonds (distance) C4'-P energy: -65.543 bonds (distance) P-C4' energy: -58.609 flat angles C4'-P-C4' energy: -79.308 flat angles P-C4'-P energy: -51.967 tors. eta vs tors. theta energy: -91.135 Dist. restrs. and SS energy: 6.161 (S_DIST_RNA) chem. 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: -1117.458069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.458069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.025483 (E_RNA) where: Base-Base interactions energy: -788.462 where: short stacking energy: -321.030 Base-Backbone interact. energy: -1.793 local terms energy: -333.770956 where: bonds (distance) C4'-P energy: -65.553 bonds (distance) P-C4' energy: -59.041 flat angles C4'-P-C4' energy: -72.324 flat angles P-C4'-P energy: -39.391 tors. eta vs tors. theta energy: -97.463 Dist. restrs. and SS energy: 6.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1061.544721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.544721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.253941 (E_RNA) where: Base-Base interactions energy: -733.952 where: short stacking energy: -311.201 Base-Backbone interact. energy: -0.575 local terms energy: -333.727369 where: bonds (distance) C4'-P energy: -64.786 bonds (distance) P-C4' energy: -63.084 flat angles C4'-P-C4' energy: -72.422 flat angles P-C4'-P energy: -44.646 tors. eta vs tors. theta energy: -88.791 Dist. restrs. and SS energy: 6.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1021.713227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.713227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.605063 (E_RNA) where: Base-Base interactions energy: -719.211 where: short stacking energy: -309.218 Base-Backbone interact. energy: 4.687 local terms energy: -314.081338 where: bonds (distance) C4'-P energy: -61.935 bonds (distance) P-C4' energy: -59.746 flat angles C4'-P-C4' energy: -71.066 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -88.187 Dist. restrs. and SS energy: 6.892 (S_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: 385 Temperature: 1.100000 Total energy: -972.778774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.778774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.725845 (E_RNA) where: Base-Base interactions energy: -684.610 where: short stacking energy: -278.057 Base-Backbone interact. energy: -0.230 local terms energy: -293.885214 where: bonds (distance) C4'-P energy: -49.545 bonds (distance) P-C4' energy: -59.699 flat angles C4'-P-C4' energy: -67.499 flat angles P-C4'-P energy: -35.810 tors. eta vs tors. theta energy: -81.333 Dist. restrs. and SS energy: 5.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -926.291431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.291431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.394650 (E_RNA) where: Base-Base interactions energy: -639.983 where: short stacking energy: -286.695 Base-Backbone interact. energy: 0.765 local terms energy: -293.176653 where: bonds (distance) C4'-P energy: -61.742 bonds (distance) P-C4' energy: -66.515 flat angles C4'-P-C4' energy: -55.898 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -78.457 Dist. restrs. and SS energy: 6.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -877.399346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.399346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.371697 (E_RNA) where: Base-Base interactions energy: -600.047 where: short stacking energy: -252.753 Base-Backbone interact. energy: -1.362 local terms energy: -277.963406 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -56.200 flat angles C4'-P-C4' energy: -65.775 flat angles P-C4'-P energy: -47.342 tors. eta vs tors. theta energy: -64.360 Dist. restrs. and SS energy: 1.972 (S_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: 385 Temperature: 1.250000 Total energy: -778.057535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.057535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.899266 (E_RNA) where: Base-Base interactions energy: -545.591 where: short stacking energy: -225.486 Base-Backbone interact. energy: -2.431 local terms energy: -237.876904 where: bonds (distance) C4'-P energy: -57.662 bonds (distance) P-C4' energy: -52.825 flat angles C4'-P-C4' energy: -57.213 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 7.842 (S_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: 385 Temperature: 1.300000 Total energy: -788.530828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.530828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.773086 (E_RNA) where: Base-Base interactions energy: -509.275 where: short stacking energy: -221.563 Base-Backbone interact. energy: 0.420 local terms energy: -281.917914 where: bonds (distance) C4'-P energy: -53.117 bonds (distance) P-C4' energy: -60.214 flat angles C4'-P-C4' energy: -65.395 flat angles P-C4'-P energy: -43.596 tors. eta vs tors. theta energy: -59.597 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -689.761305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.761305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.266192 (E_RNA) where: Base-Base interactions energy: -470.241 where: short stacking energy: -195.970 Base-Backbone interact. energy: -1.133 local terms energy: -226.891567 where: bonds (distance) C4'-P energy: -50.616 bonds (distance) P-C4' energy: -54.073 flat angles C4'-P-C4' energy: -46.414 flat angles P-C4'-P energy: -38.762 tors. eta vs tors. theta energy: -37.028 Dist. restrs. and SS energy: 8.505 (S_DIST_RNA) chem. 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: -1149.010572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.010572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.007348 (E_RNA) where: Base-Base interactions energy: -804.874 where: short stacking energy: -324.972 Base-Backbone interact. energy: -2.085 local terms energy: -349.048925 where: bonds (distance) C4'-P energy: -68.345 bonds (distance) P-C4' energy: -67.185 flat angles C4'-P-C4' energy: -70.524 flat angles P-C4'-P energy: -46.499 tors. eta vs tors. theta energy: -96.497 Dist. restrs. and SS energy: 6.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1121.060185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.060185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.119416 (E_RNA) where: Base-Base interactions energy: -799.978 where: short stacking energy: -323.923 Base-Backbone interact. energy: -0.711 local terms energy: -326.429567 where: bonds (distance) C4'-P energy: -58.481 bonds (distance) P-C4' energy: -59.582 flat angles C4'-P-C4' energy: -64.418 flat angles P-C4'-P energy: -44.642 tors. eta vs tors. theta energy: -99.307 Dist. restrs. and SS energy: 6.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1053.335157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.335157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.718835 (E_RNA) where: Base-Base interactions energy: -744.243 where: short stacking energy: -317.228 Base-Backbone interact. energy: -1.805 local terms energy: -313.670809 where: bonds (distance) C4'-P energy: -56.158 bonds (distance) P-C4' energy: -55.862 flat angles C4'-P-C4' energy: -71.513 flat angles P-C4'-P energy: -42.534 tors. eta vs tors. theta energy: -87.605 Dist. restrs. and SS energy: 6.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1010.015544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.015544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.037046 (E_RNA) where: Base-Base interactions energy: -684.560 where: short stacking energy: -293.958 Base-Backbone interact. energy: -1.266 local terms energy: -331.211117 where: bonds (distance) C4'-P energy: -72.631 bonds (distance) P-C4' energy: -61.778 flat angles C4'-P-C4' energy: -68.443 flat angles P-C4'-P energy: -39.727 tors. eta vs tors. theta energy: -88.632 Dist. restrs. and SS energy: 7.022 (S_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: 386 Temperature: 1.100000 Total energy: -1010.395417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.395417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.661652 (E_RNA) where: Base-Base interactions energy: -690.490 where: short stacking energy: -298.476 Base-Backbone interact. energy: -0.363 local terms energy: -325.809098 where: bonds (distance) C4'-P energy: -56.278 bonds (distance) P-C4' energy: -63.043 flat angles C4'-P-C4' energy: -68.553 flat angles P-C4'-P energy: -50.787 tors. eta vs tors. theta energy: -87.148 Dist. restrs. and SS energy: 6.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -935.979615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.979615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.545808 (E_RNA) where: Base-Base interactions energy: -652.950 where: short stacking energy: -274.708 Base-Backbone interact. energy: 0.024 local terms energy: -290.619515 where: bonds (distance) C4'-P energy: -66.522 bonds (distance) P-C4' energy: -51.007 flat angles C4'-P-C4' energy: -61.752 flat angles P-C4'-P energy: -36.927 tors. eta vs tors. theta energy: -74.411 Dist. restrs. and SS energy: 7.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -859.141655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.141655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.565028 (E_RNA) where: Base-Base interactions energy: -592.214 where: short stacking energy: -256.597 Base-Backbone interact. energy: 0.873 local terms energy: -272.223673 where: bonds (distance) C4'-P energy: -55.221 bonds (distance) P-C4' energy: -53.665 flat angles C4'-P-C4' energy: -58.807 flat angles P-C4'-P energy: -36.945 tors. eta vs tors. theta energy: -67.586 Dist. restrs. and SS energy: 4.423 (S_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: 386 Temperature: 1.250000 Total energy: -761.006552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.006552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.344722 (E_RNA) where: Base-Base interactions energy: -507.056 where: short stacking energy: -216.180 Base-Backbone interact. energy: 0.725 local terms energy: -256.013513 where: bonds (distance) C4'-P energy: -59.324 bonds (distance) P-C4' energy: -52.127 flat angles C4'-P-C4' energy: -59.056 flat angles P-C4'-P energy: -35.666 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 1.338 (S_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: 386 Temperature: 1.300000 Total energy: -797.273214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.273214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.800464 (E_RNA) where: Base-Base interactions energy: -567.548 where: short stacking energy: -231.206 Base-Backbone interact. energy: 0.735 local terms energy: -230.987111 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -47.274 flat angles C4'-P-C4' energy: -46.118 flat angles P-C4'-P energy: -39.495 tors. eta vs tors. theta energy: -63.553 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -707.592800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.592800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.378598 (E_RNA) where: Base-Base interactions energy: -465.459 where: short stacking energy: -187.575 Base-Backbone interact. energy: -1.319 local terms energy: -244.600609 where: bonds (distance) C4'-P energy: -52.741 bonds (distance) P-C4' energy: -49.877 flat angles C4'-P-C4' energy: -62.280 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -45.843 Dist. restrs. and SS energy: 3.786 (S_DIST_RNA) chem. 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: -1157.847486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.847486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.844041 (E_RNA) where: Base-Base interactions energy: -813.051 where: short stacking energy: -340.384 Base-Backbone interact. energy: -0.113 local terms energy: -349.680736 where: bonds (distance) C4'-P energy: -66.570 bonds (distance) P-C4' energy: -65.127 flat angles C4'-P-C4' energy: -70.344 flat angles P-C4'-P energy: -48.393 tors. eta vs tors. theta energy: -99.246 Dist. restrs. and SS energy: 4.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1114.751907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.751907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.793737 (E_RNA) where: Base-Base interactions energy: -780.689 where: short stacking energy: -330.788 Base-Backbone interact. energy: -0.912 local terms energy: -339.192809 where: bonds (distance) C4'-P energy: -64.691 bonds (distance) P-C4' energy: -64.913 flat angles C4'-P-C4' energy: -65.686 flat angles P-C4'-P energy: -50.103 tors. eta vs tors. theta energy: -93.800 Dist. restrs. and SS energy: 6.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1058.656701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.656701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.339066 (E_RNA) where: Base-Base interactions energy: -728.079 where: short stacking energy: -312.872 Base-Backbone interact. energy: -0.294 local terms energy: -336.966435 where: bonds (distance) C4'-P energy: -67.579 bonds (distance) P-C4' energy: -60.467 flat angles C4'-P-C4' energy: -71.900 flat angles P-C4'-P energy: -49.085 tors. eta vs tors. theta energy: -87.936 Dist. restrs. and SS energy: 6.682 (S_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: 387 Temperature: 1.050000 Total energy: -1022.203697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.203697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.041481 (E_RNA) where: Base-Base interactions energy: -705.661 where: short stacking energy: -297.768 Base-Backbone interact. energy: -1.486 local terms energy: -321.894422 where: bonds (distance) C4'-P energy: -59.019 bonds (distance) P-C4' energy: -65.681 flat angles C4'-P-C4' energy: -71.127 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -78.194 Dist. restrs. and SS energy: 6.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -988.320938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.320938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.617784 (E_RNA) where: Base-Base interactions energy: -696.567 where: short stacking energy: -280.939 Base-Backbone interact. energy: 1.416 local terms energy: -299.467258 where: bonds (distance) C4'-P energy: -50.784 bonds (distance) P-C4' energy: -53.970 flat angles C4'-P-C4' energy: -74.473 flat angles P-C4'-P energy: -37.248 tors. eta vs tors. theta energy: -82.991 Dist. restrs. and SS energy: 6.297 (S_DIST_RNA) chem. 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: -891.525613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.525613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.999039 (E_RNA) where: Base-Base interactions energy: -600.532 where: short stacking energy: -267.530 Base-Backbone interact. energy: -2.355 local terms energy: -292.111957 where: bonds (distance) C4'-P energy: -64.675 bonds (distance) P-C4' energy: -58.359 flat angles C4'-P-C4' energy: -63.613 flat angles P-C4'-P energy: -40.516 tors. eta vs tors. theta energy: -64.949 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -893.349794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.349794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.850144 (E_RNA) where: Base-Base interactions energy: -634.043 where: short stacking energy: -268.865 Base-Backbone interact. energy: 4.266 local terms energy: -269.073519 where: bonds (distance) C4'-P energy: -61.946 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -58.729 flat angles P-C4'-P energy: -38.562 tors. eta vs tors. theta energy: -79.798 Dist. restrs. and SS energy: 5.500 (S_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: 387 Temperature: 1.250000 Total energy: -848.669448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.669448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.693773 (E_RNA) where: Base-Base interactions energy: -594.509 where: short stacking energy: -258.726 Base-Backbone interact. energy: 3.979 local terms energy: -261.164388 where: bonds (distance) C4'-P energy: -47.308 bonds (distance) P-C4' energy: -47.565 flat angles C4'-P-C4' energy: -54.580 flat angles P-C4'-P energy: -39.802 tors. eta vs tors. theta energy: -71.910 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -723.609198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.609198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.654900 (E_RNA) where: Base-Base interactions energy: -483.840 where: short stacking energy: -200.212 Base-Backbone interact. energy: 1.051 local terms energy: -244.866474 where: bonds (distance) C4'-P energy: -43.352 bonds (distance) P-C4' energy: -59.436 flat angles C4'-P-C4' energy: -58.923 flat angles P-C4'-P energy: -40.606 tors. eta vs tors. theta energy: -42.550 Dist. restrs. and SS energy: 4.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -754.677297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.677297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.027662 (E_RNA) where: Base-Base interactions energy: -506.951 where: short stacking energy: -206.197 Base-Backbone interact. energy: 2.550 local terms energy: -256.626649 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -61.718 flat angles C4'-P-C4' energy: -62.731 flat angles P-C4'-P energy: -40.091 tors. eta vs tors. theta energy: -46.157 Dist. restrs. and SS energy: 6.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1139.507161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.507161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.300672 (E_RNA) where: Base-Base interactions energy: -806.539 where: short stacking energy: -320.663 Base-Backbone interact. energy: -0.377 local terms energy: -339.384538 where: bonds (distance) C4'-P energy: -66.039 bonds (distance) P-C4' energy: -59.770 flat angles C4'-P-C4' energy: -72.810 flat angles P-C4'-P energy: -43.447 tors. eta vs tors. theta energy: -97.318 Dist. restrs. and SS energy: 6.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1091.188198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.188198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.724637 (E_RNA) where: Base-Base interactions energy: -772.134 where: short stacking energy: -308.935 Base-Backbone interact. energy: -0.774 local terms energy: -323.816008 where: bonds (distance) C4'-P energy: -67.561 bonds (distance) P-C4' energy: -55.923 flat angles C4'-P-C4' energy: -66.960 flat angles P-C4'-P energy: -49.506 tors. eta vs tors. theta energy: -83.866 Dist. restrs. and SS energy: 5.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1069.638671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.638671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.685678 (E_RNA) where: Base-Base interactions energy: -752.391 where: short stacking energy: -305.075 Base-Backbone interact. energy: -1.668 local terms energy: -322.626709 where: bonds (distance) C4'-P energy: -65.294 bonds (distance) P-C4' energy: -65.534 flat angles C4'-P-C4' energy: -61.049 flat angles P-C4'-P energy: -42.656 tors. eta vs tors. theta energy: -88.093 Dist. restrs. and SS energy: 7.047 (S_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: 388 Temperature: 1.050000 Total energy: -1043.357112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.357112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.287801 (E_RNA) where: Base-Base interactions energy: -717.038 where: short stacking energy: -298.957 Base-Backbone interact. energy: -0.621 local terms energy: -333.628988 where: bonds (distance) C4'-P energy: -52.875 bonds (distance) P-C4' energy: -64.994 flat angles C4'-P-C4' energy: -73.634 flat angles P-C4'-P energy: -43.524 tors. eta vs tors. theta energy: -98.602 Dist. restrs. and SS energy: 7.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -998.006088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.006088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.349329 (E_RNA) where: Base-Base interactions energy: -701.437 where: short stacking energy: -280.305 Base-Backbone interact. energy: -1.857 local terms energy: -303.055380 where: bonds (distance) C4'-P energy: -54.474 bonds (distance) P-C4' energy: -52.839 flat angles C4'-P-C4' energy: -67.913 flat angles P-C4'-P energy: -41.872 tors. eta vs tors. theta energy: -85.957 Dist. restrs. and SS energy: 8.343 (S_DIST_RNA) chem. 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: -888.112105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.112105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.638346 (E_RNA) where: Base-Base interactions energy: -605.662 where: short stacking energy: -268.022 Base-Backbone interact. energy: 0.605 local terms energy: -286.581131 where: bonds (distance) C4'-P energy: -47.939 bonds (distance) P-C4' energy: -56.089 flat angles C4'-P-C4' energy: -66.560 flat angles P-C4'-P energy: -44.933 tors. eta vs tors. theta energy: -71.060 Dist. restrs. and SS energy: 3.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -904.589369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.589369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.765759 (E_RNA) where: Base-Base interactions energy: -632.442 where: short stacking energy: -264.505 Base-Backbone interact. energy: -0.324 local terms energy: -278.999577 where: bonds (distance) C4'-P energy: -42.791 bonds (distance) P-C4' energy: -70.398 flat angles C4'-P-C4' energy: -61.009 flat angles P-C4'-P energy: -41.029 tors. eta vs tors. theta energy: -63.772 Dist. restrs. and SS energy: 7.176 (S_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: 388 Temperature: 1.250000 Total energy: -850.996937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.996937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.059856 (E_RNA) where: Base-Base interactions energy: -580.623 where: short stacking energy: -234.054 Base-Backbone interact. energy: -0.438 local terms energy: -271.998860 where: bonds (distance) C4'-P energy: -44.318 bonds (distance) P-C4' energy: -58.109 flat angles C4'-P-C4' energy: -64.590 flat angles P-C4'-P energy: -44.013 tors. eta vs tors. theta energy: -60.969 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -805.642631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.642631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.065080 (E_RNA) where: Base-Base interactions energy: -563.102 where: short stacking energy: -227.372 Base-Backbone interact. energy: 0.777 local terms energy: -245.740033 where: bonds (distance) C4'-P energy: -60.846 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -65.118 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -698.372443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.372443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.122929 (E_RNA) where: Base-Base interactions energy: -489.228 where: short stacking energy: -205.503 Base-Backbone interact. energy: -1.058 local terms energy: -218.837448 where: bonds (distance) C4'-P energy: -43.208 bonds (distance) P-C4' energy: -50.432 flat angles C4'-P-C4' energy: -53.205 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -40.986 Dist. restrs. and SS energy: 10.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1149.951705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.951705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.472492 (E_RNA) where: Base-Base interactions energy: -813.042 where: short stacking energy: -330.392 Base-Backbone interact. energy: -1.563 local terms energy: -341.867455 where: bonds (distance) C4'-P energy: -65.362 bonds (distance) P-C4' energy: -61.309 flat angles C4'-P-C4' energy: -75.519 flat angles P-C4'-P energy: -47.360 tors. eta vs tors. theta energy: -92.318 Dist. restrs. and SS energy: 6.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1113.016071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.016071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.575811 (E_RNA) where: Base-Base interactions energy: -784.456 where: short stacking energy: -327.961 Base-Backbone interact. energy: -0.700 local terms energy: -333.420184 where: bonds (distance) C4'-P energy: -63.859 bonds (distance) P-C4' energy: -53.385 flat angles C4'-P-C4' energy: -73.146 flat angles P-C4'-P energy: -50.742 tors. eta vs tors. theta energy: -92.288 Dist. restrs. and SS energy: 5.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1069.253737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.253737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.672202 (E_RNA) where: Base-Base interactions energy: -726.742 where: short stacking energy: -322.612 Base-Backbone interact. energy: -1.239 local terms energy: -347.690805 where: bonds (distance) C4'-P energy: -64.788 bonds (distance) P-C4' energy: -65.996 flat angles C4'-P-C4' energy: -73.943 flat angles P-C4'-P energy: -49.721 tors. eta vs tors. theta energy: -93.243 Dist. restrs. and SS energy: 6.418 (S_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: 389 Temperature: 1.050000 Total energy: -1046.017814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.017814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.872551 (E_RNA) where: Base-Base interactions energy: -718.289 where: short stacking energy: -298.408 Base-Backbone interact. energy: -0.895 local terms energy: -333.688249 where: bonds (distance) C4'-P energy: -55.196 bonds (distance) P-C4' energy: -61.413 flat angles C4'-P-C4' energy: -78.359 flat angles P-C4'-P energy: -52.779 tors. eta vs tors. theta energy: -85.942 Dist. restrs. and SS energy: 6.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -970.949007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.949007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.814248 (E_RNA) where: Base-Base interactions energy: -671.857 where: short stacking energy: -275.157 Base-Backbone interact. energy: -1.316 local terms energy: -304.641162 where: bonds (distance) C4'-P energy: -55.329 bonds (distance) P-C4' energy: -64.586 flat angles C4'-P-C4' energy: -64.258 flat angles P-C4'-P energy: -44.073 tors. eta vs tors. theta energy: -76.396 Dist. restrs. and SS energy: 6.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -918.231521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.231521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.273123 (E_RNA) where: Base-Base interactions energy: -612.715 where: short stacking energy: -261.053 Base-Backbone interact. energy: -1.254 local terms energy: -310.303764 where: bonds (distance) C4'-P energy: -57.766 bonds (distance) P-C4' energy: -59.935 flat angles C4'-P-C4' energy: -65.407 flat angles P-C4'-P energy: -47.821 tors. eta vs tors. theta energy: -79.374 Dist. restrs. and SS energy: 6.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -859.172877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.172877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.613715 (E_RNA) where: Base-Base interactions energy: -601.050 where: short stacking energy: -250.578 Base-Backbone interact. energy: -0.480 local terms energy: -261.083724 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -51.057 flat angles C4'-P-C4' energy: -60.664 flat angles P-C4'-P energy: -40.206 tors. eta vs tors. theta energy: -62.515 Dist. restrs. and SS energy: 3.441 (S_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: 389 Temperature: 1.250000 Total energy: -866.803887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.803887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.604307 (E_RNA) where: Base-Base interactions energy: -593.041 where: short stacking energy: -245.947 Base-Backbone interact. energy: -0.059 local terms energy: -275.504608 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -64.384 flat angles C4'-P-C4' energy: -57.785 flat angles P-C4'-P energy: -44.447 tors. eta vs tors. theta energy: -67.787 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: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -765.783824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.783824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.046271 (E_RNA) where: Base-Base interactions energy: -519.426 where: short stacking energy: -208.950 Base-Backbone interact. energy: 6.109 local terms energy: -254.729567 where: bonds (distance) C4'-P energy: -60.130 bonds (distance) P-C4' energy: -58.948 flat angles C4'-P-C4' energy: -52.675 flat angles P-C4'-P energy: -41.896 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -710.918874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.918874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.012962 (E_RNA) where: Base-Base interactions energy: -475.923 where: short stacking energy: -199.830 Base-Backbone interact. energy: -0.445 local terms energy: -238.644667 where: bonds (distance) C4'-P energy: -50.292 bonds (distance) P-C4' energy: -58.230 flat angles C4'-P-C4' energy: -43.967 flat angles P-C4'-P energy: -44.988 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. 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: -1135.606609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.606609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.370041 (E_RNA) where: Base-Base interactions energy: -790.563 where: short stacking energy: -331.803 Base-Backbone interact. energy: -2.322 local terms energy: -349.484739 where: bonds (distance) C4'-P energy: -68.180 bonds (distance) P-C4' energy: -67.887 flat angles C4'-P-C4' energy: -68.407 flat angles P-C4'-P energy: -50.359 tors. eta vs tors. theta energy: -94.651 Dist. restrs. and SS energy: 6.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1100.476977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.476977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.563375 (E_RNA) where: Base-Base interactions energy: -762.264 where: short stacking energy: -318.636 Base-Backbone interact. energy: -0.170 local terms energy: -344.129324 where: bonds (distance) C4'-P energy: -63.144 bonds (distance) P-C4' energy: -63.839 flat angles C4'-P-C4' energy: -73.990 flat angles P-C4'-P energy: -48.424 tors. eta vs tors. theta energy: -94.733 Dist. restrs. and SS energy: 6.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1058.416263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.416263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.889021 (E_RNA) where: Base-Base interactions energy: -733.931 where: short stacking energy: -315.007 Base-Backbone interact. energy: -1.054 local terms energy: -329.903451 where: bonds (distance) C4'-P energy: -58.294 bonds (distance) P-C4' energy: -66.484 flat angles C4'-P-C4' energy: -66.145 flat angles P-C4'-P energy: -47.657 tors. eta vs tors. theta energy: -91.324 Dist. restrs. and SS energy: 6.473 (S_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: 390 Temperature: 1.050000 Total energy: -1037.841920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.841920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.589758 (E_RNA) where: Base-Base interactions energy: -721.166 where: short stacking energy: -293.671 Base-Backbone interact. energy: -0.549 local terms energy: -322.875472 where: bonds (distance) C4'-P energy: -55.241 bonds (distance) P-C4' energy: -64.628 flat angles C4'-P-C4' energy: -63.831 flat angles P-C4'-P energy: -53.852 tors. eta vs tors. theta energy: -85.324 Dist. restrs. and SS energy: 6.748 (S_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: 390 Temperature: 1.100000 Total energy: -936.481794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.481794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.409591 (E_RNA) where: Base-Base interactions energy: -631.597 where: short stacking energy: -274.572 Base-Backbone interact. energy: -0.644 local terms energy: -310.168640 where: bonds (distance) C4'-P energy: -51.566 bonds (distance) P-C4' energy: -65.987 flat angles C4'-P-C4' energy: -66.428 flat angles P-C4'-P energy: -47.113 tors. eta vs tors. theta energy: -79.074 Dist. restrs. and SS energy: 5.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -943.566600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.566600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.780828 (E_RNA) where: Base-Base interactions energy: -660.520 where: short stacking energy: -270.205 Base-Backbone interact. energy: -1.049 local terms energy: -289.211906 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -64.791 flat angles C4'-P-C4' energy: -64.191 flat angles P-C4'-P energy: -33.673 tors. eta vs tors. theta energy: -81.093 Dist. restrs. and SS energy: 7.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -890.534133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.534133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.692008 (E_RNA) where: Base-Base interactions energy: -620.397 where: short stacking energy: -256.391 Base-Backbone interact. energy: -0.940 local terms energy: -271.355479 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -61.184 flat angles P-C4'-P energy: -43.766 tors. eta vs tors. theta energy: -68.086 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -823.927153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.927153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.089260 (E_RNA) where: Base-Base interactions energy: -562.593 where: short stacking energy: -230.716 Base-Backbone interact. energy: -1.631 local terms energy: -264.864854 where: bonds (distance) C4'-P energy: -51.361 bonds (distance) P-C4' energy: -61.300 flat angles C4'-P-C4' energy: -57.890 flat angles P-C4'-P energy: -41.654 tors. eta vs tors. theta energy: -52.661 Dist. restrs. and SS energy: 5.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -789.487199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.487199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.585261 (E_RNA) where: Base-Base interactions energy: -546.663 where: short stacking energy: -210.225 Base-Backbone interact. energy: -0.172 local terms energy: -244.750937 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -50.784 flat angles C4'-P-C4' energy: -66.711 flat angles P-C4'-P energy: -35.980 tors. eta vs tors. theta energy: -55.067 Dist. restrs. and SS energy: 2.098 (S_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: 390 Temperature: 1.350000 Total energy: -717.665879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.665879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.842637 (E_RNA) where: Base-Base interactions energy: -469.865 where: short stacking energy: -203.107 Base-Backbone interact. energy: -0.427 local terms energy: -250.550669 where: bonds (distance) C4'-P energy: -56.559 bonds (distance) P-C4' energy: -57.536 flat angles C4'-P-C4' energy: -65.761 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -35.690 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. 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: -1143.361608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.361608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.306053 (E_RNA) where: Base-Base interactions energy: -821.547 where: short stacking energy: -328.467 Base-Backbone interact. energy: -1.367 local terms energy: -326.391625 where: bonds (distance) C4'-P energy: -58.775 bonds (distance) P-C4' energy: -59.280 flat angles C4'-P-C4' energy: -61.750 flat angles P-C4'-P energy: -47.573 tors. eta vs tors. theta energy: -99.013 Dist. restrs. and SS energy: 5.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1087.668520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.668520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.801408 (E_RNA) where: Base-Base interactions energy: -750.665 where: short stacking energy: -308.454 Base-Backbone interact. energy: -0.741 local terms energy: -343.395750 where: bonds (distance) C4'-P energy: -67.768 bonds (distance) P-C4' energy: -60.976 flat angles C4'-P-C4' energy: -72.705 flat angles P-C4'-P energy: -52.445 tors. eta vs tors. theta energy: -89.501 Dist. restrs. and SS energy: 7.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1056.731392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.731392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.886026 (E_RNA) where: Base-Base interactions energy: -722.371 where: short stacking energy: -306.754 Base-Backbone interact. energy: -0.777 local terms energy: -339.737984 where: bonds (distance) C4'-P energy: -66.136 bonds (distance) P-C4' energy: -64.007 flat angles C4'-P-C4' energy: -77.822 flat angles P-C4'-P energy: -49.616 tors. eta vs tors. theta energy: -82.156 Dist. restrs. and SS energy: 6.155 (S_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: 391 Temperature: 1.050000 Total energy: -1016.771731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.771731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.539272 (E_RNA) where: Base-Base interactions energy: -702.992 where: short stacking energy: -305.948 Base-Backbone interact. energy: -0.976 local terms energy: -319.570408 where: bonds (distance) C4'-P energy: -51.376 bonds (distance) P-C4' energy: -59.408 flat angles C4'-P-C4' energy: -68.738 flat angles P-C4'-P energy: -53.020 tors. eta vs tors. theta energy: -87.029 Dist. restrs. and SS energy: 6.768 (S_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: 391 Temperature: 1.100000 Total energy: -960.808180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.808180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.147658 (E_RNA) where: Base-Base interactions energy: -659.744 where: short stacking energy: -280.739 Base-Backbone interact. energy: 0.203 local terms energy: -306.606645 where: bonds (distance) C4'-P energy: -59.301 bonds (distance) P-C4' energy: -54.121 flat angles C4'-P-C4' energy: -64.693 flat angles P-C4'-P energy: -53.809 tors. eta vs tors. theta energy: -74.682 Dist. restrs. and SS energy: 5.339 (S_DIST_RNA) chem. 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: -949.604960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.604960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.081084 (E_RNA) where: Base-Base interactions energy: -653.049 where: short stacking energy: -256.876 Base-Backbone interact. energy: -0.927 local terms energy: -305.105193 where: bonds (distance) C4'-P energy: -49.878 bonds (distance) P-C4' energy: -70.153 flat angles C4'-P-C4' energy: -60.079 flat angles P-C4'-P energy: -49.815 tors. eta vs tors. theta energy: -75.180 Dist. restrs. and SS energy: 9.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -888.736041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.736041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.185834 (E_RNA) where: Base-Base interactions energy: -597.685 where: short stacking energy: -263.831 Base-Backbone interact. energy: 1.099 local terms energy: -294.599813 where: bonds (distance) C4'-P energy: -49.604 bonds (distance) P-C4' energy: -62.766 flat angles C4'-P-C4' energy: -71.136 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -76.796 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -803.975161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.975161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.577744 (E_RNA) where: Base-Base interactions energy: -527.140 where: short stacking energy: -232.348 Base-Backbone interact. energy: -0.906 local terms energy: -281.531376 where: bonds (distance) C4'-P energy: -59.553 bonds (distance) P-C4' energy: -54.893 flat angles C4'-P-C4' energy: -61.487 flat angles P-C4'-P energy: -43.002 tors. eta vs tors. theta energy: -62.596 Dist. restrs. and SS energy: 5.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -791.815964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.815964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.848998 (E_RNA) where: Base-Base interactions energy: -542.250 where: short stacking energy: -206.292 Base-Backbone interact. energy: 0.525 local terms energy: -252.123695 where: bonds (distance) C4'-P energy: -51.001 bonds (distance) P-C4' energy: -51.585 flat angles C4'-P-C4' energy: -61.042 flat angles P-C4'-P energy: -41.770 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 2.033 (S_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: 391 Temperature: 1.350000 Total energy: -696.694801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.694801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.326131 (E_RNA) where: Base-Base interactions energy: -478.361 where: short stacking energy: -198.163 Base-Backbone interact. energy: -2.147 local terms energy: -219.818063 where: bonds (distance) C4'-P energy: -53.281 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -54.050 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -39.437 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. 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: -1138.700709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.700709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.204567 (E_RNA) where: Base-Base interactions energy: -802.404 where: short stacking energy: -320.294 Base-Backbone interact. energy: -1.186 local terms energy: -341.614781 where: bonds (distance) C4'-P energy: -59.983 bonds (distance) P-C4' energy: -69.651 flat angles C4'-P-C4' energy: -69.208 flat angles P-C4'-P energy: -52.331 tors. eta vs tors. theta energy: -90.442 Dist. restrs. and SS energy: 6.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1099.352508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.352508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.417006 (E_RNA) where: Base-Base interactions energy: -768.866 where: short stacking energy: -314.789 Base-Backbone interact. energy: -0.542 local terms energy: -336.008865 where: bonds (distance) C4'-P energy: -69.154 bonds (distance) P-C4' energy: -58.827 flat angles C4'-P-C4' energy: -71.655 flat angles P-C4'-P energy: -49.898 tors. eta vs tors. theta energy: -86.474 Dist. restrs. and SS energy: 6.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1065.213747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.213747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.311766 (E_RNA) where: Base-Base interactions energy: -737.491 where: short stacking energy: -318.361 Base-Backbone interact. energy: 0.051 local terms energy: -334.871786 where: bonds (distance) C4'-P energy: -67.045 bonds (distance) P-C4' energy: -60.556 flat angles C4'-P-C4' energy: -63.286 flat angles P-C4'-P energy: -43.651 tors. eta vs tors. theta energy: -100.333 Dist. restrs. and SS energy: 7.098 (S_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: 392 Temperature: 1.050000 Total energy: -1020.274598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.274598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.096559 (E_RNA) where: Base-Base interactions energy: -706.411 where: short stacking energy: -300.454 Base-Backbone interact. energy: -0.593 local terms energy: -321.091672 where: bonds (distance) C4'-P energy: -62.460 bonds (distance) P-C4' energy: -50.635 flat angles C4'-P-C4' energy: -68.054 flat angles P-C4'-P energy: -47.734 tors. eta vs tors. theta energy: -92.209 Dist. restrs. and SS energy: 7.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -935.341190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.341190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.893264 (E_RNA) where: Base-Base interactions energy: -653.368 where: short stacking energy: -278.110 Base-Backbone interact. energy: -0.524 local terms energy: -288.001603 where: bonds (distance) C4'-P energy: -54.972 bonds (distance) P-C4' energy: -58.510 flat angles C4'-P-C4' energy: -65.334 flat angles P-C4'-P energy: -36.180 tors. eta vs tors. theta energy: -73.006 Dist. restrs. and SS energy: 6.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -900.281803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.281803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.097017 (E_RNA) where: Base-Base interactions energy: -637.170 where: short stacking energy: -276.332 Base-Backbone interact. energy: 0.255 local terms energy: -270.182109 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -52.228 flat angles C4'-P-C4' energy: -68.562 flat angles P-C4'-P energy: -35.454 tors. eta vs tors. theta energy: -69.171 Dist. restrs. and SS energy: 6.815 (S_DIST_RNA) chem. 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: -874.997583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.997583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.339064 (E_RNA) where: Base-Base interactions energy: -591.629 where: short stacking energy: -240.243 Base-Backbone interact. energy: -0.440 local terms energy: -290.269734 where: bonds (distance) C4'-P energy: -50.322 bonds (distance) P-C4' energy: -58.641 flat angles C4'-P-C4' energy: -62.319 flat angles P-C4'-P energy: -49.471 tors. eta vs tors. theta energy: -69.517 Dist. restrs. and SS energy: 7.341 (S_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: 392 Temperature: 1.250000 Total energy: -882.327741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.327741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.564184 (E_RNA) where: Base-Base interactions energy: -592.543 where: short stacking energy: -243.350 Base-Backbone interact. energy: 0.111 local terms energy: -291.132487 where: bonds (distance) C4'-P energy: -55.713 bonds (distance) P-C4' energy: -55.304 flat angles C4'-P-C4' energy: -62.512 flat angles P-C4'-P energy: -48.567 tors. eta vs tors. theta energy: -69.037 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -766.420429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.420429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.315978 (E_RNA) where: Base-Base interactions energy: -524.335 where: short stacking energy: -226.511 Base-Backbone interact. energy: -1.949 local terms energy: -241.032238 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -53.587 flat angles C4'-P-C4' energy: -66.244 flat angles P-C4'-P energy: -45.941 tors. eta vs tors. theta energy: -45.215 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -702.942706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.942706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.774053 (E_RNA) where: Base-Base interactions energy: -479.595 where: short stacking energy: -204.394 Base-Backbone interact. energy: -0.914 local terms energy: -230.264545 where: bonds (distance) C4'-P energy: -49.495 bonds (distance) P-C4' energy: -49.456 flat angles C4'-P-C4' energy: -49.144 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 7.831 (S_DIST_RNA) chem. 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: -1160.031665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.031665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.475133 (E_RNA) where: Base-Base interactions energy: -820.399 where: short stacking energy: -312.729 Base-Backbone interact. energy: -2.004 local terms energy: -344.071779 where: bonds (distance) C4'-P energy: -60.384 bonds (distance) P-C4' energy: -67.739 flat angles C4'-P-C4' energy: -71.166 flat angles P-C4'-P energy: -51.402 tors. eta vs tors. theta energy: -93.382 Dist. restrs. and SS energy: 6.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1092.237200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.237200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.854005 (E_RNA) where: Base-Base interactions energy: -764.993 where: short stacking energy: -313.246 Base-Backbone interact. energy: -1.266 local terms energy: -331.595619 where: bonds (distance) C4'-P energy: -63.196 bonds (distance) P-C4' energy: -63.284 flat angles C4'-P-C4' energy: -70.130 flat angles P-C4'-P energy: -50.254 tors. eta vs tors. theta energy: -84.731 Dist. restrs. and SS energy: 5.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1079.031113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.031113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.683958 (E_RNA) where: Base-Base interactions energy: -739.080 where: short stacking energy: -314.240 Base-Backbone interact. energy: -2.115 local terms energy: -345.489057 where: bonds (distance) C4'-P energy: -59.015 bonds (distance) P-C4' energy: -70.575 flat angles C4'-P-C4' energy: -69.745 flat angles P-C4'-P energy: -51.208 tors. eta vs tors. theta energy: -94.947 Dist. restrs. and SS energy: 7.653 (S_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: 393 Temperature: 1.050000 Total energy: -1030.873563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.873563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.676419 (E_RNA) where: Base-Base interactions energy: -702.914 where: short stacking energy: -308.832 Base-Backbone interact. energy: -1.049 local terms energy: -333.713633 where: bonds (distance) C4'-P energy: -64.891 bonds (distance) P-C4' energy: -62.661 flat angles C4'-P-C4' energy: -68.568 flat angles P-C4'-P energy: -50.580 tors. eta vs tors. theta energy: -87.014 Dist. restrs. and SS energy: 6.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -924.861704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.861704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.906016 (E_RNA) where: Base-Base interactions energy: -609.080 where: short stacking energy: -267.423 Base-Backbone interact. energy: 1.725 local terms energy: -324.550712 where: bonds (distance) C4'-P energy: -62.910 bonds (distance) P-C4' energy: -65.153 flat angles C4'-P-C4' energy: -74.265 flat angles P-C4'-P energy: -44.958 tors. eta vs tors. theta energy: -77.265 Dist. restrs. and SS energy: 7.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -917.456745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.456745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.058808 (E_RNA) where: Base-Base interactions energy: -630.214 where: short stacking energy: -270.125 Base-Backbone interact. energy: -3.455 local terms energy: -292.389414 where: bonds (distance) C4'-P energy: -59.004 bonds (distance) P-C4' energy: -52.222 flat angles C4'-P-C4' energy: -63.975 flat angles P-C4'-P energy: -44.089 tors. eta vs tors. theta energy: -73.099 Dist. restrs. and SS energy: 8.602 (S_DIST_RNA) chem. 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: -863.821445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.821445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.023635 (E_RNA) where: Base-Base interactions energy: -604.902 where: short stacking energy: -250.878 Base-Backbone interact. energy: -0.715 local terms energy: -265.407411 where: bonds (distance) C4'-P energy: -53.438 bonds (distance) P-C4' energy: -60.480 flat angles C4'-P-C4' energy: -52.128 flat angles P-C4'-P energy: -40.569 tors. eta vs tors. theta energy: -58.793 Dist. restrs. and SS energy: 7.202 (S_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: 393 Temperature: 1.250000 Total energy: -870.945306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.945306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.885373 (E_RNA) where: Base-Base interactions energy: -616.890 where: short stacking energy: -257.955 Base-Backbone interact. energy: -2.524 local terms energy: -253.471296 where: bonds (distance) C4'-P energy: -45.422 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -58.331 flat angles P-C4'-P energy: -44.978 tors. eta vs tors. theta energy: -60.285 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -812.627701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.627701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.827998 (E_RNA) where: Base-Base interactions energy: -547.480 where: short stacking energy: -234.753 Base-Backbone interact. energy: -1.624 local terms energy: -264.724253 where: bonds (distance) C4'-P energy: -57.402 bonds (distance) P-C4' energy: -43.830 flat angles C4'-P-C4' energy: -58.990 flat angles P-C4'-P energy: -43.847 tors. eta vs tors. theta energy: -60.656 Dist. restrs. and SS energy: 1.200 (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: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -685.033281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.033281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.062901 (E_RNA) where: Base-Base interactions energy: -464.270 where: short stacking energy: -183.827 Base-Backbone interact. energy: -0.509 local terms energy: -230.283748 where: bonds (distance) C4'-P energy: -52.581 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -50.694 flat angles P-C4'-P energy: -37.083 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: 10.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1134.589872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.589872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.372628 (E_RNA) where: Base-Base interactions energy: -800.939 where: short stacking energy: -310.121 Base-Backbone interact. energy: -1.103 local terms energy: -340.331106 where: bonds (distance) C4'-P energy: -65.792 bonds (distance) P-C4' energy: -69.464 flat angles C4'-P-C4' energy: -63.856 flat angles P-C4'-P energy: -51.913 tors. eta vs tors. theta energy: -89.305 Dist. restrs. and SS energy: 7.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1127.373107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.373107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.472006 (E_RNA) where: Base-Base interactions energy: -788.375 where: short stacking energy: -300.515 Base-Backbone interact. energy: -1.863 local terms energy: -344.234404 where: bonds (distance) C4'-P energy: -62.263 bonds (distance) P-C4' energy: -65.507 flat angles C4'-P-C4' energy: -73.912 flat angles P-C4'-P energy: -54.345 tors. eta vs tors. theta energy: -88.207 Dist. restrs. and SS energy: 7.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1063.449604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.449604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.248494 (E_RNA) where: Base-Base interactions energy: -721.148 where: short stacking energy: -282.760 Base-Backbone interact. energy: -1.055 local terms energy: -347.046099 where: bonds (distance) C4'-P energy: -60.446 bonds (distance) P-C4' energy: -68.920 flat angles C4'-P-C4' energy: -75.118 flat angles P-C4'-P energy: -54.427 tors. eta vs tors. theta energy: -88.135 Dist. restrs. and SS energy: 5.799 (S_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: 394 Temperature: 1.050000 Total energy: -1048.920559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.920559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.325407 (E_RNA) where: Base-Base interactions energy: -724.973 where: short stacking energy: -309.895 Base-Backbone interact. energy: -0.840 local terms energy: -329.512228 where: bonds (distance) C4'-P energy: -54.347 bonds (distance) P-C4' energy: -69.575 flat angles C4'-P-C4' energy: -66.157 flat angles P-C4'-P energy: -45.091 tors. eta vs tors. theta energy: -94.342 Dist. restrs. and SS energy: 6.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -918.019930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.019930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.704725 (E_RNA) where: Base-Base interactions energy: -626.524 where: short stacking energy: -273.944 Base-Backbone interact. energy: -0.318 local terms energy: -297.862889 where: bonds (distance) C4'-P energy: -53.920 bonds (distance) P-C4' energy: -65.069 flat angles C4'-P-C4' energy: -55.774 flat angles P-C4'-P energy: -42.347 tors. eta vs tors. theta energy: -80.753 Dist. restrs. and SS energy: 6.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -914.645718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.645718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.416452 (E_RNA) where: Base-Base interactions energy: -622.476 where: short stacking energy: -275.704 Base-Backbone interact. energy: 0.622 local terms energy: -299.562921 where: bonds (distance) C4'-P energy: -59.901 bonds (distance) P-C4' energy: -58.159 flat angles C4'-P-C4' energy: -51.598 flat angles P-C4'-P energy: -46.425 tors. eta vs tors. theta energy: -83.481 Dist. restrs. and SS energy: 6.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -896.606275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.606275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.753912 (E_RNA) where: Base-Base interactions energy: -614.046 where: short stacking energy: -266.643 Base-Backbone interact. energy: -1.840 local terms energy: -285.867759 where: bonds (distance) C4'-P energy: -44.195 bonds (distance) P-C4' energy: -63.940 flat angles C4'-P-C4' energy: -66.160 flat angles P-C4'-P energy: -34.645 tors. eta vs tors. theta energy: -76.927 Dist. restrs. and SS energy: 5.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -853.177475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.177475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.502173 (E_RNA) where: Base-Base interactions energy: -582.740 where: short stacking energy: -254.366 Base-Backbone interact. energy: -0.235 local terms energy: -276.526602 where: bonds (distance) C4'-P energy: -50.098 bonds (distance) P-C4' energy: -51.882 flat angles C4'-P-C4' energy: -56.792 flat angles P-C4'-P energy: -49.842 tors. eta vs tors. theta energy: -67.912 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -795.060673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.060673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.917147 (E_RNA) where: Base-Base interactions energy: -540.021 where: short stacking energy: -236.347 Base-Backbone interact. energy: -0.832 local terms energy: -255.063896 where: bonds (distance) C4'-P energy: -54.186 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -56.966 flat angles P-C4'-P energy: -39.140 tors. eta vs tors. theta energy: -60.654 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -706.090162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.090162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.796261 (E_RNA) where: Base-Base interactions energy: -500.152 where: short stacking energy: -206.586 Base-Backbone interact. energy: -1.141 local terms energy: -213.502460 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -43.803 flat angles C4'-P-C4' energy: -57.938 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 8.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1118.512743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.512743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.811920 (E_RNA) where: Base-Base interactions energy: -786.228 where: short stacking energy: -313.392 Base-Backbone interact. energy: -0.803 local terms energy: -337.781164 where: bonds (distance) C4'-P energy: -61.368 bonds (distance) P-C4' energy: -65.986 flat angles C4'-P-C4' energy: -71.237 flat angles P-C4'-P energy: -51.263 tors. eta vs tors. theta energy: -87.927 Dist. restrs. and SS energy: 6.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1131.740292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.740292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.349144 (E_RNA) where: Base-Base interactions energy: -791.338 where: short stacking energy: -326.154 Base-Backbone interact. energy: -2.018 local terms energy: -345.993103 where: bonds (distance) C4'-P energy: -60.664 bonds (distance) P-C4' energy: -65.643 flat angles C4'-P-C4' energy: -71.574 flat angles P-C4'-P energy: -50.686 tors. eta vs tors. theta energy: -97.427 Dist. restrs. and SS energy: 7.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1047.792866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.792866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.382328 (E_RNA) where: Base-Base interactions energy: -720.280 where: short stacking energy: -309.735 Base-Backbone interact. energy: -0.430 local terms energy: -333.672334 where: bonds (distance) C4'-P energy: -57.056 bonds (distance) P-C4' energy: -65.286 flat angles C4'-P-C4' energy: -69.571 flat angles P-C4'-P energy: -46.115 tors. eta vs tors. theta energy: -95.644 Dist. restrs. and SS energy: 6.589 (S_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: 395 Temperature: 1.050000 Total energy: -1033.576137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.576137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.922493 (E_RNA) where: Base-Base interactions energy: -730.078 where: short stacking energy: -314.113 Base-Backbone interact. energy: -1.123 local terms energy: -308.721067 where: bonds (distance) C4'-P energy: -54.592 bonds (distance) P-C4' energy: -52.532 flat angles C4'-P-C4' energy: -64.511 flat angles P-C4'-P energy: -42.628 tors. eta vs tors. theta energy: -94.458 Dist. restrs. and SS energy: 6.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -960.394455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.394455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.297068 (E_RNA) where: Base-Base interactions energy: -650.206 where: short stacking energy: -299.135 Base-Backbone interact. energy: -0.114 local terms energy: -317.977161 where: bonds (distance) C4'-P energy: -61.396 bonds (distance) P-C4' energy: -66.057 flat angles C4'-P-C4' energy: -67.029 flat angles P-C4'-P energy: -43.887 tors. eta vs tors. theta energy: -79.608 Dist. restrs. and SS energy: 7.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -957.119126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.119126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.075091 (E_RNA) where: Base-Base interactions energy: -662.829 where: short stacking energy: -255.599 Base-Backbone interact. energy: -0.594 local terms energy: -300.651957 where: bonds (distance) C4'-P energy: -55.073 bonds (distance) P-C4' energy: -62.938 flat angles C4'-P-C4' energy: -58.490 flat angles P-C4'-P energy: -46.509 tors. eta vs tors. theta energy: -77.641 Dist. restrs. and SS energy: 6.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -893.122106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.122106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.916465 (E_RNA) where: Base-Base interactions energy: -622.732 where: short stacking energy: -268.137 Base-Backbone interact. energy: -0.950 local terms energy: -274.234584 where: bonds (distance) C4'-P energy: -54.455 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -66.117 flat angles P-C4'-P energy: -45.192 tors. eta vs tors. theta energy: -64.498 Dist. restrs. and SS energy: 4.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -820.446080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.446080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.102580 (E_RNA) where: Base-Base interactions energy: -568.823 where: short stacking energy: -247.549 Base-Backbone interact. energy: -0.216 local terms energy: -262.063542 where: bonds (distance) C4'-P energy: -63.991 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -59.768 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -59.437 Dist. restrs. and SS energy: 10.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -796.093409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.093409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.131335 (E_RNA) where: Base-Base interactions energy: -547.908 where: short stacking energy: -225.222 Base-Backbone interact. energy: -0.841 local terms energy: -249.381741 where: bonds (distance) C4'-P energy: -53.668 bonds (distance) P-C4' energy: -54.643 flat angles C4'-P-C4' energy: -47.508 flat angles P-C4'-P energy: -39.281 tors. eta vs tors. theta energy: -54.283 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -695.255040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.255040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.111362 (E_RNA) where: Base-Base interactions energy: -477.409 where: short stacking energy: -202.819 Base-Backbone interact. energy: -0.714 local terms energy: -220.988243 where: bonds (distance) C4'-P energy: -55.839 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -57.012 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -38.714 Dist. restrs. and SS energy: 3.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1134.447621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.447621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.580892 (E_RNA) where: Base-Base interactions energy: -796.696 where: short stacking energy: -335.050 Base-Backbone interact. energy: -0.273 local terms energy: -344.612400 where: bonds (distance) C4'-P energy: -60.159 bonds (distance) P-C4' energy: -63.674 flat angles C4'-P-C4' energy: -74.084 flat angles P-C4'-P energy: -52.301 tors. eta vs tors. theta energy: -94.395 Dist. restrs. and SS energy: 7.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1119.276569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.276569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.951922 (E_RNA) where: Base-Base interactions energy: -788.149 where: short stacking energy: -318.457 Base-Backbone interact. energy: 0.498 local terms energy: -338.301303 where: bonds (distance) C4'-P energy: -60.682 bonds (distance) P-C4' energy: -61.888 flat angles C4'-P-C4' energy: -71.362 flat angles P-C4'-P energy: -51.078 tors. eta vs tors. theta energy: -93.291 Dist. restrs. and SS energy: 6.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1069.432714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.432714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.660434 (E_RNA) where: Base-Base interactions energy: -749.479 where: short stacking energy: -323.031 Base-Backbone interact. energy: -0.564 local terms energy: -325.616980 where: bonds (distance) C4'-P energy: -59.803 bonds (distance) P-C4' energy: -58.485 flat angles C4'-P-C4' energy: -70.701 flat angles P-C4'-P energy: -47.298 tors. eta vs tors. theta energy: -89.330 Dist. restrs. and SS energy: 6.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1030.882294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.882294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.906121 (E_RNA) where: Base-Base interactions energy: -711.791 where: short stacking energy: -292.877 Base-Backbone interact. energy: 1.044 local terms energy: -327.159136 where: bonds (distance) C4'-P energy: -55.974 bonds (distance) P-C4' energy: -59.329 flat angles C4'-P-C4' energy: -64.833 flat angles P-C4'-P energy: -54.358 tors. eta vs tors. theta energy: -92.665 Dist. restrs. and SS energy: 7.024 (S_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: 396 Temperature: 1.100000 Total energy: -978.400990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.400990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.905121 (E_RNA) where: Base-Base interactions energy: -680.622 where: short stacking energy: -281.440 Base-Backbone interact. energy: -1.530 local terms energy: -303.752441 where: bonds (distance) C4'-P energy: -54.800 bonds (distance) P-C4' energy: -64.791 flat angles C4'-P-C4' energy: -65.676 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -85.962 Dist. restrs. and SS energy: 7.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -933.269827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.269827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.548278 (E_RNA) where: Base-Base interactions energy: -627.272 where: short stacking energy: -266.067 Base-Backbone interact. energy: -1.390 local terms energy: -308.886167 where: bonds (distance) C4'-P energy: -60.518 bonds (distance) P-C4' energy: -52.803 flat angles C4'-P-C4' energy: -67.912 flat angles P-C4'-P energy: -50.634 tors. eta vs tors. theta energy: -77.018 Dist. restrs. and SS energy: 4.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -895.388311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.388311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.054140 (E_RNA) where: Base-Base interactions energy: -620.609 where: short stacking energy: -254.477 Base-Backbone interact. energy: -1.581 local terms energy: -279.864283 where: bonds (distance) C4'-P energy: -52.880 bonds (distance) P-C4' energy: -46.807 flat angles C4'-P-C4' energy: -68.555 flat angles P-C4'-P energy: -44.078 tors. eta vs tors. theta energy: -67.545 Dist. restrs. and SS energy: 6.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -794.295859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.295859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.644228 (E_RNA) where: Base-Base interactions energy: -557.407 where: short stacking energy: -225.661 Base-Backbone interact. energy: 1.103 local terms energy: -246.340168 where: bonds (distance) C4'-P energy: -56.859 bonds (distance) P-C4' energy: -58.750 flat angles C4'-P-C4' energy: -45.140 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -56.152 Dist. restrs. and SS energy: 8.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -822.448520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.448520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.479416 (E_RNA) where: Base-Base interactions energy: -559.640 where: short stacking energy: -222.408 Base-Backbone interact. energy: 8.514 local terms energy: -273.353319 where: bonds (distance) C4'-P energy: -52.029 bonds (distance) P-C4' energy: -61.175 flat angles C4'-P-C4' energy: -61.472 flat angles P-C4'-P energy: -43.159 tors. eta vs tors. theta energy: -55.519 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -714.249505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.249505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.862772 (E_RNA) where: Base-Base interactions energy: -498.695 where: short stacking energy: -203.711 Base-Backbone interact. energy: -1.719 local terms energy: -220.448510 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -51.307 flat angles C4'-P-C4' energy: -45.200 flat angles P-C4'-P energy: -44.588 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: 6.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1145.139348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.139348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.646205 (E_RNA) where: Base-Base interactions energy: -793.236 where: short stacking energy: -338.592 Base-Backbone interact. energy: -0.369 local terms energy: -358.041560 where: bonds (distance) C4'-P energy: -71.415 bonds (distance) P-C4' energy: -60.458 flat angles C4'-P-C4' energy: -72.686 flat angles P-C4'-P energy: -52.055 tors. eta vs tors. theta energy: -101.428 Dist. restrs. and SS energy: 6.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1108.546315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.546315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.277356 (E_RNA) where: Base-Base interactions energy: -759.219 where: short stacking energy: -306.262 Base-Backbone interact. energy: -2.140 local terms energy: -352.918842 where: bonds (distance) C4'-P energy: -66.885 bonds (distance) P-C4' energy: -67.605 flat angles C4'-P-C4' energy: -76.760 flat angles P-C4'-P energy: -48.347 tors. eta vs tors. theta energy: -93.323 Dist. restrs. and SS energy: 5.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1058.319918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.319918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.817356 (E_RNA) where: Base-Base interactions energy: -743.226 where: short stacking energy: -291.510 Base-Backbone interact. energy: -2.436 local terms energy: -320.154603 where: bonds (distance) C4'-P energy: -61.068 bonds (distance) P-C4' energy: -50.412 flat angles C4'-P-C4' energy: -67.779 flat angles P-C4'-P energy: -54.291 tors. eta vs tors. theta energy: -86.605 Dist. restrs. and SS energy: 7.497 (S_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: 397 Temperature: 1.050000 Total energy: -1022.908786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.908786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.493806 (E_RNA) where: Base-Base interactions energy: -707.346 where: short stacking energy: -295.573 Base-Backbone interact. energy: -0.594 local terms energy: -320.553795 where: bonds (distance) C4'-P energy: -58.559 bonds (distance) P-C4' energy: -49.399 flat angles C4'-P-C4' energy: -71.386 flat angles P-C4'-P energy: -50.445 tors. eta vs tors. theta energy: -90.766 Dist. restrs. and SS energy: 5.585 (S_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: 397 Temperature: 1.100000 Total energy: -997.934228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.934228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.383347 (E_RNA) where: Base-Base interactions energy: -712.940 where: short stacking energy: -289.194 Base-Backbone interact. energy: -1.692 local terms energy: -289.751916 where: bonds (distance) C4'-P energy: -47.953 bonds (distance) P-C4' energy: -59.643 flat angles C4'-P-C4' energy: -65.965 flat angles P-C4'-P energy: -37.352 tors. eta vs tors. theta energy: -78.839 Dist. restrs. and SS energy: 6.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -919.009208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.009208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.560111 (E_RNA) where: Base-Base interactions energy: -633.002 where: short stacking energy: -274.740 Base-Backbone interact. energy: 0.617 local terms energy: -293.175152 where: bonds (distance) C4'-P energy: -54.498 bonds (distance) P-C4' energy: -57.601 flat angles C4'-P-C4' energy: -59.911 flat angles P-C4'-P energy: -41.758 tors. eta vs tors. theta energy: -79.407 Dist. restrs. and SS energy: 6.551 (S_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: 397 Temperature: 1.200000 Total energy: -883.989732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.989732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.311471 (E_RNA) where: Base-Base interactions energy: -613.238 where: short stacking energy: -259.932 Base-Backbone interact. energy: 3.728 local terms energy: -278.801641 where: bonds (distance) C4'-P energy: -53.535 bonds (distance) P-C4' energy: -52.002 flat angles C4'-P-C4' energy: -52.972 flat angles P-C4'-P energy: -46.145 tors. eta vs tors. theta energy: -74.147 Dist. restrs. and SS energy: 4.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -823.690790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.690790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.788950 (E_RNA) where: Base-Base interactions energy: -577.891 where: short stacking energy: -246.155 Base-Backbone interact. energy: 0.528 local terms energy: -247.425660 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -48.728 flat angles C4'-P-C4' energy: -60.560 flat angles P-C4'-P energy: -48.951 tors. eta vs tors. theta energy: -59.540 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -744.382469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.382469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.351708 (E_RNA) where: Base-Base interactions energy: -510.091 where: short stacking energy: -208.636 Base-Backbone interact. energy: -1.553 local terms energy: -233.708059 where: bonds (distance) C4'-P energy: -48.889 bonds (distance) P-C4' energy: -49.150 flat angles C4'-P-C4' energy: -51.595 flat angles P-C4'-P energy: -39.953 tors. eta vs tors. theta energy: -44.120 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -728.658827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.658827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.438687 (E_RNA) where: Base-Base interactions energy: -485.292 where: short stacking energy: -211.132 Base-Backbone interact. energy: -3.770 local terms energy: -243.376952 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -60.170 flat angles C4'-P-C4' energy: -57.292 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -56.242 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1110.636694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.636694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.960560 (E_RNA) where: Base-Base interactions energy: -769.480 where: short stacking energy: -320.626 Base-Backbone interact. energy: -0.021 local terms energy: -348.459666 where: bonds (distance) C4'-P energy: -58.969 bonds (distance) P-C4' energy: -70.651 flat angles C4'-P-C4' energy: -74.182 flat angles P-C4'-P energy: -51.322 tors. eta vs tors. theta energy: -93.336 Dist. restrs. and SS energy: 7.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1112.541380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.541380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.709888 (E_RNA) where: Base-Base interactions energy: -785.053 where: short stacking energy: -328.396 Base-Backbone interact. energy: -0.366 local terms energy: -333.290866 where: bonds (distance) C4'-P energy: -57.051 bonds (distance) P-C4' energy: -58.180 flat angles C4'-P-C4' energy: -75.321 flat angles P-C4'-P energy: -47.976 tors. eta vs tors. theta energy: -94.763 Dist. restrs. and SS energy: 6.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1032.038971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.038971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.934540 (E_RNA) where: Base-Base interactions energy: -723.910 where: short stacking energy: -284.073 Base-Backbone interact. energy: -1.681 local terms energy: -312.343401 where: bonds (distance) C4'-P energy: -61.400 bonds (distance) P-C4' energy: -56.008 flat angles C4'-P-C4' energy: -71.184 flat angles P-C4'-P energy: -43.465 tors. eta vs tors. theta energy: -80.286 Dist. restrs. and SS energy: 5.896 (S_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: 398 Temperature: 1.050000 Total energy: -1043.937024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.937024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.611563 (E_RNA) where: Base-Base interactions energy: -720.081 where: short stacking energy: -312.420 Base-Backbone interact. energy: 2.125 local terms energy: -331.655015 where: bonds (distance) C4'-P energy: -61.876 bonds (distance) P-C4' energy: -48.912 flat angles C4'-P-C4' energy: -76.997 flat angles P-C4'-P energy: -49.364 tors. eta vs tors. theta energy: -94.505 Dist. restrs. and SS energy: 5.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -960.234056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.234056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.589802 (E_RNA) where: Base-Base interactions energy: -658.112 where: short stacking energy: -283.704 Base-Backbone interact. energy: 0.038 local terms energy: -308.516317 where: bonds (distance) C4'-P energy: -64.231 bonds (distance) P-C4' energy: -59.505 flat angles C4'-P-C4' energy: -60.397 flat angles P-C4'-P energy: -45.052 tors. eta vs tors. theta energy: -79.330 Dist. restrs. and SS energy: 6.356 (S_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: 398 Temperature: 1.150000 Total energy: -947.845388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.845388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.950608 (E_RNA) where: Base-Base interactions energy: -651.960 where: short stacking energy: -273.978 Base-Backbone interact. energy: -0.673 local terms energy: -301.317250 where: bonds (distance) C4'-P energy: -56.555 bonds (distance) P-C4' energy: -52.814 flat angles C4'-P-C4' energy: -72.670 flat angles P-C4'-P energy: -39.434 tors. eta vs tors. theta energy: -79.845 Dist. restrs. and SS energy: 6.105 (S_DIST_RNA) chem. 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: -875.014916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.014916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.694289 (E_RNA) where: Base-Base interactions energy: -593.978 where: short stacking energy: -258.142 Base-Backbone interact. energy: -0.231 local terms energy: -281.484755 where: bonds (distance) C4'-P energy: -55.100 bonds (distance) P-C4' energy: -58.589 flat angles C4'-P-C4' energy: -58.709 flat angles P-C4'-P energy: -39.849 tors. eta vs tors. theta energy: -69.237 Dist. restrs. and SS energy: 0.679 (S_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: 398 Temperature: 1.250000 Total energy: -887.719128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.719128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.185832 (E_RNA) where: Base-Base interactions energy: -612.427 where: short stacking energy: -262.239 Base-Backbone interact. energy: -0.147 local terms energy: -279.612465 where: bonds (distance) C4'-P energy: -51.558 bonds (distance) P-C4' energy: -59.294 flat angles C4'-P-C4' energy: -57.991 flat angles P-C4'-P energy: -39.998 tors. eta vs tors. theta energy: -70.771 Dist. restrs. and SS energy: 4.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -754.720179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.720179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.601334 (E_RNA) where: Base-Base interactions energy: -523.217 where: short stacking energy: -216.041 Base-Backbone interact. energy: -0.515 local terms energy: -232.869073 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -57.060 flat angles C4'-P-C4' energy: -55.064 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 1.881 (S_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: 398 Temperature: 1.350000 Total energy: -698.908023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.908023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.947508 (E_RNA) where: Base-Base interactions energy: -472.097 where: short stacking energy: -192.495 Base-Backbone interact. energy: -1.208 local terms energy: -228.642742 where: bonds (distance) C4'-P energy: -48.395 bonds (distance) P-C4' energy: -57.076 flat angles C4'-P-C4' energy: -47.939 flat angles P-C4'-P energy: -37.323 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1133.011654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.011654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.032172 (E_RNA) where: Base-Base interactions energy: -787.208 where: short stacking energy: -334.257 Base-Backbone interact. energy: -1.395 local terms energy: -351.428266 where: bonds (distance) C4'-P energy: -68.918 bonds (distance) P-C4' energy: -54.723 flat angles C4'-P-C4' energy: -77.995 flat angles P-C4'-P energy: -53.910 tors. eta vs tors. theta energy: -95.881 Dist. restrs. and SS energy: 7.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1119.446930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.446930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.851886 (E_RNA) where: Base-Base interactions energy: -769.273 where: short stacking energy: -329.772 Base-Backbone interact. energy: -2.239 local terms energy: -353.340198 where: bonds (distance) C4'-P energy: -60.082 bonds (distance) P-C4' energy: -66.240 flat angles C4'-P-C4' energy: -69.528 flat angles P-C4'-P energy: -61.365 tors. eta vs tors. theta energy: -96.125 Dist. restrs. and SS energy: 5.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1068.258146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.258146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.465007 (E_RNA) where: Base-Base interactions energy: -737.372 where: short stacking energy: -322.594 Base-Backbone interact. energy: -1.414 local terms energy: -335.678873 where: bonds (distance) C4'-P energy: -69.794 bonds (distance) P-C4' energy: -60.670 flat angles C4'-P-C4' energy: -71.705 flat angles P-C4'-P energy: -43.814 tors. eta vs tors. theta energy: -89.696 Dist. restrs. and SS energy: 6.207 (S_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: 399 Temperature: 1.050000 Total energy: -1054.147007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.147007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.581520 (E_RNA) where: Base-Base interactions energy: -731.541 where: short stacking energy: -307.903 Base-Backbone interact. energy: -2.644 local terms energy: -325.396581 where: bonds (distance) C4'-P energy: -53.378 bonds (distance) P-C4' energy: -63.963 flat angles C4'-P-C4' energy: -73.311 flat angles P-C4'-P energy: -51.357 tors. eta vs tors. theta energy: -83.388 Dist. restrs. and SS energy: 5.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -959.184709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.184709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.498531 (E_RNA) where: Base-Base interactions energy: -662.787 where: short stacking energy: -290.227 Base-Backbone interact. energy: -0.132 local terms energy: -302.579949 where: bonds (distance) C4'-P energy: -56.751 bonds (distance) P-C4' energy: -59.673 flat angles C4'-P-C4' energy: -68.384 flat angles P-C4'-P energy: -40.825 tors. eta vs tors. theta energy: -76.946 Dist. restrs. and SS energy: 6.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -926.046167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.046167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.298453 (E_RNA) where: Base-Base interactions energy: -658.283 where: short stacking energy: -263.561 Base-Backbone interact. energy: -0.336 local terms energy: -273.680013 where: bonds (distance) C4'-P energy: -59.098 bonds (distance) P-C4' energy: -55.603 flat angles C4'-P-C4' energy: -67.035 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -63.453 Dist. restrs. and SS energy: 6.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -877.820830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.820830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.055452 (E_RNA) where: Base-Base interactions energy: -588.629 where: short stacking energy: -260.992 Base-Backbone interact. energy: -0.519 local terms energy: -289.907278 where: bonds (distance) C4'-P energy: -55.550 bonds (distance) P-C4' energy: -48.264 flat angles C4'-P-C4' energy: -62.789 flat angles P-C4'-P energy: -44.734 tors. eta vs tors. theta energy: -78.571 Dist. restrs. and SS energy: 1.235 (S_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: 399 Temperature: 1.250000 Total energy: -883.431796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.431796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.000781 (E_RNA) where: Base-Base interactions energy: -615.377 where: short stacking energy: -262.366 Base-Backbone interact. energy: -1.033 local terms energy: -273.589867 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -51.643 flat angles C4'-P-C4' energy: -65.197 flat angles P-C4'-P energy: -37.997 tors. eta vs tors. theta energy: -72.893 Dist. restrs. and SS energy: 6.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -770.984587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.984587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.030601 (E_RNA) where: Base-Base interactions energy: -547.099 where: short stacking energy: -226.373 Base-Backbone interact. energy: 0.064 local terms energy: -225.995889 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -57.791 flat angles C4'-P-C4' energy: -38.565 flat angles P-C4'-P energy: -42.158 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 2.046 (S_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: 399 Temperature: 1.350000 Total energy: -682.690820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.690820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.707516 (E_RNA) where: Base-Base interactions energy: -488.784 where: short stacking energy: -199.772 Base-Backbone interact. energy: -1.529 local terms energy: -198.394888 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -35.356 flat angles C4'-P-C4' energy: -55.670 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -34.461 Dist. restrs. and SS energy: 6.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1140.169586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.169586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.688925 (E_RNA) where: Base-Base interactions energy: -793.456 where: short stacking energy: -320.301 Base-Backbone interact. energy: -1.680 local terms energy: -351.553667 where: bonds (distance) C4'-P energy: -54.963 bonds (distance) P-C4' energy: -74.200 flat angles C4'-P-C4' energy: -76.097 flat angles P-C4'-P energy: -49.113 tors. eta vs tors. theta energy: -97.182 Dist. restrs. and SS energy: 6.519 (S_DIST_RNA) chem. 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: -1124.686498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.686498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.310462 (E_RNA) where: Base-Base interactions energy: -799.079 where: short stacking energy: -309.560 Base-Backbone interact. energy: -1.662 local terms energy: -329.569178 where: bonds (distance) C4'-P energy: -59.551 bonds (distance) P-C4' energy: -49.998 flat angles C4'-P-C4' energy: -72.148 flat angles P-C4'-P energy: -51.942 tors. eta vs tors. theta energy: -95.930 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1058.394179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.394179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.631883 (E_RNA) where: Base-Base interactions energy: -719.084 where: short stacking energy: -321.174 Base-Backbone interact. energy: -2.653 local terms energy: -342.895419 where: bonds (distance) C4'-P energy: -64.218 bonds (distance) P-C4' energy: -66.376 flat angles C4'-P-C4' energy: -66.867 flat angles P-C4'-P energy: -46.657 tors. eta vs tors. theta energy: -98.777 Dist. restrs. and SS energy: 6.238 (S_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: 400 Temperature: 1.050000 Total energy: -1037.327645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.327645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.879316 (E_RNA) where: Base-Base interactions energy: -739.318 where: short stacking energy: -290.055 Base-Backbone interact. energy: -0.699 local terms energy: -303.862857 where: bonds (distance) C4'-P energy: -54.249 bonds (distance) P-C4' energy: -60.042 flat angles C4'-P-C4' energy: -67.584 flat angles P-C4'-P energy: -39.735 tors. eta vs tors. theta energy: -82.253 Dist. restrs. and SS energy: 6.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -945.588921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.588921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.293259 (E_RNA) where: Base-Base interactions energy: -638.536 where: short stacking energy: -270.604 Base-Backbone interact. energy: 1.328 local terms energy: -314.085663 where: bonds (distance) C4'-P energy: -57.314 bonds (distance) P-C4' energy: -66.725 flat angles C4'-P-C4' energy: -63.139 flat angles P-C4'-P energy: -42.809 tors. eta vs tors. theta energy: -84.098 Dist. restrs. and SS energy: 5.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -948.345761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.345761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.682683 (E_RNA) where: Base-Base interactions energy: -672.797 where: short stacking energy: -269.489 Base-Backbone interact. energy: -0.056 local terms energy: -281.829712 where: bonds (distance) C4'-P energy: -62.528 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -60.668 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -81.217 Dist. restrs. and SS energy: 6.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -885.235768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.235768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.520359 (E_RNA) where: Base-Base interactions energy: -605.478 where: short stacking energy: -252.194 Base-Backbone interact. energy: -0.345 local terms energy: -279.697104 where: bonds (distance) C4'-P energy: -46.680 bonds (distance) P-C4' energy: -49.514 flat angles C4'-P-C4' energy: -61.699 flat angles P-C4'-P energy: -52.578 tors. eta vs tors. theta energy: -69.227 Dist. restrs. and SS energy: 0.285 (S_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: -846.558822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.558822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.627090 (E_RNA) where: Base-Base interactions energy: -586.942 where: short stacking energy: -247.040 Base-Backbone interact. energy: 0.115 local terms energy: -265.799604 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -61.555 flat angles C4'-P-C4' energy: -56.531 flat angles P-C4'-P energy: -37.814 tors. eta vs tors. theta energy: -66.018 Dist. restrs. and SS energy: 6.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -771.343371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.343371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.643252 (E_RNA) where: Base-Base interactions energy: -513.664 where: short stacking energy: -223.970 Base-Backbone interact. energy: 0.017 local terms energy: -259.996562 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -64.189 flat angles C4'-P-C4' energy: -56.755 flat angles P-C4'-P energy: -38.417 tors. eta vs tors. theta energy: -53.929 Dist. restrs. and SS energy: 2.300 (S_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: 400 Temperature: 1.350000 Total energy: -716.232331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.232331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.306435 (E_RNA) where: Base-Base interactions energy: -481.293 where: short stacking energy: -189.568 Base-Backbone interact. energy: 0.280 local terms energy: -241.292968 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -56.843 flat angles C4'-P-C4' energy: -58.091 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -44.722 Dist. restrs. and SS energy: 6.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1133.538130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.538130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.906780 (E_RNA) where: Base-Base interactions energy: -799.935 where: short stacking energy: -328.939 Base-Backbone interact. energy: 0.130 local terms energy: -340.102323 where: bonds (distance) C4'-P energy: -60.264 bonds (distance) P-C4' energy: -61.754 flat angles C4'-P-C4' energy: -76.685 flat angles P-C4'-P energy: -46.650 tors. eta vs tors. theta energy: -94.750 Dist. restrs. and SS energy: 6.369 (S_DIST_RNA) chem. 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: -1138.576244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.576244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.659624 (E_RNA) where: Base-Base interactions energy: -800.744 where: short stacking energy: -314.513 Base-Backbone interact. energy: -1.158 local terms energy: -343.757843 where: bonds (distance) C4'-P energy: -64.629 bonds (distance) P-C4' energy: -64.805 flat angles C4'-P-C4' energy: -67.530 flat angles P-C4'-P energy: -54.071 tors. eta vs tors. theta energy: -92.722 Dist. restrs. and SS energy: 7.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1089.847102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.847102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.939953 (E_RNA) where: Base-Base interactions energy: -748.597 where: short stacking energy: -313.358 Base-Backbone interact. energy: 0.067 local terms energy: -348.409452 where: bonds (distance) C4'-P energy: -65.394 bonds (distance) P-C4' energy: -60.842 flat angles C4'-P-C4' energy: -76.090 flat angles P-C4'-P energy: -47.402 tors. eta vs tors. theta energy: -98.681 Dist. restrs. and SS energy: 7.093 (S_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: 401 Temperature: 1.050000 Total energy: -1047.850388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.850388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.951680 (E_RNA) where: Base-Base interactions energy: -722.103 where: short stacking energy: -283.854 Base-Backbone interact. energy: -0.256 local terms energy: -332.592805 where: bonds (distance) C4'-P energy: -60.755 bonds (distance) P-C4' energy: -70.598 flat angles C4'-P-C4' energy: -64.673 flat angles P-C4'-P energy: -45.034 tors. eta vs tors. theta energy: -91.532 Dist. restrs. and SS energy: 7.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -958.673300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.673300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.024718 (E_RNA) where: Base-Base interactions energy: -654.996 where: short stacking energy: -293.242 Base-Backbone interact. energy: -1.936 local terms energy: -308.093585 where: bonds (distance) C4'-P energy: -45.404 bonds (distance) P-C4' energy: -57.884 flat angles C4'-P-C4' energy: -75.613 flat angles P-C4'-P energy: -50.838 tors. eta vs tors. theta energy: -78.355 Dist. restrs. and SS energy: 6.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -924.290835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.290835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.083424 (E_RNA) where: Base-Base interactions energy: -635.974 where: short stacking energy: -262.617 Base-Backbone interact. energy: -0.844 local terms energy: -293.265745 where: bonds (distance) C4'-P energy: -55.062 bonds (distance) P-C4' energy: -61.368 flat angles C4'-P-C4' energy: -64.812 flat angles P-C4'-P energy: -41.166 tors. eta vs tors. theta energy: -70.858 Dist. restrs. and SS energy: 5.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -880.642159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.642159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.151392 (E_RNA) where: Base-Base interactions energy: -586.692 where: short stacking energy: -251.434 Base-Backbone interact. energy: -0.304 local terms energy: -294.154897 where: bonds (distance) C4'-P energy: -60.925 bonds (distance) P-C4' energy: -60.991 flat angles C4'-P-C4' energy: -68.159 flat angles P-C4'-P energy: -39.145 tors. eta vs tors. theta energy: -64.935 Dist. restrs. and SS energy: 0.509 (S_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: -852.111359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.111359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.987266 (E_RNA) where: Base-Base interactions energy: -552.258 where: short stacking energy: -224.957 Base-Backbone interact. energy: -0.826 local terms energy: -306.902886 where: bonds (distance) C4'-P energy: -68.783 bonds (distance) P-C4' energy: -60.905 flat angles C4'-P-C4' energy: -63.257 flat angles P-C4'-P energy: -48.406 tors. eta vs tors. theta energy: -65.552 Dist. restrs. and SS energy: 7.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -765.891886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.891886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.526948 (E_RNA) where: Base-Base interactions energy: -516.850 where: short stacking energy: -209.050 Base-Backbone interact. energy: -0.887 local terms energy: -251.789672 where: bonds (distance) C4'-P energy: -53.893 bonds (distance) P-C4' energy: -55.564 flat angles C4'-P-C4' energy: -56.330 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -52.201 Dist. restrs. and SS energy: 3.635 (S_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: 401 Temperature: 1.350000 Total energy: -730.896558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.896558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.476505 (E_RNA) where: Base-Base interactions energy: -506.048 where: short stacking energy: -201.987 Base-Backbone interact. energy: -0.494 local terms energy: -225.934858 where: bonds (distance) C4'-P energy: -48.473 bonds (distance) P-C4' energy: -46.941 flat angles C4'-P-C4' energy: -65.366 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -35.863 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1135.228948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.228948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.269911 (E_RNA) where: Base-Base interactions energy: -785.666 where: short stacking energy: -322.268 Base-Backbone interact. energy: -1.662 local terms energy: -353.941983 where: bonds (distance) C4'-P energy: -61.674 bonds (distance) P-C4' energy: -68.092 flat angles C4'-P-C4' energy: -81.411 flat angles P-C4'-P energy: -52.673 tors. eta vs tors. theta energy: -90.092 Dist. restrs. and SS energy: 6.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1119.729343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.729343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.286785 (E_RNA) where: Base-Base interactions energy: -772.501 where: short stacking energy: -288.489 Base-Backbone interact. energy: -2.068 local terms energy: -351.717556 where: bonds (distance) C4'-P energy: -68.224 bonds (distance) P-C4' energy: -60.089 flat angles C4'-P-C4' energy: -76.265 flat angles P-C4'-P energy: -48.274 tors. eta vs tors. theta energy: -98.865 Dist. restrs. and SS energy: 6.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1087.305541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.305541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.086572 (E_RNA) where: Base-Base interactions energy: -765.059 where: short stacking energy: -318.691 Base-Backbone interact. energy: -0.310 local terms energy: -328.717412 where: bonds (distance) C4'-P energy: -61.212 bonds (distance) P-C4' energy: -57.397 flat angles C4'-P-C4' energy: -66.903 flat angles P-C4'-P energy: -42.362 tors. eta vs tors. theta energy: -100.843 Dist. restrs. and SS energy: 6.781 (S_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: 402 Temperature: 1.050000 Total energy: -1028.449204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.449204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.550717 (E_RNA) where: Base-Base interactions energy: -728.104 where: short stacking energy: -310.656 Base-Backbone interact. energy: -1.463 local terms energy: -305.983831 where: bonds (distance) C4'-P energy: -56.219 bonds (distance) P-C4' energy: -61.493 flat angles C4'-P-C4' energy: -62.707 flat angles P-C4'-P energy: -44.926 tors. eta vs tors. theta energy: -80.638 Dist. restrs. and SS energy: 7.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -945.155664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.155664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.755965 (E_RNA) where: Base-Base interactions energy: -641.921 where: short stacking energy: -288.646 Base-Backbone interact. energy: -2.114 local terms energy: -307.721299 where: bonds (distance) C4'-P energy: -63.119 bonds (distance) P-C4' energy: -59.049 flat angles C4'-P-C4' energy: -62.095 flat angles P-C4'-P energy: -43.108 tors. eta vs tors. theta energy: -80.350 Dist. restrs. and SS energy: 6.600 (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: 402 Temperature: 1.150000 Total energy: -910.815892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.815892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.372710 (E_RNA) where: Base-Base interactions energy: -615.094 where: short stacking energy: -261.518 Base-Backbone interact. energy: -1.157 local terms energy: -300.121133 where: bonds (distance) C4'-P energy: -54.525 bonds (distance) P-C4' energy: -65.635 flat angles C4'-P-C4' energy: -66.955 flat angles P-C4'-P energy: -40.179 tors. eta vs tors. theta energy: -72.827 Dist. restrs. and SS energy: 5.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -834.924719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.924719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.089350 (E_RNA) where: Base-Base interactions energy: -570.649 where: short stacking energy: -248.169 Base-Backbone interact. energy: -1.129 local terms energy: -274.311575 where: bonds (distance) C4'-P energy: -50.844 bonds (distance) P-C4' energy: -51.786 flat angles C4'-P-C4' energy: -66.067 flat angles P-C4'-P energy: -36.762 tors. eta vs tors. theta energy: -68.853 Dist. restrs. and SS energy: 11.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -842.970345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.970345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.381653 (E_RNA) where: Base-Base interactions energy: -586.041 where: short stacking energy: -241.277 Base-Backbone interact. energy: 3.764 local terms energy: -261.104428 where: bonds (distance) C4'-P energy: -57.995 bonds (distance) P-C4' energy: -50.232 flat angles C4'-P-C4' energy: -53.801 flat angles P-C4'-P energy: -37.073 tors. eta vs tors. theta energy: -62.003 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -721.370912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.370912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.752069 (E_RNA) where: Base-Base interactions energy: -467.799 where: short stacking energy: -197.755 Base-Backbone interact. energy: -1.920 local terms energy: -257.033235 where: bonds (distance) C4'-P energy: -57.751 bonds (distance) P-C4' energy: -56.946 flat angles C4'-P-C4' energy: -50.598 flat angles P-C4'-P energy: -39.489 tors. eta vs tors. theta energy: -52.250 Dist. restrs. and SS energy: 5.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -712.068054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.068054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.906387 (E_RNA) where: Base-Base interactions energy: -480.292 where: short stacking energy: -204.600 Base-Backbone interact. energy: -2.075 local terms energy: -238.539744 where: bonds (distance) C4'-P energy: -53.353 bonds (distance) P-C4' energy: -49.664 flat angles C4'-P-C4' energy: -52.882 flat angles P-C4'-P energy: -38.062 tors. eta vs tors. theta energy: -44.578 Dist. restrs. and SS energy: 8.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1141.265672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.265672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.162175 (E_RNA) where: Base-Base interactions energy: -799.178 where: short stacking energy: -326.168 Base-Backbone interact. energy: -1.084 local terms energy: -346.900419 where: bonds (distance) C4'-P energy: -57.262 bonds (distance) P-C4' energy: -75.249 flat angles C4'-P-C4' energy: -68.696 flat angles P-C4'-P energy: -54.114 tors. eta vs tors. theta energy: -91.578 Dist. restrs. and SS energy: 5.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1108.659049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.659049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.059858 (E_RNA) where: Base-Base interactions energy: -767.624 where: short stacking energy: -314.768 Base-Backbone interact. energy: -0.537 local terms energy: -346.899501 where: bonds (distance) C4'-P energy: -61.059 bonds (distance) P-C4' energy: -62.185 flat angles C4'-P-C4' energy: -73.846 flat angles P-C4'-P energy: -53.620 tors. eta vs tors. theta energy: -96.189 Dist. restrs. and SS energy: 6.401 (S_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: 403 Temperature: 1.000000 Total energy: -1101.124216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.124216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.564812 (E_RNA) where: Base-Base interactions energy: -793.863 where: short stacking energy: -307.199 Base-Backbone interact. energy: -3.203 local terms energy: -310.498692 where: bonds (distance) C4'-P energy: -63.666 bonds (distance) P-C4' energy: -53.204 flat angles C4'-P-C4' energy: -68.115 flat angles P-C4'-P energy: -38.735 tors. eta vs tors. theta energy: -86.778 Dist. restrs. and SS energy: 6.441 (S_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: 403 Temperature: 1.050000 Total energy: -1024.814876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.814876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.822438 (E_RNA) where: Base-Base interactions energy: -712.240 where: short stacking energy: -292.501 Base-Backbone interact. energy: -1.771 local terms energy: -316.811221 where: bonds (distance) C4'-P energy: -62.714 bonds (distance) P-C4' energy: -56.910 flat angles C4'-P-C4' energy: -67.952 flat angles P-C4'-P energy: -47.375 tors. eta vs tors. theta energy: -81.860 Dist. restrs. and SS energy: 6.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -974.978595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.978595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.887965 (E_RNA) where: Base-Base interactions energy: -688.702 where: short stacking energy: -305.473 Base-Backbone interact. energy: 0.274 local terms energy: -293.459882 where: bonds (distance) C4'-P energy: -40.252 bonds (distance) P-C4' energy: -60.949 flat angles C4'-P-C4' energy: -65.633 flat angles P-C4'-P energy: -43.963 tors. eta vs tors. theta energy: -82.663 Dist. restrs. and SS energy: 6.909 (S_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: 403 Temperature: 1.150000 Total energy: -909.095144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.095144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.628068 (E_RNA) where: Base-Base interactions energy: -614.293 where: short stacking energy: -279.585 Base-Backbone interact. energy: 1.115 local terms energy: -301.450189 where: bonds (distance) C4'-P energy: -51.209 bonds (distance) P-C4' energy: -66.431 flat angles C4'-P-C4' energy: -59.533 flat angles P-C4'-P energy: -44.946 tors. eta vs tors. theta energy: -79.331 Dist. restrs. and SS energy: 5.533 (S_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: 403 Temperature: 1.200000 Total energy: -882.106504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.106504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.521405 (E_RNA) where: Base-Base interactions energy: -602.123 where: short stacking energy: -249.779 Base-Backbone interact. energy: 0.256 local terms energy: -286.655037 where: bonds (distance) C4'-P energy: -47.751 bonds (distance) P-C4' energy: -50.671 flat angles C4'-P-C4' energy: -70.466 flat angles P-C4'-P energy: -42.037 tors. eta vs tors. theta energy: -75.729 Dist. restrs. and SS energy: 6.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -859.104189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.104189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.701376 (E_RNA) where: Base-Base interactions energy: -602.916 where: short stacking energy: -237.596 Base-Backbone interact. energy: 0.291 local terms energy: -259.076532 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -58.931 flat angles C4'-P-C4' energy: -58.473 flat angles P-C4'-P energy: -38.559 tors. eta vs tors. theta energy: -65.189 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -726.451667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.451667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.373057 (E_RNA) where: Base-Base interactions energy: -486.294 where: short stacking energy: -200.829 Base-Backbone interact. energy: 0.013 local terms energy: -245.092417 where: bonds (distance) C4'-P energy: -52.192 bonds (distance) P-C4' energy: -57.551 flat angles C4'-P-C4' energy: -56.436 flat angles P-C4'-P energy: -35.574 tors. eta vs tors. theta energy: -43.339 Dist. restrs. and SS energy: 4.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -710.034702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.034702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.739236 (E_RNA) where: Base-Base interactions energy: -473.347 where: short stacking energy: -192.622 Base-Backbone interact. energy: -1.605 local terms energy: -240.786632 where: bonds (distance) C4'-P energy: -49.545 bonds (distance) P-C4' energy: -51.164 flat angles C4'-P-C4' energy: -55.976 flat angles P-C4'-P energy: -37.949 tors. eta vs tors. theta energy: -46.152 Dist. restrs. and SS energy: 5.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1146.338835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.338835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.165284 (E_RNA) where: Base-Base interactions energy: -808.863 where: short stacking energy: -320.162 Base-Backbone interact. energy: -1.472 local terms energy: -340.830509 where: bonds (distance) C4'-P energy: -67.964 bonds (distance) P-C4' energy: -63.349 flat angles C4'-P-C4' energy: -74.336 flat angles P-C4'-P energy: -49.772 tors. eta vs tors. theta energy: -85.409 Dist. restrs. and SS energy: 4.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1086.152158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.152158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.869219 (E_RNA) where: Base-Base interactions energy: -756.833 where: short stacking energy: -314.369 Base-Backbone interact. energy: -0.436 local terms energy: -333.599727 where: bonds (distance) C4'-P energy: -64.695 bonds (distance) P-C4' energy: -55.291 flat angles C4'-P-C4' energy: -74.843 flat angles P-C4'-P energy: -41.449 tors. eta vs tors. theta energy: -97.321 Dist. restrs. and SS energy: 4.717 (S_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: 404 Temperature: 1.000000 Total energy: -1091.308040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.308040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.966019 (E_RNA) where: Base-Base interactions energy: -772.119 where: short stacking energy: -326.701 Base-Backbone interact. energy: 1.798 local terms energy: -326.645541 where: bonds (distance) C4'-P energy: -56.010 bonds (distance) P-C4' energy: -59.919 flat angles C4'-P-C4' energy: -72.385 flat angles P-C4'-P energy: -45.683 tors. eta vs tors. theta energy: -92.647 Dist. restrs. and SS energy: 5.658 (S_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: 404 Temperature: 1.050000 Total energy: -1030.313232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.313232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.811821 (E_RNA) where: Base-Base interactions energy: -729.142 where: short stacking energy: -303.508 Base-Backbone interact. energy: -1.635 local terms energy: -306.034877 where: bonds (distance) C4'-P energy: -57.244 bonds (distance) P-C4' energy: -58.130 flat angles C4'-P-C4' energy: -63.151 flat angles P-C4'-P energy: -43.649 tors. eta vs tors. theta energy: -83.860 Dist. restrs. and SS energy: 6.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -971.598329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.598329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.830539 (E_RNA) where: Base-Base interactions energy: -670.404 where: short stacking energy: -275.878 Base-Backbone interact. energy: -3.259 local terms energy: -304.167384 where: bonds (distance) C4'-P energy: -49.678 bonds (distance) P-C4' energy: -68.268 flat angles C4'-P-C4' energy: -59.554 flat angles P-C4'-P energy: -51.643 tors. eta vs tors. theta energy: -75.024 Dist. restrs. and SS energy: 6.232 (S_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: 404 Temperature: 1.150000 Total energy: -926.063361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.063361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.318954 (E_RNA) where: Base-Base interactions energy: -632.229 where: short stacking energy: -258.128 Base-Backbone interact. energy: -2.117 local terms energy: -297.972515 where: bonds (distance) C4'-P energy: -56.911 bonds (distance) P-C4' energy: -57.433 flat angles C4'-P-C4' energy: -65.263 flat angles P-C4'-P energy: -50.810 tors. eta vs tors. theta energy: -67.555 Dist. restrs. and SS energy: 6.256 (S_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: 404 Temperature: 1.200000 Total energy: -863.172582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.172582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.099296 (E_RNA) where: Base-Base interactions energy: -591.128 where: short stacking energy: -254.381 Base-Backbone interact. energy: -0.014 local terms energy: -276.957951 where: bonds (distance) C4'-P energy: -49.380 bonds (distance) P-C4' energy: -55.968 flat angles C4'-P-C4' energy: -67.963 flat angles P-C4'-P energy: -39.459 tors. eta vs tors. theta energy: -64.187 Dist. restrs. and SS energy: 4.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -826.567122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.567122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.193267 (E_RNA) where: Base-Base interactions energy: -571.818 where: short stacking energy: -238.142 Base-Backbone interact. energy: -1.447 local terms energy: -254.928363 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -59.040 flat angles C4'-P-C4' energy: -59.316 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -63.681 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -752.423300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.423300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.127605 (E_RNA) where: Base-Base interactions energy: -526.595 where: short stacking energy: -210.092 Base-Backbone interact. energy: -0.171 local terms energy: -228.361535 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -53.814 flat angles C4'-P-C4' energy: -47.413 flat angles P-C4'-P energy: -42.215 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -705.372740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.372740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.564326 (E_RNA) where: Base-Base interactions energy: -488.329 where: short stacking energy: -197.762 Base-Backbone interact. energy: -3.644 local terms energy: -219.590704 where: bonds (distance) C4'-P energy: -50.254 bonds (distance) P-C4' energy: -53.029 flat angles C4'-P-C4' energy: -56.505 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -35.948 Dist. restrs. and SS energy: 6.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1147.015717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.015717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.194183 (E_RNA) where: Base-Base interactions energy: -806.361 where: short stacking energy: -324.869 Base-Backbone interact. energy: -1.094 local terms energy: -345.738454 where: bonds (distance) C4'-P energy: -64.310 bonds (distance) P-C4' energy: -61.673 flat angles C4'-P-C4' energy: -73.047 flat angles P-C4'-P energy: -50.251 tors. eta vs tors. theta energy: -96.456 Dist. restrs. and SS energy: 6.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1098.626860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.626860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.043093 (E_RNA) where: Base-Base interactions energy: -762.734 where: short stacking energy: -327.504 Base-Backbone interact. energy: 0.701 local terms energy: -341.009374 where: bonds (distance) C4'-P energy: -64.731 bonds (distance) P-C4' energy: -66.924 flat angles C4'-P-C4' energy: -66.590 flat angles P-C4'-P energy: -47.970 tors. eta vs tors. theta energy: -94.794 Dist. restrs. and SS energy: 4.416 (S_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: 405 Temperature: 1.000000 Total energy: -1080.288047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.288047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.824793 (E_RNA) where: Base-Base interactions energy: -742.840 where: short stacking energy: -306.370 Base-Backbone interact. energy: -0.764 local terms energy: -343.220358 where: bonds (distance) C4'-P energy: -54.852 bonds (distance) P-C4' energy: -67.161 flat angles C4'-P-C4' energy: -75.581 flat angles P-C4'-P energy: -47.125 tors. eta vs tors. theta energy: -98.502 Dist. restrs. and SS energy: 6.537 (S_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: 405 Temperature: 1.050000 Total energy: -1001.378418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.378418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.509964 (E_RNA) where: Base-Base interactions energy: -690.250 where: short stacking energy: -285.137 Base-Backbone interact. energy: -1.001 local terms energy: -317.259550 where: bonds (distance) C4'-P energy: -59.102 bonds (distance) P-C4' energy: -54.166 flat angles C4'-P-C4' energy: -72.604 flat angles P-C4'-P energy: -48.843 tors. eta vs tors. theta energy: -82.545 Dist. restrs. and SS energy: 7.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -946.518379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.518379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.335866 (E_RNA) where: Base-Base interactions energy: -663.957 where: short stacking energy: -283.635 Base-Backbone interact. energy: -0.518 local terms energy: -288.860977 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -59.139 flat angles C4'-P-C4' energy: -66.868 flat angles P-C4'-P energy: -48.142 tors. eta vs tors. theta energy: -72.270 Dist. restrs. and SS energy: 6.817 (S_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: 405 Temperature: 1.150000 Total energy: -934.247609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.247609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.636276 (E_RNA) where: Base-Base interactions energy: -647.159 where: short stacking energy: -264.080 Base-Backbone interact. energy: 1.337 local terms energy: -294.813770 where: bonds (distance) C4'-P energy: -49.096 bonds (distance) P-C4' energy: -62.523 flat angles C4'-P-C4' energy: -70.062 flat angles P-C4'-P energy: -43.012 tors. eta vs tors. theta energy: -70.120 Dist. restrs. and SS energy: 6.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -829.885169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.885169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.017571 (E_RNA) where: Base-Base interactions energy: -578.332 where: short stacking energy: -233.991 Base-Backbone interact. energy: -1.304 local terms energy: -254.381504 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -55.847 flat angles C4'-P-C4' energy: -60.204 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -62.520 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -845.644479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.644479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.054963 (E_RNA) where: Base-Base interactions energy: -574.243 where: short stacking energy: -247.432 Base-Backbone interact. energy: -0.428 local terms energy: -272.384530 where: bonds (distance) C4'-P energy: -54.828 bonds (distance) P-C4' energy: -60.421 flat angles C4'-P-C4' energy: -53.517 flat angles P-C4'-P energy: -36.576 tors. eta vs tors. theta energy: -67.041 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -775.073100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.073100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.820691 (E_RNA) where: Base-Base interactions energy: -523.299 where: short stacking energy: -221.320 Base-Backbone interact. energy: 1.577 local terms energy: -258.099387 where: bonds (distance) C4'-P energy: -53.940 bonds (distance) P-C4' energy: -51.479 flat angles C4'-P-C4' energy: -50.094 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -66.582 Dist. restrs. and SS energy: 4.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -712.064363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.064363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.459503 (E_RNA) where: Base-Base interactions energy: -501.002 where: short stacking energy: -209.805 Base-Backbone interact. energy: 1.364 local terms energy: -215.821784 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -51.586 flat angles C4'-P-C4' energy: -40.272 flat angles P-C4'-P energy: -36.267 tors. eta vs tors. theta energy: -44.011 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1124.718721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.718721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.042341 (E_RNA) where: Base-Base interactions energy: -787.937 where: short stacking energy: -324.649 Base-Backbone interact. energy: -0.586 local terms energy: -342.519139 where: bonds (distance) C4'-P energy: -62.256 bonds (distance) P-C4' energy: -67.307 flat angles C4'-P-C4' energy: -71.094 flat angles P-C4'-P energy: -44.863 tors. eta vs tors. theta energy: -96.999 Dist. restrs. and SS energy: 6.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1077.111017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.111017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.933458 (E_RNA) where: Base-Base interactions energy: -743.713 where: short stacking energy: -323.681 Base-Backbone interact. energy: -0.477 local terms energy: -338.743488 where: bonds (distance) C4'-P energy: -58.271 bonds (distance) P-C4' energy: -61.078 flat angles C4'-P-C4' energy: -76.368 flat angles P-C4'-P energy: -47.795 tors. eta vs tors. theta energy: -95.231 Dist. restrs. and SS energy: 5.822 (S_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: 406 Temperature: 1.000000 Total energy: -1075.254330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.254330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.133471 (E_RNA) where: Base-Base interactions energy: -762.467 where: short stacking energy: -307.788 Base-Backbone interact. energy: -1.540 local terms energy: -318.125976 where: bonds (distance) C4'-P energy: -61.861 bonds (distance) P-C4' energy: -60.185 flat angles C4'-P-C4' energy: -67.174 flat angles P-C4'-P energy: -41.723 tors. eta vs tors. theta energy: -87.183 Dist. restrs. and SS energy: 6.879 (S_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: 406 Temperature: 1.050000 Total energy: -1040.895363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.895363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.377467 (E_RNA) where: Base-Base interactions energy: -723.575 where: short stacking energy: -319.611 Base-Backbone interact. energy: -0.465 local terms energy: -323.337909 where: bonds (distance) C4'-P energy: -65.297 bonds (distance) P-C4' energy: -61.731 flat angles C4'-P-C4' energy: -71.523 flat angles P-C4'-P energy: -43.010 tors. eta vs tors. theta energy: -81.777 Dist. restrs. and SS energy: 6.482 (S_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: 406 Temperature: 1.100000 Total energy: -1008.507899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.507899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.544682 (E_RNA) where: Base-Base interactions energy: -720.734 where: short stacking energy: -290.454 Base-Backbone interact. energy: 1.140 local terms energy: -293.950708 where: bonds (distance) C4'-P energy: -51.716 bonds (distance) P-C4' energy: -52.239 flat angles C4'-P-C4' energy: -65.774 flat angles P-C4'-P energy: -46.156 tors. eta vs tors. theta energy: -78.066 Dist. restrs. and SS energy: 5.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -912.053349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.053349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.303208 (E_RNA) where: Base-Base interactions energy: -622.105 where: short stacking energy: -274.338 Base-Backbone interact. energy: -0.208 local terms energy: -295.989505 where: bonds (distance) C4'-P energy: -61.039 bonds (distance) P-C4' energy: -51.463 flat angles C4'-P-C4' energy: -56.554 flat angles P-C4'-P energy: -46.153 tors. eta vs tors. theta energy: -80.781 Dist. restrs. and SS energy: 6.250 (S_DIST_RNA) chem. 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: -868.976065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.976065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.806632 (E_RNA) where: Base-Base interactions energy: -591.821 where: short stacking energy: -242.766 Base-Backbone interact. energy: -2.124 local terms energy: -277.861620 where: bonds (distance) C4'-P energy: -47.367 bonds (distance) P-C4' energy: -48.093 flat angles C4'-P-C4' energy: -62.842 flat angles P-C4'-P energy: -50.089 tors. eta vs tors. theta energy: -69.469 Dist. restrs. and SS energy: 2.831 (S_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: 406 Temperature: 1.250000 Total energy: -793.630563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.630563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.184704 (E_RNA) where: Base-Base interactions energy: -546.932 where: short stacking energy: -231.942 Base-Backbone interact. energy: -1.794 local terms energy: -248.458528 where: bonds (distance) C4'-P energy: -51.246 bonds (distance) P-C4' energy: -50.084 flat angles C4'-P-C4' energy: -56.617 flat angles P-C4'-P energy: -30.421 tors. eta vs tors. theta energy: -60.092 Dist. restrs. and SS energy: 3.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -798.530470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.530470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.238488 (E_RNA) where: Base-Base interactions energy: -555.204 where: short stacking energy: -234.015 Base-Backbone interact. energy: -1.609 local terms energy: -252.425798 where: bonds (distance) C4'-P energy: -43.437 bonds (distance) P-C4' energy: -52.049 flat angles C4'-P-C4' energy: -57.544 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -64.098 Dist. restrs. and SS energy: 10.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -747.899983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.899983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.660805 (E_RNA) where: Base-Base interactions energy: -504.122 where: short stacking energy: -203.274 Base-Backbone interact. energy: -1.511 local terms energy: -248.027841 where: bonds (distance) C4'-P energy: -56.520 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -59.642 flat angles P-C4'-P energy: -40.182 tors. eta vs tors. theta energy: -45.744 Dist. restrs. and SS energy: 5.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1136.839558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.839558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.811923 (E_RNA) where: Base-Base interactions energy: -800.919 where: short stacking energy: -333.121 Base-Backbone interact. energy: -0.394 local terms energy: -341.499013 where: bonds (distance) C4'-P energy: -67.428 bonds (distance) P-C4' energy: -57.302 flat angles C4'-P-C4' energy: -72.192 flat angles P-C4'-P energy: -48.829 tors. eta vs tors. theta energy: -95.748 Dist. restrs. and SS energy: 5.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1125.829923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.829923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.095893 (E_RNA) where: Base-Base interactions energy: -784.006 where: short stacking energy: -311.981 Base-Backbone interact. energy: -2.059 local terms energy: -346.031438 where: bonds (distance) C4'-P energy: -56.213 bonds (distance) P-C4' energy: -68.431 flat angles C4'-P-C4' energy: -74.680 flat angles P-C4'-P energy: -48.452 tors. eta vs tors. theta energy: -98.255 Dist. restrs. and SS energy: 6.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1075.681702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.681702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.554364 (E_RNA) where: Base-Base interactions energy: -750.732 where: short stacking energy: -303.441 Base-Backbone interact. energy: -0.043 local terms energy: -331.778959 where: bonds (distance) C4'-P energy: -60.270 bonds (distance) P-C4' energy: -61.961 flat angles C4'-P-C4' energy: -65.645 flat angles P-C4'-P energy: -53.417 tors. eta vs tors. theta energy: -90.485 Dist. restrs. and SS energy: 6.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1006.382521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.382521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.391614 (E_RNA) where: Base-Base interactions energy: -705.545 where: short stacking energy: -288.771 Base-Backbone interact. energy: -1.316 local terms energy: -306.530088 where: bonds (distance) C4'-P energy: -61.472 bonds (distance) P-C4' energy: -51.760 flat angles C4'-P-C4' energy: -68.556 flat angles P-C4'-P energy: -50.936 tors. eta vs tors. theta energy: -73.806 Dist. restrs. and SS energy: 7.009 (S_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: 407 Temperature: 1.100000 Total energy: -1000.990470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.990470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.250148 (E_RNA) where: Base-Base interactions energy: -683.574 where: short stacking energy: -301.596 Base-Backbone interact. energy: -0.943 local terms energy: -322.732825 where: bonds (distance) C4'-P energy: -62.986 bonds (distance) P-C4' energy: -62.781 flat angles C4'-P-C4' energy: -56.907 flat angles P-C4'-P energy: -47.160 tors. eta vs tors. theta energy: -92.898 Dist. restrs. and SS energy: 6.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -933.808783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.808783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.744100 (E_RNA) where: Base-Base interactions energy: -650.819 where: short stacking energy: -274.310 Base-Backbone interact. energy: -0.618 local terms energy: -289.306402 where: bonds (distance) C4'-P energy: -49.351 bonds (distance) P-C4' energy: -51.655 flat angles C4'-P-C4' energy: -58.875 flat angles P-C4'-P energy: -45.855 tors. eta vs tors. theta energy: -83.571 Dist. restrs. and SS energy: 6.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -898.483119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.483119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.871117 (E_RNA) where: Base-Base interactions energy: -637.518 where: short stacking energy: -277.062 Base-Backbone interact. energy: -0.320 local terms energy: -262.033643 where: bonds (distance) C4'-P energy: -48.836 bonds (distance) P-C4' energy: -54.473 flat angles C4'-P-C4' energy: -55.016 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -75.499 Dist. restrs. and SS energy: 1.388 (S_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: 407 Temperature: 1.250000 Total energy: -822.409054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.409054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.301238 (E_RNA) where: Base-Base interactions energy: -573.592 where: short stacking energy: -243.734 Base-Backbone interact. energy: 0.090 local terms energy: -255.799214 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -44.508 flat angles C4'-P-C4' energy: -68.847 flat angles P-C4'-P energy: -43.077 tors. eta vs tors. theta energy: -57.780 Dist. restrs. and SS energy: 6.892 (S_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: 407 Temperature: 1.300000 Total energy: -785.636345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.636345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.383136 (E_RNA) where: Base-Base interactions energy: -538.529 where: short stacking energy: -203.170 Base-Backbone interact. energy: 2.722 local terms energy: -251.576572 where: bonds (distance) C4'-P energy: -56.041 bonds (distance) P-C4' energy: -61.484 flat angles C4'-P-C4' energy: -58.301 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -723.721022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.721022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.287639 (E_RNA) where: Base-Base interactions energy: -477.672 where: short stacking energy: -199.848 Base-Backbone interact. energy: 0.128 local terms energy: -251.743922 where: bonds (distance) C4'-P energy: -53.094 bonds (distance) P-C4' energy: -48.910 flat angles C4'-P-C4' energy: -62.713 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -56.127 Dist. restrs. and SS energy: 5.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1142.570959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.570959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.367033 (E_RNA) where: Base-Base interactions energy: -803.567 where: short stacking energy: -323.784 Base-Backbone interact. energy: -1.497 local terms energy: -344.302382 where: bonds (distance) C4'-P energy: -57.669 bonds (distance) P-C4' energy: -59.635 flat angles C4'-P-C4' energy: -69.213 flat angles P-C4'-P energy: -58.596 tors. eta vs tors. theta energy: -99.190 Dist. restrs. and SS energy: 6.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1117.077312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.077312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.829685 (E_RNA) where: Base-Base interactions energy: -780.349 where: short stacking energy: -320.177 Base-Backbone interact. energy: -0.731 local terms energy: -342.749690 where: bonds (distance) C4'-P energy: -63.308 bonds (distance) P-C4' energy: -52.638 flat angles C4'-P-C4' energy: -78.337 flat angles P-C4'-P energy: -53.465 tors. eta vs tors. theta energy: -95.001 Dist. restrs. and SS energy: 6.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1054.694779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.694779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.772327 (E_RNA) where: Base-Base interactions energy: -732.418 where: short stacking energy: -307.053 Base-Backbone interact. energy: 0.135 local terms energy: -328.489190 where: bonds (distance) C4'-P energy: -59.614 bonds (distance) P-C4' energy: -58.212 flat angles C4'-P-C4' energy: -74.479 flat angles P-C4'-P energy: -50.950 tors. eta vs tors. theta energy: -85.234 Dist. restrs. and SS energy: 6.078 (S_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: 408 Temperature: 1.050000 Total energy: -1049.791021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.791021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.429330 (E_RNA) where: Base-Base interactions energy: -726.440 where: short stacking energy: -302.869 Base-Backbone interact. energy: -1.366 local terms energy: -327.623641 where: bonds (distance) C4'-P energy: -62.080 bonds (distance) P-C4' energy: -60.177 flat angles C4'-P-C4' energy: -70.543 flat angles P-C4'-P energy: -46.061 tors. eta vs tors. theta energy: -88.763 Dist. restrs. and SS energy: 5.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -960.103074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.103074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.643777 (E_RNA) where: Base-Base interactions energy: -666.437 where: short stacking energy: -296.815 Base-Backbone interact. energy: -1.293 local terms energy: -299.913985 where: bonds (distance) C4'-P energy: -51.988 bonds (distance) P-C4' energy: -48.108 flat angles C4'-P-C4' energy: -66.954 flat angles P-C4'-P energy: -39.795 tors. eta vs tors. theta energy: -93.068 Dist. restrs. and SS energy: 7.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -973.103884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.103884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.279020 (E_RNA) where: Base-Base interactions energy: -676.055 where: short stacking energy: -283.175 Base-Backbone interact. energy: -0.170 local terms energy: -303.054541 where: bonds (distance) C4'-P energy: -54.478 bonds (distance) P-C4' energy: -59.587 flat angles C4'-P-C4' energy: -64.156 flat angles P-C4'-P energy: -43.490 tors. eta vs tors. theta energy: -81.344 Dist. restrs. and SS energy: 6.175 (S_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: 408 Temperature: 1.200000 Total energy: -851.301003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.301003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.613636 (E_RNA) where: Base-Base interactions energy: -588.721 where: short stacking energy: -253.048 Base-Backbone interact. energy: 0.355 local terms energy: -270.247692 where: bonds (distance) C4'-P energy: -57.143 bonds (distance) P-C4' energy: -50.890 flat angles C4'-P-C4' energy: -56.646 flat angles P-C4'-P energy: -38.503 tors. eta vs tors. theta energy: -67.066 Dist. restrs. and SS energy: 7.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -864.411049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.411049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.229688 (E_RNA) where: Base-Base interactions energy: -601.794 where: short stacking energy: -246.800 Base-Backbone interact. energy: -0.295 local terms energy: -264.141393 where: bonds (distance) C4'-P energy: -52.087 bonds (distance) P-C4' energy: -51.800 flat angles C4'-P-C4' energy: -65.677 flat angles P-C4'-P energy: -33.655 tors. eta vs tors. theta energy: -60.923 Dist. restrs. and SS energy: 1.819 (S_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: 408 Temperature: 1.300000 Total energy: -845.531373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.531373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.978908 (E_RNA) where: Base-Base interactions energy: -594.323 where: short stacking energy: -251.419 Base-Backbone interact. energy: -1.159 local terms energy: -253.496498 where: bonds (distance) C4'-P energy: -53.078 bonds (distance) P-C4' energy: -51.333 flat angles C4'-P-C4' energy: -53.762 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -67.416 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -760.260359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.260359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.934794 (E_RNA) where: Base-Base interactions energy: -517.207 where: short stacking energy: -212.313 Base-Backbone interact. energy: 4.249 local terms energy: -252.977343 where: bonds (distance) C4'-P energy: -48.241 bonds (distance) P-C4' energy: -54.414 flat angles C4'-P-C4' energy: -63.856 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -58.663 Dist. restrs. and SS energy: 5.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1132.709037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.709037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.261885 (E_RNA) where: Base-Base interactions energy: -800.018 where: short stacking energy: -318.208 Base-Backbone interact. energy: -1.820 local terms energy: -337.423977 where: bonds (distance) C4'-P energy: -63.321 bonds (distance) P-C4' energy: -60.389 flat angles C4'-P-C4' energy: -73.380 flat angles P-C4'-P energy: -43.556 tors. eta vs tors. theta energy: -96.778 Dist. restrs. and SS energy: 6.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1070.248605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.248605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.080168 (E_RNA) where: Base-Base interactions energy: -741.891 where: short stacking energy: -308.799 Base-Backbone interact. energy: -2.136 local terms energy: -333.052657 where: bonds (distance) C4'-P energy: -58.472 bonds (distance) P-C4' energy: -64.109 flat angles C4'-P-C4' energy: -73.033 flat angles P-C4'-P energy: -45.421 tors. eta vs tors. theta energy: -92.018 Dist. restrs. and SS energy: 6.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1090.738305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.738305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.414419 (E_RNA) where: Base-Base interactions energy: -774.459 where: short stacking energy: -322.992 Base-Backbone interact. energy: -0.886 local terms energy: -322.068891 where: bonds (distance) C4'-P energy: -53.339 bonds (distance) P-C4' energy: -63.236 flat angles C4'-P-C4' energy: -73.407 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -96.743 Dist. restrs. and SS energy: 6.676 (S_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: 409 Temperature: 1.050000 Total energy: -1056.423861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.423861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.664726 (E_RNA) where: Base-Base interactions energy: -742.244 where: short stacking energy: -301.931 Base-Backbone interact. energy: -0.664 local terms energy: -319.756658 where: bonds (distance) C4'-P energy: -54.325 bonds (distance) P-C4' energy: -54.023 flat angles C4'-P-C4' energy: -74.850 flat angles P-C4'-P energy: -45.970 tors. eta vs tors. theta energy: -90.589 Dist. restrs. and SS energy: 6.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -930.900033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.900033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.960808 (E_RNA) where: Base-Base interactions energy: -653.527 where: short stacking energy: -261.175 Base-Backbone interact. energy: -2.129 local terms energy: -282.304457 where: bonds (distance) C4'-P energy: -48.569 bonds (distance) P-C4' energy: -66.161 flat angles C4'-P-C4' energy: -59.405 flat angles P-C4'-P energy: -39.497 tors. eta vs tors. theta energy: -68.672 Dist. restrs. and SS energy: 7.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -923.646623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.646623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.642580 (E_RNA) where: Base-Base interactions energy: -649.072 where: short stacking energy: -287.277 Base-Backbone interact. energy: -0.699 local terms energy: -280.871370 where: bonds (distance) C4'-P energy: -52.399 bonds (distance) P-C4' energy: -53.542 flat angles C4'-P-C4' energy: -55.979 flat angles P-C4'-P energy: -43.397 tors. eta vs tors. theta energy: -75.554 Dist. restrs. and SS energy: 6.996 (S_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: 409 Temperature: 1.200000 Total energy: -856.824981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.824981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.399831 (E_RNA) where: Base-Base interactions energy: -615.887 where: short stacking energy: -250.828 Base-Backbone interact. energy: 2.242 local terms energy: -247.753942 where: bonds (distance) C4'-P energy: -50.568 bonds (distance) P-C4' energy: -52.095 flat angles C4'-P-C4' energy: -51.688 flat angles P-C4'-P energy: -40.714 tors. eta vs tors. theta energy: -52.690 Dist. restrs. and SS energy: 4.575 (S_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: 409 Temperature: 1.250000 Total energy: -833.836603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.836603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.224141 (E_RNA) where: Base-Base interactions energy: -559.787 where: short stacking energy: -226.201 Base-Backbone interact. energy: 4.020 local terms energy: -280.456500 where: bonds (distance) C4'-P energy: -63.326 bonds (distance) P-C4' energy: -61.224 flat angles C4'-P-C4' energy: -67.098 flat angles P-C4'-P energy: -38.475 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 2.388 (S_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: 409 Temperature: 1.300000 Total energy: -870.897990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.897990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.245361 (E_RNA) where: Base-Base interactions energy: -615.786 where: short stacking energy: -264.300 Base-Backbone interact. energy: 0.463 local terms energy: -261.922328 where: bonds (distance) C4'-P energy: -48.434 bonds (distance) P-C4' energy: -48.114 flat angles C4'-P-C4' energy: -60.295 flat angles P-C4'-P energy: -37.293 tors. eta vs tors. theta energy: -67.786 Dist. restrs. and SS energy: 6.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -765.199529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.199529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.211286 (E_RNA) where: Base-Base interactions energy: -531.981 where: short stacking energy: -215.579 Base-Backbone interact. energy: 2.209 local terms energy: -239.439816 where: bonds (distance) C4'-P energy: -57.868 bonds (distance) P-C4' energy: -56.526 flat angles C4'-P-C4' energy: -51.905 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -43.462 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1141.649719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.649719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.764161 (E_RNA) where: Base-Base interactions energy: -813.895 where: short stacking energy: -314.539 Base-Backbone interact. energy: -1.683 local terms energy: -332.186296 where: bonds (distance) C4'-P energy: -68.777 bonds (distance) P-C4' energy: -59.844 flat angles C4'-P-C4' energy: -70.440 flat angles P-C4'-P energy: -45.698 tors. eta vs tors. theta energy: -87.428 Dist. restrs. and SS energy: 6.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1070.126395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.126395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.975798 (E_RNA) where: Base-Base interactions energy: -750.172 where: short stacking energy: -300.528 Base-Backbone interact. energy: -0.426 local terms energy: -326.377380 where: bonds (distance) C4'-P energy: -50.145 bonds (distance) P-C4' energy: -64.769 flat angles C4'-P-C4' energy: -74.763 flat angles P-C4'-P energy: -51.221 tors. eta vs tors. theta energy: -85.479 Dist. restrs. and SS energy: 6.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1061.316512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.316512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.277907 (E_RNA) where: Base-Base interactions energy: -753.010 where: short stacking energy: -312.984 Base-Backbone interact. energy: 0.714 local terms energy: -317.982099 where: bonds (distance) C4'-P energy: -52.553 bonds (distance) P-C4' energy: -61.671 flat angles C4'-P-C4' energy: -63.845 flat angles P-C4'-P energy: -50.548 tors. eta vs tors. theta energy: -89.365 Dist. restrs. and SS energy: 8.961 (S_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: 410 Temperature: 1.050000 Total energy: -1055.650291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.650291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.778482 (E_RNA) where: Base-Base interactions energy: -727.399 where: short stacking energy: -312.539 Base-Backbone interact. energy: -1.155 local terms energy: -335.224490 where: bonds (distance) C4'-P energy: -59.215 bonds (distance) P-C4' energy: -67.741 flat angles C4'-P-C4' energy: -70.110 flat angles P-C4'-P energy: -49.050 tors. eta vs tors. theta energy: -89.108 Dist. restrs. and SS energy: 8.128 (S_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: 410 Temperature: 1.100000 Total energy: -948.594264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.594264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.642934 (E_RNA) where: Base-Base interactions energy: -644.499 where: short stacking energy: -267.464 Base-Backbone interact. energy: -2.182 local terms energy: -307.961353 where: bonds (distance) C4'-P energy: -56.040 bonds (distance) P-C4' energy: -61.369 flat angles C4'-P-C4' energy: -68.771 flat angles P-C4'-P energy: -40.113 tors. eta vs tors. theta energy: -81.669 Dist. restrs. and SS energy: 6.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -896.552642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.552642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.300817 (E_RNA) where: Base-Base interactions energy: -630.096 where: short stacking energy: -279.386 Base-Backbone interact. energy: -0.015 local terms energy: -273.189090 where: bonds (distance) C4'-P energy: -51.101 bonds (distance) P-C4' energy: -56.027 flat angles C4'-P-C4' energy: -65.261 flat angles P-C4'-P energy: -37.533 tors. eta vs tors. theta energy: -63.267 Dist. restrs. and SS energy: 6.748 (S_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: 410 Temperature: 1.200000 Total energy: -870.052442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.052442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.755103 (E_RNA) where: Base-Base interactions energy: -605.252 where: short stacking energy: -245.017 Base-Backbone interact. energy: -1.578 local terms energy: -268.926008 where: bonds (distance) C4'-P energy: -51.347 bonds (distance) P-C4' energy: -48.279 flat angles C4'-P-C4' energy: -58.587 flat angles P-C4'-P energy: -48.019 tors. eta vs tors. theta energy: -62.694 Dist. restrs. and SS energy: 5.703 (S_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: 410 Temperature: 1.250000 Total energy: -845.999802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.999802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.170797 (E_RNA) where: Base-Base interactions energy: -577.179 where: short stacking energy: -227.240 Base-Backbone interact. energy: -1.030 local terms energy: -269.961953 where: bonds (distance) C4'-P energy: -47.070 bonds (distance) P-C4' energy: -55.084 flat angles C4'-P-C4' energy: -66.589 flat angles P-C4'-P energy: -35.376 tors. eta vs tors. theta energy: -65.844 Dist. restrs. and SS energy: 2.171 (S_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: 410 Temperature: 1.300000 Total energy: -818.411359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.411359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.230276 (E_RNA) where: Base-Base interactions energy: -540.416 where: short stacking energy: -225.985 Base-Backbone interact. energy: 0.812 local terms energy: -285.625738 where: bonds (distance) C4'-P energy: -62.763 bonds (distance) P-C4' energy: -65.690 flat angles C4'-P-C4' energy: -57.653 flat angles P-C4'-P energy: -41.434 tors. eta vs tors. theta energy: -58.087 Dist. restrs. and SS energy: 6.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -752.058318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.058318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.410175 (E_RNA) where: Base-Base interactions energy: -513.675 where: short stacking energy: -208.592 Base-Backbone interact. energy: -0.725 local terms energy: -247.010351 where: bonds (distance) C4'-P energy: -51.625 bonds (distance) P-C4' energy: -58.650 flat angles C4'-P-C4' energy: -50.405 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -58.837 Dist. restrs. and SS energy: 9.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1134.350520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.350520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.675946 (E_RNA) where: Base-Base interactions energy: -801.529 where: short stacking energy: -317.785 Base-Backbone interact. energy: -0.894 local terms energy: -339.252999 where: bonds (distance) C4'-P energy: -63.780 bonds (distance) P-C4' energy: -72.300 flat angles C4'-P-C4' energy: -71.596 flat angles P-C4'-P energy: -45.001 tors. eta vs tors. theta energy: -86.575 Dist. restrs. and SS energy: 7.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1071.351654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.351654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.273430 (E_RNA) where: Base-Base interactions energy: -730.950 where: short stacking energy: -321.307 Base-Backbone interact. energy: -0.488 local terms energy: -346.835237 where: bonds (distance) C4'-P energy: -65.597 bonds (distance) P-C4' energy: -65.843 flat angles C4'-P-C4' energy: -74.975 flat angles P-C4'-P energy: -47.115 tors. eta vs tors. theta energy: -93.306 Dist. restrs. and SS energy: 6.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1063.130008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.130008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.274315 (E_RNA) where: Base-Base interactions energy: -726.480 where: short stacking energy: -295.963 Base-Backbone interact. energy: -1.156 local terms energy: -342.637773 where: bonds (distance) C4'-P energy: -71.378 bonds (distance) P-C4' energy: -59.303 flat angles C4'-P-C4' energy: -72.301 flat angles P-C4'-P energy: -46.795 tors. eta vs tors. theta energy: -92.862 Dist. restrs. and SS energy: 7.144 (S_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: 411 Temperature: 1.050000 Total energy: -1053.812196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.812196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.323964 (E_RNA) where: Base-Base interactions energy: -716.286 where: short stacking energy: -300.485 Base-Backbone interact. energy: 1.471 local terms energy: -345.508638 where: bonds (distance) C4'-P energy: -63.575 bonds (distance) P-C4' energy: -70.703 flat angles C4'-P-C4' energy: -73.224 flat angles P-C4'-P energy: -47.604 tors. eta vs tors. theta energy: -90.402 Dist. restrs. and SS energy: 6.512 (S_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: 411 Temperature: 1.100000 Total energy: -954.582511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.582511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.291695 (E_RNA) where: Base-Base interactions energy: -658.835 where: short stacking energy: -294.374 Base-Backbone interact. energy: -1.719 local terms energy: -299.737531 where: bonds (distance) C4'-P energy: -55.640 bonds (distance) P-C4' energy: -55.685 flat angles C4'-P-C4' energy: -61.557 flat angles P-C4'-P energy: -44.120 tors. eta vs tors. theta energy: -82.735 Dist. restrs. and SS energy: 5.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -873.179717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.179717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.696095 (E_RNA) where: Base-Base interactions energy: -591.038 where: short stacking energy: -253.001 Base-Backbone interact. energy: 0.912 local terms energy: -288.569879 where: bonds (distance) C4'-P energy: -62.666 bonds (distance) P-C4' energy: -47.626 flat angles C4'-P-C4' energy: -67.133 flat angles P-C4'-P energy: -36.956 tors. eta vs tors. theta energy: -74.190 Dist. restrs. and SS energy: 5.516 (S_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: 411 Temperature: 1.200000 Total energy: -885.860379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.860379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.180292 (E_RNA) where: Base-Base interactions energy: -620.266 where: short stacking energy: -266.602 Base-Backbone interact. energy: -0.321 local terms energy: -269.592750 where: bonds (distance) C4'-P energy: -47.687 bonds (distance) P-C4' energy: -54.002 flat angles C4'-P-C4' energy: -60.833 flat angles P-C4'-P energy: -39.900 tors. eta vs tors. theta energy: -67.170 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -837.417061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.417061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.855950 (E_RNA) where: Base-Base interactions energy: -578.465 where: short stacking energy: -246.172 Base-Backbone interact. energy: 0.107 local terms energy: -265.498231 where: bonds (distance) C4'-P energy: -50.819 bonds (distance) P-C4' energy: -55.096 flat angles C4'-P-C4' energy: -49.819 flat angles P-C4'-P energy: -43.688 tors. eta vs tors. theta energy: -66.076 Dist. restrs. and SS energy: 6.439 (S_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: 411 Temperature: 1.300000 Total energy: -776.573520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.573520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.202440 (E_RNA) where: Base-Base interactions energy: -536.954 where: short stacking energy: -224.316 Base-Backbone interact. energy: -0.634 local terms energy: -239.614828 where: bonds (distance) C4'-P energy: -51.844 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -67.744 flat angles P-C4'-P energy: -30.276 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -767.129916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.129916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.477074 (E_RNA) where: Base-Base interactions energy: -515.326 where: short stacking energy: -208.037 Base-Backbone interact. energy: 0.943 local terms energy: -258.093957 where: bonds (distance) C4'-P energy: -55.170 bonds (distance) P-C4' energy: -62.635 flat angles C4'-P-C4' energy: -49.969 flat angles P-C4'-P energy: -36.570 tors. eta vs tors. theta energy: -53.749 Dist. restrs. and SS energy: 5.347 (S_DIST_RNA) chem. 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: -1143.914184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.914184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.738765 (E_RNA) where: Base-Base interactions energy: -802.965 where: short stacking energy: -324.181 Base-Backbone interact. energy: -1.226 local terms energy: -345.548073 where: bonds (distance) C4'-P energy: -58.033 bonds (distance) P-C4' energy: -68.136 flat angles C4'-P-C4' energy: -75.719 flat angles P-C4'-P energy: -50.724 tors. eta vs tors. theta energy: -92.935 Dist. restrs. and SS energy: 5.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1072.550237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.550237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.331160 (E_RNA) where: Base-Base interactions energy: -734.686 where: short stacking energy: -330.752 Base-Backbone interact. energy: -0.599 local terms energy: -344.045756 where: bonds (distance) C4'-P energy: -63.645 bonds (distance) P-C4' energy: -57.914 flat angles C4'-P-C4' energy: -78.667 flat angles P-C4'-P energy: -55.085 tors. eta vs tors. theta energy: -88.734 Dist. restrs. and SS energy: 6.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1083.701767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.701767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.240096 (E_RNA) where: Base-Base interactions energy: -745.665 where: short stacking energy: -329.312 Base-Backbone interact. energy: -1.125 local terms energy: -342.450238 where: bonds (distance) C4'-P energy: -68.328 bonds (distance) P-C4' energy: -49.712 flat angles C4'-P-C4' energy: -71.448 flat angles P-C4'-P energy: -49.335 tors. eta vs tors. theta energy: -103.628 Dist. restrs. and SS energy: 5.538 (S_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: 412 Temperature: 1.050000 Total energy: -1039.200663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.200663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.503945 (E_RNA) where: Base-Base interactions energy: -719.866 where: short stacking energy: -287.680 Base-Backbone interact. energy: -3.706 local terms energy: -321.932288 where: bonds (distance) C4'-P energy: -62.372 bonds (distance) P-C4' energy: -56.967 flat angles C4'-P-C4' energy: -73.911 flat angles P-C4'-P energy: -42.553 tors. eta vs tors. theta energy: -86.128 Dist. restrs. and SS energy: 6.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -903.309577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.309577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.365766 (E_RNA) where: Base-Base interactions energy: -616.479 where: short stacking energy: -261.777 Base-Backbone interact. energy: 2.548 local terms energy: -296.434717 where: bonds (distance) C4'-P energy: -61.843 bonds (distance) P-C4' energy: -63.937 flat angles C4'-P-C4' energy: -60.675 flat angles P-C4'-P energy: -49.341 tors. eta vs tors. theta energy: -60.639 Dist. restrs. and SS energy: 7.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -923.512728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.512728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.811850 (E_RNA) where: Base-Base interactions energy: -619.464 where: short stacking energy: -256.063 Base-Backbone interact. energy: -1.928 local terms energy: -308.419518 where: bonds (distance) C4'-P energy: -62.491 bonds (distance) P-C4' energy: -66.424 flat angles C4'-P-C4' energy: -61.220 flat angles P-C4'-P energy: -51.535 tors. eta vs tors. theta energy: -66.749 Dist. restrs. and SS energy: 6.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -884.078872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.078872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.310267 (E_RNA) where: Base-Base interactions energy: -610.003 where: short stacking energy: -281.753 Base-Backbone interact. energy: -1.177 local terms energy: -281.130326 where: bonds (distance) C4'-P energy: -33.981 bonds (distance) P-C4' energy: -62.031 flat angles C4'-P-C4' energy: -66.825 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -81.370 Dist. restrs. and SS energy: 8.231 (S_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: 412 Temperature: 1.250000 Total energy: -828.085309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.085309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.562988 (E_RNA) where: Base-Base interactions energy: -577.372 where: short stacking energy: -243.481 Base-Backbone interact. energy: 1.072 local terms energy: -258.262275 where: bonds (distance) C4'-P energy: -48.001 bonds (distance) P-C4' energy: -67.590 flat angles C4'-P-C4' energy: -49.266 flat angles P-C4'-P energy: -37.911 tors. eta vs tors. theta energy: -55.494 Dist. restrs. and SS energy: 6.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -771.515838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.515838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.629790 (E_RNA) where: Base-Base interactions energy: -541.262 where: short stacking energy: -214.763 Base-Backbone interact. energy: 0.063 local terms energy: -233.430653 where: bonds (distance) C4'-P energy: -51.515 bonds (distance) P-C4' energy: -56.888 flat angles C4'-P-C4' energy: -50.147 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -42.668 Dist. restrs. and SS energy: 3.114 (S_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: 412 Temperature: 1.350000 Total energy: -725.373446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.373446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.415714 (E_RNA) where: Base-Base interactions energy: -484.550 where: short stacking energy: -193.990 Base-Backbone interact. energy: -0.141 local terms energy: -243.724539 where: bonds (distance) C4'-P energy: -63.018 bonds (distance) P-C4' energy: -52.393 flat angles C4'-P-C4' energy: -43.138 flat angles P-C4'-P energy: -37.805 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. 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: -1147.856866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.856866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.963466 (E_RNA) where: Base-Base interactions energy: -813.592 where: short stacking energy: -315.961 Base-Backbone interact. energy: -2.292 local terms energy: -338.079433 where: bonds (distance) C4'-P energy: -62.291 bonds (distance) P-C4' energy: -63.416 flat angles C4'-P-C4' energy: -68.607 flat angles P-C4'-P energy: -51.561 tors. eta vs tors. theta energy: -92.205 Dist. restrs. and SS energy: 6.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1103.481220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.481220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.620755 (E_RNA) where: Base-Base interactions energy: -761.565 where: short stacking energy: -326.120 Base-Backbone interact. energy: -0.034 local terms energy: -348.021964 where: bonds (distance) C4'-P energy: -58.164 bonds (distance) P-C4' energy: -59.038 flat angles C4'-P-C4' energy: -76.021 flat angles P-C4'-P energy: -55.132 tors. eta vs tors. theta energy: -99.667 Dist. restrs. and SS energy: 6.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1042.476900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.476900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.761997 (E_RNA) where: Base-Base interactions energy: -709.970 where: short stacking energy: -304.877 Base-Backbone interact. energy: -0.311 local terms energy: -339.480983 where: bonds (distance) C4'-P energy: -62.780 bonds (distance) P-C4' energy: -76.614 flat angles C4'-P-C4' energy: -71.847 flat angles P-C4'-P energy: -47.870 tors. eta vs tors. theta energy: -80.370 Dist. restrs. and SS energy: 7.285 (S_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: 413 Temperature: 1.050000 Total energy: -1017.612009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.612009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.752050 (E_RNA) where: Base-Base interactions energy: -696.980 where: short stacking energy: -284.580 Base-Backbone interact. energy: -2.331 local terms energy: -323.441094 where: bonds (distance) C4'-P energy: -62.584 bonds (distance) P-C4' energy: -60.647 flat angles C4'-P-C4' energy: -64.473 flat angles P-C4'-P energy: -49.218 tors. eta vs tors. theta energy: -86.519 Dist. restrs. and SS energy: 5.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -924.184882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.184882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.510516 (E_RNA) where: Base-Base interactions energy: -653.150 where: short stacking energy: -270.610 Base-Backbone interact. energy: -0.313 local terms energy: -280.047928 where: bonds (distance) C4'-P energy: -53.185 bonds (distance) P-C4' energy: -49.692 flat angles C4'-P-C4' energy: -59.326 flat angles P-C4'-P energy: -44.095 tors. eta vs tors. theta energy: -73.749 Dist. restrs. and SS energy: 9.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -922.221100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.221100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.349315 (E_RNA) where: Base-Base interactions energy: -643.881 where: short stacking energy: -275.039 Base-Backbone interact. energy: 1.435 local terms energy: -286.903808 where: bonds (distance) C4'-P energy: -53.116 bonds (distance) P-C4' energy: -53.843 flat angles C4'-P-C4' energy: -63.381 flat angles P-C4'-P energy: -39.571 tors. eta vs tors. theta energy: -76.994 Dist. restrs. and SS energy: 7.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -911.781068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.781068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.272503 (E_RNA) where: Base-Base interactions energy: -627.493 where: short stacking energy: -254.929 Base-Backbone interact. energy: -1.638 local terms energy: -290.140878 where: bonds (distance) C4'-P energy: -58.893 bonds (distance) P-C4' energy: -55.465 flat angles C4'-P-C4' energy: -59.851 flat angles P-C4'-P energy: -41.094 tors. eta vs tors. theta energy: -74.838 Dist. restrs. and SS energy: 7.491 (S_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: 413 Temperature: 1.250000 Total energy: -771.045863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.045863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.388576 (E_RNA) where: Base-Base interactions energy: -536.166 where: short stacking energy: -205.193 Base-Backbone interact. energy: -0.457 local terms energy: -241.765385 where: bonds (distance) C4'-P energy: -55.360 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -53.069 flat angles P-C4'-P energy: -37.479 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 7.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -750.684221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.684221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.161507 (E_RNA) where: Base-Base interactions energy: -496.118 where: short stacking energy: -199.924 Base-Backbone interact. energy: -1.704 local terms energy: -254.339196 where: bonds (distance) C4'-P energy: -58.378 bonds (distance) P-C4' energy: -54.456 flat angles C4'-P-C4' energy: -56.823 flat angles P-C4'-P energy: -37.715 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 1.477 (S_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: 413 Temperature: 1.350000 Total energy: -717.948587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.948587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.650510 (E_RNA) where: Base-Base interactions energy: -502.828 where: short stacking energy: -196.676 Base-Backbone interact. energy: 0.538 local terms energy: -222.360450 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -49.388 flat angles P-C4'-P energy: -45.895 tors. eta vs tors. theta energy: -42.108 Dist. restrs. and SS energy: 6.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1107.751999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.751999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.303378 (E_RNA) where: Base-Base interactions energy: -759.541 where: short stacking energy: -317.974 Base-Backbone interact. energy: -1.063 local terms energy: -353.699296 where: bonds (distance) C4'-P energy: -68.593 bonds (distance) P-C4' energy: -64.804 flat angles C4'-P-C4' energy: -74.240 flat angles P-C4'-P energy: -52.158 tors. eta vs tors. theta energy: -93.905 Dist. restrs. and SS energy: 6.551 (S_DIST_RNA) chem. 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: -1111.250315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.250315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.760419 (E_RNA) where: Base-Base interactions energy: -781.392 where: short stacking energy: -308.364 Base-Backbone interact. energy: -1.920 local terms energy: -334.447713 where: bonds (distance) C4'-P energy: -56.642 bonds (distance) P-C4' energy: -64.155 flat angles C4'-P-C4' energy: -72.929 flat angles P-C4'-P energy: -47.088 tors. eta vs tors. theta energy: -93.635 Dist. restrs. and SS energy: 6.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1059.640968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.640968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.777152 (E_RNA) where: Base-Base interactions energy: -750.732 where: short stacking energy: -299.102 Base-Backbone interact. energy: -2.024 local terms energy: -313.020696 where: bonds (distance) C4'-P energy: -62.313 bonds (distance) P-C4' energy: -56.742 flat angles C4'-P-C4' energy: -63.352 flat angles P-C4'-P energy: -38.683 tors. eta vs tors. theta energy: -91.931 Dist. restrs. and SS energy: 6.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1036.242971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.242971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.223346 (E_RNA) where: Base-Base interactions energy: -720.571 where: short stacking energy: -309.407 Base-Backbone interact. energy: -0.330 local terms energy: -320.322418 where: bonds (distance) C4'-P energy: -66.044 bonds (distance) P-C4' energy: -61.029 flat angles C4'-P-C4' energy: -56.085 flat angles P-C4'-P energy: -46.601 tors. eta vs tors. theta energy: -90.564 Dist. restrs. and SS energy: 4.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -918.113308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.113308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.995310 (E_RNA) where: Base-Base interactions energy: -621.257 where: short stacking energy: -259.092 Base-Backbone interact. energy: -1.155 local terms energy: -304.583273 where: bonds (distance) C4'-P energy: -61.622 bonds (distance) P-C4' energy: -61.028 flat angles C4'-P-C4' energy: -66.942 flat angles P-C4'-P energy: -45.246 tors. eta vs tors. theta energy: -69.746 Dist. restrs. and SS energy: 8.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -910.373940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.373940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.461688 (E_RNA) where: Base-Base interactions energy: -613.759 where: short stacking energy: -264.629 Base-Backbone interact. energy: -0.447 local terms energy: -302.255845 where: bonds (distance) C4'-P energy: -62.544 bonds (distance) P-C4' energy: -56.858 flat angles C4'-P-C4' energy: -64.105 flat angles P-C4'-P energy: -47.454 tors. eta vs tors. theta energy: -71.294 Dist. restrs. and SS energy: 6.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -912.436830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.436830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.500610 (E_RNA) where: Base-Base interactions energy: -620.852 where: short stacking energy: -247.733 Base-Backbone interact. energy: 0.532 local terms energy: -299.180584 where: bonds (distance) C4'-P energy: -65.831 bonds (distance) P-C4' energy: -62.697 flat angles C4'-P-C4' energy: -58.471 flat angles P-C4'-P energy: -39.904 tors. eta vs tors. theta energy: -72.278 Dist. restrs. and SS energy: 7.064 (S_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: 414 Temperature: 1.250000 Total energy: -753.027200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.027200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.363671 (E_RNA) where: Base-Base interactions energy: -512.309 where: short stacking energy: -231.270 Base-Backbone interact. energy: -1.658 local terms energy: -248.396879 where: bonds (distance) C4'-P energy: -45.266 bonds (distance) P-C4' energy: -60.553 flat angles C4'-P-C4' energy: -53.734 flat angles P-C4'-P energy: -35.854 tors. eta vs tors. theta energy: -52.989 Dist. restrs. and SS energy: 9.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -752.755195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.755195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.973757 (E_RNA) where: Base-Base interactions energy: -494.356 where: short stacking energy: -215.899 Base-Backbone interact. energy: -0.454 local terms energy: -264.163145 where: bonds (distance) C4'-P energy: -60.684 bonds (distance) P-C4' energy: -61.538 flat angles C4'-P-C4' energy: -58.328 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 6.219 (S_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: 414 Temperature: 1.350000 Total energy: -730.423127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.423127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.592210 (E_RNA) where: Base-Base interactions energy: -499.488 where: short stacking energy: -205.361 Base-Backbone interact. energy: -0.557 local terms energy: -237.547053 where: bonds (distance) C4'-P energy: -48.172 bonds (distance) P-C4' energy: -48.649 flat angles C4'-P-C4' energy: -62.443 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -44.355 Dist. restrs. and SS energy: 7.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1113.710753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.710753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.773068 (E_RNA) where: Base-Base interactions energy: -776.047 where: short stacking energy: -322.063 Base-Backbone interact. energy: -1.115 local terms energy: -342.610520 where: bonds (distance) C4'-P energy: -63.137 bonds (distance) P-C4' energy: -65.040 flat angles C4'-P-C4' energy: -73.531 flat angles P-C4'-P energy: -47.038 tors. eta vs tors. theta energy: -93.864 Dist. restrs. and SS energy: 6.062 (S_DIST_RNA) chem. 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: -1132.713359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.713359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.937744 (E_RNA) where: Base-Base interactions energy: -801.592 where: short stacking energy: -321.907 Base-Backbone interact. energy: 0.359 local terms energy: -337.705510 where: bonds (distance) C4'-P energy: -72.628 bonds (distance) P-C4' energy: -63.999 flat angles C4'-P-C4' energy: -66.968 flat angles P-C4'-P energy: -44.276 tors. eta vs tors. theta energy: -89.835 Dist. restrs. and SS energy: 6.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1082.530713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.530713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.272691 (E_RNA) where: Base-Base interactions energy: -767.592 where: short stacking energy: -317.493 Base-Backbone interact. energy: -1.789 local terms energy: -319.891818 where: bonds (distance) C4'-P energy: -48.942 bonds (distance) P-C4' energy: -59.865 flat angles C4'-P-C4' energy: -75.322 flat angles P-C4'-P energy: -43.332 tors. eta vs tors. theta energy: -92.431 Dist. restrs. and SS energy: 6.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1017.830639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.830639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.106205 (E_RNA) where: Base-Base interactions energy: -694.399 where: short stacking energy: -299.050 Base-Backbone interact. energy: -0.671 local terms energy: -329.036113 where: bonds (distance) C4'-P energy: -63.234 bonds (distance) P-C4' energy: -66.329 flat angles C4'-P-C4' energy: -63.664 flat angles P-C4'-P energy: -47.611 tors. eta vs tors. theta energy: -88.197 Dist. restrs. and SS energy: 6.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -929.724250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.724250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.345606 (E_RNA) where: Base-Base interactions energy: -645.395 where: short stacking energy: -258.209 Base-Backbone interact. energy: -0.640 local terms energy: -293.310541 where: bonds (distance) C4'-P energy: -55.524 bonds (distance) P-C4' energy: -63.954 flat angles C4'-P-C4' energy: -62.898 flat angles P-C4'-P energy: -45.454 tors. eta vs tors. theta energy: -65.481 Dist. restrs. and SS energy: 9.621 (S_DIST_RNA) chem. 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: -936.320730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.320730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.400506 (E_RNA) where: Base-Base interactions energy: -635.389 where: short stacking energy: -287.779 Base-Backbone interact. energy: -0.829 local terms energy: -306.183190 where: bonds (distance) C4'-P energy: -66.573 bonds (distance) P-C4' energy: -57.262 flat angles C4'-P-C4' energy: -56.867 flat angles P-C4'-P energy: -42.848 tors. eta vs tors. theta energy: -82.634 Dist. restrs. and SS energy: 6.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -889.304709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.304709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.512296 (E_RNA) where: Base-Base interactions energy: -603.010 where: short stacking energy: -255.330 Base-Backbone interact. energy: -0.100 local terms energy: -292.402584 where: bonds (distance) C4'-P energy: -52.161 bonds (distance) P-C4' energy: -63.394 flat angles C4'-P-C4' energy: -63.118 flat angles P-C4'-P energy: -36.252 tors. eta vs tors. theta energy: -77.477 Dist. restrs. and SS energy: 6.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -813.525431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.525431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.349366 (E_RNA) where: Base-Base interactions energy: -569.443 where: short stacking energy: -237.289 Base-Backbone interact. energy: -0.381 local terms energy: -245.524943 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -53.070 flat angles C4'-P-C4' energy: -61.296 flat angles P-C4'-P energy: -38.620 tors. eta vs tors. theta energy: -63.180 Dist. restrs. and SS energy: 1.824 (S_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: 415 Temperature: 1.300000 Total energy: -732.311535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.311535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.368955 (E_RNA) where: Base-Base interactions energy: -504.343 where: short stacking energy: -219.551 Base-Backbone interact. energy: -0.272 local terms energy: -232.754361 where: bonds (distance) C4'-P energy: -54.511 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -46.825 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -52.518 Dist. restrs. and SS energy: 5.057 (S_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: 415 Temperature: 1.350000 Total energy: -784.042433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.042433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.155808 (E_RNA) where: Base-Base interactions energy: -552.627 where: short stacking energy: -220.135 Base-Backbone interact. energy: -2.396 local terms energy: -231.132478 where: bonds (distance) C4'-P energy: -48.162 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -55.225 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -63.252 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1110.056175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.056175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.440414 (E_RNA) where: Base-Base interactions energy: -776.332 where: short stacking energy: -317.180 Base-Backbone interact. energy: -0.063 local terms energy: -340.045435 where: bonds (distance) C4'-P energy: -64.596 bonds (distance) P-C4' energy: -63.962 flat angles C4'-P-C4' energy: -73.079 flat angles P-C4'-P energy: -50.273 tors. eta vs tors. theta energy: -88.136 Dist. restrs. and SS energy: 6.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1117.297470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.297470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.089572 (E_RNA) where: Base-Base interactions energy: -774.226 where: short stacking energy: -313.208 Base-Backbone interact. energy: -1.573 local terms energy: -348.290628 where: bonds (distance) C4'-P energy: -63.430 bonds (distance) P-C4' energy: -64.720 flat angles C4'-P-C4' energy: -70.730 flat angles P-C4'-P energy: -53.739 tors. eta vs tors. theta energy: -95.670 Dist. restrs. and SS energy: 6.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1094.880212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.880212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.059388 (E_RNA) where: Base-Base interactions energy: -753.299 where: short stacking energy: -315.135 Base-Backbone interact. energy: 1.464 local terms energy: -349.224194 where: bonds (distance) C4'-P energy: -62.728 bonds (distance) P-C4' energy: -69.416 flat angles C4'-P-C4' energy: -76.274 flat angles P-C4'-P energy: -42.028 tors. eta vs tors. theta energy: -98.779 Dist. restrs. and SS energy: 6.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -989.545322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.545322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.881372 (E_RNA) where: Base-Base interactions energy: -675.874 where: short stacking energy: -296.373 Base-Backbone interact. energy: -0.372 local terms energy: -319.634846 where: bonds (distance) C4'-P energy: -56.142 bonds (distance) P-C4' energy: -59.679 flat angles C4'-P-C4' energy: -75.392 flat angles P-C4'-P energy: -40.778 tors. eta vs tors. theta energy: -87.643 Dist. restrs. and SS energy: 6.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -955.453343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.453343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.065447 (E_RNA) where: Base-Base interactions energy: -636.933 where: short stacking energy: -276.998 Base-Backbone interact. energy: -0.936 local terms energy: -324.196623 where: bonds (distance) C4'-P energy: -60.595 bonds (distance) P-C4' energy: -61.679 flat angles C4'-P-C4' energy: -66.165 flat angles P-C4'-P energy: -55.387 tors. eta vs tors. theta energy: -80.371 Dist. restrs. and SS energy: 6.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -919.871499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.871499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.243002 (E_RNA) where: Base-Base interactions energy: -617.346 where: short stacking energy: -270.049 Base-Backbone interact. energy: 1.168 local terms energy: -311.064847 where: bonds (distance) C4'-P energy: -60.512 bonds (distance) P-C4' energy: -57.798 flat angles C4'-P-C4' energy: -69.736 flat angles P-C4'-P energy: -45.928 tors. eta vs tors. theta energy: -77.091 Dist. restrs. and SS energy: 7.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -895.756893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.756893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.195681 (E_RNA) where: Base-Base interactions energy: -614.060 where: short stacking energy: -267.398 Base-Backbone interact. energy: 0.219 local terms energy: -289.354114 where: bonds (distance) C4'-P energy: -56.562 bonds (distance) P-C4' energy: -52.010 flat angles C4'-P-C4' energy: -64.180 flat angles P-C4'-P energy: -39.211 tors. eta vs tors. theta energy: -77.390 Dist. restrs. and SS energy: 7.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -805.095077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.095077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.046083 (E_RNA) where: Base-Base interactions energy: -544.246 where: short stacking energy: -220.273 Base-Backbone interact. energy: -0.153 local terms energy: -264.647725 where: bonds (distance) C4'-P energy: -49.801 bonds (distance) P-C4' energy: -56.532 flat angles C4'-P-C4' energy: -48.041 flat angles P-C4'-P energy: -41.732 tors. eta vs tors. theta energy: -68.542 Dist. restrs. and SS energy: 3.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -719.138124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.138124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.820274 (E_RNA) where: Base-Base interactions energy: -482.764 where: short stacking energy: -193.800 Base-Backbone interact. energy: 0.989 local terms energy: -247.045389 where: bonds (distance) C4'-P energy: -43.705 bonds (distance) P-C4' energy: -61.938 flat angles C4'-P-C4' energy: -49.090 flat angles P-C4'-P energy: -44.959 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 9.682 (S_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: 416 Temperature: 1.350000 Total energy: -753.584761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.584761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.916539 (E_RNA) where: Base-Base interactions energy: -530.360 where: short stacking energy: -227.851 Base-Backbone interact. energy: 3.748 local terms energy: -229.304597 where: bonds (distance) C4'-P energy: -49.904 bonds (distance) P-C4' energy: -49.649 flat angles C4'-P-C4' energy: -48.211 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -53.966 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1121.205736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.205736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.206704 (E_RNA) where: Base-Base interactions energy: -769.439 where: short stacking energy: -331.926 Base-Backbone interact. energy: -1.560 local terms energy: -357.207129 where: bonds (distance) C4'-P energy: -65.599 bonds (distance) P-C4' energy: -69.581 flat angles C4'-P-C4' energy: -72.470 flat angles P-C4'-P energy: -51.135 tors. eta vs tors. theta energy: -98.423 Dist. restrs. and SS energy: 7.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1097.550840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.550840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.338147 (E_RNA) where: Base-Base interactions energy: -766.305 where: short stacking energy: -333.635 Base-Backbone interact. energy: -0.317 local terms energy: -337.716365 where: bonds (distance) C4'-P energy: -55.471 bonds (distance) P-C4' energy: -62.489 flat angles C4'-P-C4' energy: -79.916 flat angles P-C4'-P energy: -41.914 tors. eta vs tors. theta energy: -97.926 Dist. restrs. and SS energy: 6.787 (S_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: 417 Temperature: 1.000000 Total energy: -1097.630361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.630361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.723540 (E_RNA) where: Base-Base interactions energy: -778.506 where: short stacking energy: -302.153 Base-Backbone interact. energy: -1.056 local terms energy: -325.161667 where: bonds (distance) C4'-P energy: -59.114 bonds (distance) P-C4' energy: -65.569 flat angles C4'-P-C4' energy: -65.864 flat angles P-C4'-P energy: -44.883 tors. eta vs tors. theta energy: -89.731 Dist. restrs. and SS energy: 7.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1009.878315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.878315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.970442 (E_RNA) where: Base-Base interactions energy: -689.440 where: short stacking energy: -295.682 Base-Backbone interact. energy: -1.132 local terms energy: -326.398200 where: bonds (distance) C4'-P energy: -63.348 bonds (distance) P-C4' energy: -61.239 flat angles C4'-P-C4' energy: -71.971 flat angles P-C4'-P energy: -47.802 tors. eta vs tors. theta energy: -82.038 Dist. restrs. and SS energy: 7.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -955.502744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.502744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.888584 (E_RNA) where: Base-Base interactions energy: -662.067 where: short stacking energy: -269.871 Base-Backbone interact. energy: -0.600 local terms energy: -299.221938 where: bonds (distance) C4'-P energy: -61.026 bonds (distance) P-C4' energy: -60.004 flat angles C4'-P-C4' energy: -60.219 flat angles P-C4'-P energy: -44.573 tors. eta vs tors. theta energy: -73.399 Dist. restrs. and SS energy: 6.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -917.989582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.989582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.856168 (E_RNA) where: Base-Base interactions energy: -631.539 where: short stacking energy: -267.349 Base-Backbone interact. energy: -0.808 local terms energy: -293.508966 where: bonds (distance) C4'-P energy: -58.448 bonds (distance) P-C4' energy: -55.071 flat angles C4'-P-C4' energy: -58.999 flat angles P-C4'-P energy: -39.741 tors. eta vs tors. theta energy: -81.251 Dist. restrs. and SS energy: 7.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -886.045613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.045613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.279270 (E_RNA) where: Base-Base interactions energy: -611.726 where: short stacking energy: -260.235 Base-Backbone interact. energy: -1.063 local terms energy: -280.490213 where: bonds (distance) C4'-P energy: -49.120 bonds (distance) P-C4' energy: -56.646 flat angles C4'-P-C4' energy: -65.581 flat angles P-C4'-P energy: -35.772 tors. eta vs tors. theta energy: -73.372 Dist. restrs. and SS energy: 7.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -811.014345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.014345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.880797 (E_RNA) where: Base-Base interactions energy: -542.033 where: short stacking energy: -227.940 Base-Backbone interact. energy: 0.517 local terms energy: -271.365176 where: bonds (distance) C4'-P energy: -52.739 bonds (distance) P-C4' energy: -57.020 flat angles C4'-P-C4' energy: -55.973 flat angles P-C4'-P energy: -42.831 tors. eta vs tors. theta energy: -62.802 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -745.756875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.756875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.180426 (E_RNA) where: Base-Base interactions energy: -507.922 where: short stacking energy: -217.625 Base-Backbone interact. energy: 4.154 local terms energy: -249.411956 where: bonds (distance) C4'-P energy: -51.391 bonds (distance) P-C4' energy: -51.855 flat angles C4'-P-C4' energy: -55.853 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -62.502 Dist. restrs. and SS energy: 7.424 (S_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: 417 Temperature: 1.350000 Total energy: -782.030289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.030289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.451313 (E_RNA) where: Base-Base interactions energy: -548.024 where: short stacking energy: -231.397 Base-Backbone interact. energy: 1.792 local terms energy: -241.219260 where: bonds (distance) C4'-P energy: -44.919 bonds (distance) P-C4' energy: -44.895 flat angles C4'-P-C4' energy: -61.293 flat angles P-C4'-P energy: -37.881 tors. eta vs tors. theta energy: -52.231 Dist. restrs. and SS energy: 5.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1112.027299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.027299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.769192 (E_RNA) where: Base-Base interactions energy: -775.573 where: short stacking energy: -327.277 Base-Backbone interact. energy: 0.721 local terms energy: -343.917217 where: bonds (distance) C4'-P energy: -69.118 bonds (distance) P-C4' energy: -58.695 flat angles C4'-P-C4' energy: -76.309 flat angles P-C4'-P energy: -43.533 tors. eta vs tors. theta energy: -96.263 Dist. restrs. and SS energy: 6.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1091.155242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.155242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.855348 (E_RNA) where: Base-Base interactions energy: -756.497 where: short stacking energy: -306.071 Base-Backbone interact. energy: -1.550 local terms energy: -339.807784 where: bonds (distance) C4'-P energy: -63.650 bonds (distance) P-C4' energy: -61.559 flat angles C4'-P-C4' energy: -76.060 flat angles P-C4'-P energy: -48.755 tors. eta vs tors. theta energy: -89.783 Dist. restrs. and SS energy: 6.700 (S_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: 418 Temperature: 1.000000 Total energy: -1097.526834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.526834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.198818 (E_RNA) where: Base-Base interactions energy: -781.826 where: short stacking energy: -307.236 Base-Backbone interact. energy: -1.187 local terms energy: -320.185473 where: bonds (distance) C4'-P energy: -59.934 bonds (distance) P-C4' energy: -62.408 flat angles C4'-P-C4' energy: -67.019 flat angles P-C4'-P energy: -45.266 tors. eta vs tors. theta energy: -85.558 Dist. restrs. and SS energy: 5.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1000.088788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.088788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.517809 (E_RNA) where: Base-Base interactions energy: -696.516 where: short stacking energy: -302.123 Base-Backbone interact. energy: -0.728 local terms energy: -309.273791 where: bonds (distance) C4'-P energy: -55.022 bonds (distance) P-C4' energy: -54.116 flat angles C4'-P-C4' energy: -69.314 flat angles P-C4'-P energy: -47.990 tors. eta vs tors. theta energy: -82.832 Dist. restrs. and SS energy: 6.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -928.092725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.092725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.849819 (E_RNA) where: Base-Base interactions energy: -624.778 where: short stacking energy: -252.717 Base-Backbone interact. energy: -2.175 local terms energy: -306.897160 where: bonds (distance) C4'-P energy: -59.154 bonds (distance) P-C4' energy: -66.668 flat angles C4'-P-C4' energy: -62.719 flat angles P-C4'-P energy: -47.643 tors. eta vs tors. theta energy: -70.713 Dist. restrs. and SS energy: 5.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -911.519372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.519372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.487815 (E_RNA) where: Base-Base interactions energy: -626.132 where: short stacking energy: -264.358 Base-Backbone interact. energy: -0.810 local terms energy: -288.546219 where: bonds (distance) C4'-P energy: -50.583 bonds (distance) P-C4' energy: -54.445 flat angles C4'-P-C4' energy: -65.800 flat angles P-C4'-P energy: -45.843 tors. eta vs tors. theta energy: -71.875 Dist. restrs. and SS energy: 3.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -903.188567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.188567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.853034 (E_RNA) where: Base-Base interactions energy: -607.272 where: short stacking energy: -270.817 Base-Backbone interact. energy: 0.182 local terms energy: -303.762696 where: bonds (distance) C4'-P energy: -51.940 bonds (distance) P-C4' energy: -60.303 flat angles C4'-P-C4' energy: -65.973 flat angles P-C4'-P energy: -49.215 tors. eta vs tors. theta energy: -76.331 Dist. restrs. and SS energy: 7.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -777.937470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.937470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.844279 (E_RNA) where: Base-Base interactions energy: -527.923 where: short stacking energy: -234.889 Base-Backbone interact. energy: 1.061 local terms energy: -252.982208 where: bonds (distance) C4'-P energy: -52.632 bonds (distance) P-C4' energy: -59.620 flat angles C4'-P-C4' energy: -48.360 flat angles P-C4'-P energy: -36.548 tors. eta vs tors. theta energy: -55.822 Dist. restrs. and SS energy: 1.907 (S_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: 418 Temperature: 1.300000 Total energy: -785.234414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.234414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.991526 (E_RNA) where: Base-Base interactions energy: -538.800 where: short stacking energy: -220.117 Base-Backbone interact. energy: -3.333 local terms energy: -246.857693 where: bonds (distance) C4'-P energy: -41.735 bonds (distance) P-C4' energy: -49.906 flat angles C4'-P-C4' energy: -52.652 flat angles P-C4'-P energy: -44.247 tors. eta vs tors. theta energy: -58.318 Dist. restrs. and SS energy: 3.757 (S_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: 418 Temperature: 1.350000 Total energy: -686.807430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.807430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.027204 (E_RNA) where: Base-Base interactions energy: -491.301 where: short stacking energy: -188.356 Base-Backbone interact. energy: -0.869 local terms energy: -197.857553 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -52.165 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1112.918471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.918471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.772652 (E_RNA) where: Base-Base interactions energy: -770.779 where: short stacking energy: -332.207 Base-Backbone interact. energy: -1.973 local terms energy: -346.020476 where: bonds (distance) C4'-P energy: -63.591 bonds (distance) P-C4' energy: -69.690 flat angles C4'-P-C4' energy: -72.002 flat angles P-C4'-P energy: -48.811 tors. eta vs tors. theta energy: -91.926 Dist. restrs. and SS energy: 5.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1123.041870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.041870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.007409 (E_RNA) where: Base-Base interactions energy: -783.753 where: short stacking energy: -307.705 Base-Backbone interact. energy: -1.648 local terms energy: -343.606300 where: bonds (distance) C4'-P energy: -62.081 bonds (distance) P-C4' energy: -66.455 flat angles C4'-P-C4' energy: -68.820 flat angles P-C4'-P energy: -52.844 tors. eta vs tors. theta energy: -93.405 Dist. restrs. and SS energy: 5.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1081.651581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.651581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.670589 (E_RNA) where: Base-Base interactions energy: -756.610 where: short stacking energy: -320.505 Base-Backbone interact. energy: 2.175 local terms energy: -335.235375 where: bonds (distance) C4'-P energy: -67.069 bonds (distance) P-C4' energy: -58.654 flat angles C4'-P-C4' energy: -72.245 flat angles P-C4'-P energy: -44.504 tors. eta vs tors. theta energy: -92.763 Dist. restrs. and SS energy: 8.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1012.825902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.825902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.928943 (E_RNA) where: Base-Base interactions energy: -699.772 where: short stacking energy: -295.989 Base-Backbone interact. energy: -0.403 local terms energy: -319.753900 where: bonds (distance) C4'-P energy: -59.453 bonds (distance) P-C4' energy: -56.933 flat angles C4'-P-C4' energy: -66.646 flat angles P-C4'-P energy: -47.311 tors. eta vs tors. theta energy: -89.411 Dist. restrs. and SS energy: 7.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -961.911524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.911524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.863101 (E_RNA) where: Base-Base interactions energy: -647.268 where: short stacking energy: -286.815 Base-Backbone interact. energy: -0.422 local terms energy: -320.172608 where: bonds (distance) C4'-P energy: -60.408 bonds (distance) P-C4' energy: -67.687 flat angles C4'-P-C4' energy: -66.263 flat angles P-C4'-P energy: -47.538 tors. eta vs tors. theta energy: -78.276 Dist. restrs. and SS energy: 5.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -921.250973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.250973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.786034 (E_RNA) where: Base-Base interactions energy: -627.048 where: short stacking energy: -275.962 Base-Backbone interact. energy: -0.361 local terms energy: -295.377022 where: bonds (distance) C4'-P energy: -56.886 bonds (distance) P-C4' energy: -59.624 flat angles C4'-P-C4' energy: -66.734 flat angles P-C4'-P energy: -34.175 tors. eta vs tors. theta energy: -77.958 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -892.460076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.460076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.573908 (E_RNA) where: Base-Base interactions energy: -609.644 where: short stacking energy: -249.950 Base-Backbone interact. energy: -2.647 local terms energy: -286.283043 where: bonds (distance) C4'-P energy: -58.428 bonds (distance) P-C4' energy: -56.389 flat angles C4'-P-C4' energy: -70.032 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -65.685 Dist. restrs. and SS energy: 6.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -819.398560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.398560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.575984 (E_RNA) where: Base-Base interactions energy: -571.394 where: short stacking energy: -262.663 Base-Backbone interact. energy: -0.214 local terms energy: -249.967608 where: bonds (distance) C4'-P energy: -44.778 bonds (distance) P-C4' energy: -57.337 flat angles C4'-P-C4' energy: -59.028 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -60.941 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -769.098093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.098093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.222881 (E_RNA) where: Base-Base interactions energy: -527.826 where: short stacking energy: -222.729 Base-Backbone interact. energy: -0.653 local terms energy: -245.744119 where: bonds (distance) C4'-P energy: -53.184 bonds (distance) P-C4' energy: -51.267 flat angles C4'-P-C4' energy: -53.851 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -53.957 Dist. restrs. and SS energy: 5.125 (S_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: 419 Temperature: 1.350000 Total energy: -748.392648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.392648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.900511 (E_RNA) where: Base-Base interactions energy: -518.200 where: short stacking energy: -223.113 Base-Backbone interact. energy: -0.358 local terms energy: -230.342886 where: bonds (distance) C4'-P energy: -43.556 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -59.435 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -54.993 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1121.571559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.571559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.173975 (E_RNA) where: Base-Base interactions energy: -766.591 where: short stacking energy: -318.143 Base-Backbone interact. energy: -0.987 local terms energy: -358.595273 where: bonds (distance) C4'-P energy: -71.987 bonds (distance) P-C4' energy: -69.967 flat angles C4'-P-C4' energy: -74.698 flat angles P-C4'-P energy: -53.449 tors. eta vs tors. theta energy: -88.493 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. 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: -1129.097441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.097441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.003885 (E_RNA) where: Base-Base interactions energy: -793.663 where: short stacking energy: -323.350 Base-Backbone interact. energy: -1.400 local terms energy: -340.940789 where: bonds (distance) C4'-P energy: -54.364 bonds (distance) P-C4' energy: -66.177 flat angles C4'-P-C4' energy: -67.943 flat angles P-C4'-P energy: -56.419 tors. eta vs tors. theta energy: -96.037 Dist. restrs. and SS energy: 6.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1061.268151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.268151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.000989 (E_RNA) where: Base-Base interactions energy: -732.466 where: short stacking energy: -303.085 Base-Backbone interact. energy: 0.499 local terms energy: -336.034324 where: bonds (distance) C4'-P energy: -59.239 bonds (distance) P-C4' energy: -64.113 flat angles C4'-P-C4' energy: -73.341 flat angles P-C4'-P energy: -49.936 tors. eta vs tors. theta energy: -89.406 Dist. restrs. and SS energy: 6.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -986.764157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.764157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.051311 (E_RNA) where: Base-Base interactions energy: -667.753 where: short stacking energy: -286.730 Base-Backbone interact. energy: -0.378 local terms energy: -324.920609 where: bonds (distance) C4'-P energy: -58.315 bonds (distance) P-C4' energy: -66.489 flat angles C4'-P-C4' energy: -68.017 flat angles P-C4'-P energy: -43.110 tors. eta vs tors. theta energy: -88.990 Dist. restrs. and SS energy: 6.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -960.599047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.599047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.244611 (E_RNA) where: Base-Base interactions energy: -667.525 where: short stacking energy: -291.117 Base-Backbone interact. energy: -0.481 local terms energy: -298.238582 where: bonds (distance) C4'-P energy: -54.398 bonds (distance) P-C4' energy: -58.553 flat angles C4'-P-C4' energy: -61.569 flat angles P-C4'-P energy: -44.758 tors. eta vs tors. theta energy: -78.960 Dist. restrs. and SS energy: 5.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -900.256236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.256236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.010419 (E_RNA) where: Base-Base interactions energy: -626.710 where: short stacking energy: -266.054 Base-Backbone interact. energy: -1.435 local terms energy: -273.864924 where: bonds (distance) C4'-P energy: -49.376 bonds (distance) P-C4' energy: -55.603 flat angles C4'-P-C4' energy: -65.340 flat angles P-C4'-P energy: -36.949 tors. eta vs tors. theta energy: -66.596 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -850.229222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.229222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.599425 (E_RNA) where: Base-Base interactions energy: -565.877 where: short stacking energy: -250.685 Base-Backbone interact. energy: -1.049 local terms energy: -288.673212 where: bonds (distance) C4'-P energy: -47.239 bonds (distance) P-C4' energy: -61.135 flat angles C4'-P-C4' energy: -68.385 flat angles P-C4'-P energy: -44.039 tors. eta vs tors. theta energy: -67.876 Dist. restrs. and SS energy: 5.370 (S_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: 420 Temperature: 1.250000 Total energy: -865.311968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.311968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.033544 (E_RNA) where: Base-Base interactions energy: -599.930 where: short stacking energy: -255.148 Base-Backbone interact. energy: -0.176 local terms energy: -273.926948 where: bonds (distance) C4'-P energy: -54.484 bonds (distance) P-C4' energy: -50.226 flat angles C4'-P-C4' energy: -66.301 flat angles P-C4'-P energy: -37.086 tors. eta vs tors. theta energy: -65.830 Dist. restrs. and SS energy: 8.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -786.538935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.538935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.804298 (E_RNA) where: Base-Base interactions energy: -562.382 where: short stacking energy: -236.909 Base-Backbone interact. energy: -0.524 local terms energy: -225.898091 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -45.412 flat angles C4'-P-C4' energy: -67.989 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -54.720 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -794.016657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.016657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.739174 (E_RNA) where: Base-Base interactions energy: -531.871 where: short stacking energy: -232.860 Base-Backbone interact. energy: -1.379 local terms energy: -262.488814 where: bonds (distance) C4'-P energy: -57.055 bonds (distance) P-C4' energy: -50.658 flat angles C4'-P-C4' energy: -53.290 flat angles P-C4'-P energy: -34.934 tors. eta vs tors. theta energy: -66.552 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1110.855787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.855787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.361345 (E_RNA) where: Base-Base interactions energy: -765.915 where: short stacking energy: -322.191 Base-Backbone interact. energy: -0.930 local terms energy: -350.516204 where: bonds (distance) C4'-P energy: -64.665 bonds (distance) P-C4' energy: -67.814 flat angles C4'-P-C4' energy: -72.503 flat angles P-C4'-P energy: -47.860 tors. eta vs tors. theta energy: -97.674 Dist. restrs. and SS energy: 6.506 (S_DIST_RNA) chem. 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: -1122.533119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.533119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.607433 (E_RNA) where: Base-Base interactions energy: -806.355 where: short stacking energy: -344.355 Base-Backbone interact. energy: -1.526 local terms energy: -320.725964 where: bonds (distance) C4'-P energy: -59.870 bonds (distance) P-C4' energy: -55.754 flat angles C4'-P-C4' energy: -66.206 flat angles P-C4'-P energy: -45.642 tors. eta vs tors. theta energy: -93.253 Dist. restrs. and SS energy: 6.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1077.147844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.147844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.248831 (E_RNA) where: Base-Base interactions energy: -752.351 where: short stacking energy: -310.686 Base-Backbone interact. energy: -1.247 local terms energy: -328.650037 where: bonds (distance) C4'-P energy: -54.485 bonds (distance) P-C4' energy: -57.292 flat angles C4'-P-C4' energy: -75.093 flat angles P-C4'-P energy: -49.884 tors. eta vs tors. theta energy: -91.897 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -957.609691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.609691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.176972 (E_RNA) where: Base-Base interactions energy: -660.573 where: short stacking energy: -291.485 Base-Backbone interact. energy: -0.944 local terms energy: -302.660755 where: bonds (distance) C4'-P energy: -45.716 bonds (distance) P-C4' energy: -52.849 flat angles C4'-P-C4' energy: -71.050 flat angles P-C4'-P energy: -52.264 tors. eta vs tors. theta energy: -80.782 Dist. restrs. and SS energy: 6.567 (S_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: 421 Temperature: 1.100000 Total energy: -929.145429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.145429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.408035 (E_RNA) where: Base-Base interactions energy: -625.443 where: short stacking energy: -267.672 Base-Backbone interact. energy: 3.767 local terms energy: -313.731743 where: bonds (distance) C4'-P energy: -70.437 bonds (distance) P-C4' energy: -57.349 flat angles C4'-P-C4' energy: -59.799 flat angles P-C4'-P energy: -47.438 tors. eta vs tors. theta energy: -78.710 Dist. restrs. and SS energy: 6.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -912.928539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.928539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.401793 (E_RNA) where: Base-Base interactions energy: -639.415 where: short stacking energy: -265.807 Base-Backbone interact. energy: -0.694 local terms energy: -273.292759 where: bonds (distance) C4'-P energy: -56.430 bonds (distance) P-C4' energy: -60.519 flat angles C4'-P-C4' energy: -54.439 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -71.050 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -852.058945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.058945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.450410 (E_RNA) where: Base-Base interactions energy: -590.720 where: short stacking energy: -249.132 Base-Backbone interact. energy: -0.819 local terms energy: -260.911469 where: bonds (distance) C4'-P energy: -49.939 bonds (distance) P-C4' energy: -51.388 flat angles C4'-P-C4' energy: -57.233 flat angles P-C4'-P energy: -44.877 tors. eta vs tors. theta energy: -57.474 Dist. restrs. and SS energy: 0.391 (S_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: 421 Temperature: 1.250000 Total energy: -867.177840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.177840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.275126 (E_RNA) where: Base-Base interactions energy: -589.848 where: short stacking energy: -257.271 Base-Backbone interact. energy: -0.863 local terms energy: -281.564298 where: bonds (distance) C4'-P energy: -52.760 bonds (distance) P-C4' energy: -58.114 flat angles C4'-P-C4' energy: -56.677 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -78.508 Dist. restrs. and SS energy: 5.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -780.292737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.292737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.580452 (E_RNA) where: Base-Base interactions energy: -539.369 where: short stacking energy: -228.309 Base-Backbone interact. energy: -3.209 local terms energy: -239.001630 where: bonds (distance) C4'-P energy: -52.779 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -51.784 flat angles P-C4'-P energy: -39.913 tors. eta vs tors. theta energy: -52.685 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -743.634154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.634154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.727288 (E_RNA) where: Base-Base interactions energy: -498.887 where: short stacking energy: -199.277 Base-Backbone interact. energy: 2.840 local terms energy: -248.680232 where: bonds (distance) C4'-P energy: -52.123 bonds (distance) P-C4' energy: -53.845 flat angles C4'-P-C4' energy: -63.281 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -53.227 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1130.325674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.325674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.767132 (E_RNA) where: Base-Base interactions energy: -804.529 where: short stacking energy: -316.454 Base-Backbone interact. energy: -0.622 local terms energy: -332.616724 where: bonds (distance) C4'-P energy: -57.503 bonds (distance) P-C4' energy: -70.277 flat angles C4'-P-C4' energy: -66.792 flat angles P-C4'-P energy: -48.007 tors. eta vs tors. theta energy: -90.039 Dist. restrs. and SS energy: 7.441 (S_DIST_RNA) chem. 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: -1100.540544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.540544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.293386 (E_RNA) where: Base-Base interactions energy: -757.032 where: short stacking energy: -314.921 Base-Backbone interact. energy: 0.219 local terms energy: -350.481350 where: bonds (distance) C4'-P energy: -68.705 bonds (distance) P-C4' energy: -64.312 flat angles C4'-P-C4' energy: -69.651 flat angles P-C4'-P energy: -50.873 tors. eta vs tors. theta energy: -96.940 Dist. restrs. and SS energy: 6.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1066.428761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.428761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.832094 (E_RNA) where: Base-Base interactions energy: -755.693 where: short stacking energy: -295.845 Base-Backbone interact. energy: 0.132 local terms energy: -317.270768 where: bonds (distance) C4'-P energy: -50.018 bonds (distance) P-C4' energy: -71.058 flat angles C4'-P-C4' energy: -65.678 flat angles P-C4'-P energy: -44.844 tors. eta vs tors. theta energy: -85.673 Dist. restrs. and SS energy: 6.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -965.059397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.059397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.229395 (E_RNA) where: Base-Base interactions energy: -654.691 where: short stacking energy: -273.400 Base-Backbone interact. energy: -0.523 local terms energy: -316.015257 where: bonds (distance) C4'-P energy: -56.216 bonds (distance) P-C4' energy: -71.118 flat angles C4'-P-C4' energy: -71.970 flat angles P-C4'-P energy: -36.828 tors. eta vs tors. theta energy: -79.884 Dist. restrs. and SS energy: 6.170 (S_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: 422 Temperature: 1.100000 Total energy: -947.551790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.551790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.119454 (E_RNA) where: Base-Base interactions energy: -636.426 where: short stacking energy: -284.034 Base-Backbone interact. energy: -0.324 local terms energy: -313.369784 where: bonds (distance) C4'-P energy: -68.014 bonds (distance) P-C4' energy: -59.049 flat angles C4'-P-C4' energy: -70.214 flat angles P-C4'-P energy: -41.809 tors. eta vs tors. theta energy: -74.284 Dist. restrs. and SS energy: 2.568 (S_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: 422 Temperature: 1.150000 Total energy: -932.380625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.380625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.050636 (E_RNA) where: Base-Base interactions energy: -648.169 where: short stacking energy: -283.626 Base-Backbone interact. energy: -1.936 local terms energy: -288.945845 where: bonds (distance) C4'-P energy: -53.679 bonds (distance) P-C4' energy: -57.414 flat angles C4'-P-C4' energy: -61.243 flat angles P-C4'-P energy: -33.352 tors. eta vs tors. theta energy: -83.258 Dist. restrs. and SS energy: 6.670 (S_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: 422 Temperature: 1.200000 Total energy: -864.611132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.611132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.370438 (E_RNA) where: Base-Base interactions energy: -588.996 where: short stacking energy: -248.084 Base-Backbone interact. energy: -0.094 local terms energy: -276.280646 where: bonds (distance) C4'-P energy: -48.522 bonds (distance) P-C4' energy: -61.602 flat angles C4'-P-C4' energy: -67.739 flat angles P-C4'-P energy: -35.338 tors. eta vs tors. theta energy: -63.080 Dist. restrs. and SS energy: 0.759 (S_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: 422 Temperature: 1.250000 Total energy: -870.397292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.397292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.530810 (E_RNA) where: Base-Base interactions energy: -593.633 where: short stacking energy: -239.312 Base-Backbone interact. energy: 3.035 local terms energy: -281.932791 where: bonds (distance) C4'-P energy: -58.629 bonds (distance) P-C4' energy: -59.010 flat angles C4'-P-C4' energy: -53.816 flat angles P-C4'-P energy: -48.674 tors. eta vs tors. theta energy: -61.803 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -759.072727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.072727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.270733 (E_RNA) where: Base-Base interactions energy: -498.083 where: short stacking energy: -216.235 Base-Backbone interact. energy: 0.253 local terms energy: -263.440076 where: bonds (distance) C4'-P energy: -51.838 bonds (distance) P-C4' energy: -61.754 flat angles C4'-P-C4' energy: -62.471 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -52.744 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -735.265304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.265304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.739932 (E_RNA) where: Base-Base interactions energy: -522.797 where: short stacking energy: -215.991 Base-Backbone interact. energy: 0.351 local terms energy: -216.294403 where: bonds (distance) C4'-P energy: -44.073 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -49.829 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 3.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1120.439130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.439130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.802648 (E_RNA) where: Base-Base interactions energy: -791.742 where: short stacking energy: -307.690 Base-Backbone interact. energy: -0.443 local terms energy: -333.617921 where: bonds (distance) C4'-P energy: -62.526 bonds (distance) P-C4' energy: -61.389 flat angles C4'-P-C4' energy: -68.606 flat angles P-C4'-P energy: -51.742 tors. eta vs tors. theta energy: -89.355 Dist. restrs. and SS energy: 5.364 (S_DIST_RNA) chem. 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: -1127.752850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.752850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.065877 (E_RNA) where: Base-Base interactions energy: -781.858 where: short stacking energy: -335.214 Base-Backbone interact. energy: -1.006 local terms energy: -352.201655 where: bonds (distance) C4'-P energy: -60.666 bonds (distance) P-C4' energy: -66.860 flat angles C4'-P-C4' energy: -70.015 flat angles P-C4'-P energy: -50.848 tors. eta vs tors. theta energy: -103.813 Dist. restrs. and SS energy: 7.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1076.451042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.451042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.680625 (E_RNA) where: Base-Base interactions energy: -758.645 where: short stacking energy: -301.584 Base-Backbone interact. energy: -0.015 local terms energy: -324.021162 where: bonds (distance) C4'-P energy: -62.957 bonds (distance) P-C4' energy: -70.589 flat angles C4'-P-C4' energy: -66.367 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -89.963 Dist. restrs. and SS energy: 6.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -970.038970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.038970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.558055 (E_RNA) where: Base-Base interactions energy: -643.626 where: short stacking energy: -290.052 Base-Backbone interact. energy: -0.155 local terms energy: -332.777293 where: bonds (distance) C4'-P energy: -61.557 bonds (distance) P-C4' energy: -62.764 flat angles C4'-P-C4' energy: -69.051 flat angles P-C4'-P energy: -52.869 tors. eta vs tors. theta energy: -86.536 Dist. restrs. and SS energy: 6.519 (S_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: 423 Temperature: 1.100000 Total energy: -964.210456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.210456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.472806 (E_RNA) where: Base-Base interactions energy: -649.257 where: short stacking energy: -269.261 Base-Backbone interact. energy: -3.043 local terms energy: -314.172791 where: bonds (distance) C4'-P energy: -57.957 bonds (distance) P-C4' energy: -65.313 flat angles C4'-P-C4' energy: -63.011 flat angles P-C4'-P energy: -47.543 tors. eta vs tors. theta energy: -80.349 Dist. restrs. and SS energy: 2.262 (S_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: 423 Temperature: 1.150000 Total energy: -917.628240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.628240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.914263 (E_RNA) where: Base-Base interactions energy: -612.543 where: short stacking energy: -271.382 Base-Backbone interact. energy: -0.560 local terms energy: -310.811008 where: bonds (distance) C4'-P energy: -53.634 bonds (distance) P-C4' energy: -59.327 flat angles C4'-P-C4' energy: -72.499 flat angles P-C4'-P energy: -47.543 tors. eta vs tors. theta energy: -77.808 Dist. restrs. and SS energy: 6.286 (S_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: 423 Temperature: 1.200000 Total energy: -851.971643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.971643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.880995 (E_RNA) where: Base-Base interactions energy: -595.103 where: short stacking energy: -236.803 Base-Backbone interact. energy: -1.255 local terms energy: -256.523600 where: bonds (distance) C4'-P energy: -42.307 bonds (distance) P-C4' energy: -54.281 flat angles C4'-P-C4' energy: -50.853 flat angles P-C4'-P energy: -40.277 tors. eta vs tors. theta energy: -68.806 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -815.764732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.764732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.004171 (E_RNA) where: Base-Base interactions energy: -555.607 where: short stacking energy: -231.780 Base-Backbone interact. energy: 0.583 local terms energy: -260.980173 where: bonds (distance) C4'-P energy: -51.309 bonds (distance) P-C4' energy: -57.578 flat angles C4'-P-C4' energy: -60.887 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -58.699 Dist. restrs. and SS energy: 0.239 (S_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: 423 Temperature: 1.300000 Total energy: -800.935608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.935608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.051300 (E_RNA) where: Base-Base interactions energy: -531.578 where: short stacking energy: -215.986 Base-Backbone interact. energy: -0.016 local terms energy: -271.457469 where: bonds (distance) C4'-P energy: -59.209 bonds (distance) P-C4' energy: -61.486 flat angles C4'-P-C4' energy: -60.613 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -60.040 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -710.010702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.010702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.228733 (E_RNA) where: Base-Base interactions energy: -477.745 where: short stacking energy: -215.952 Base-Backbone interact. energy: 0.162 local terms energy: -241.645550 where: bonds (distance) C4'-P energy: -61.448 bonds (distance) P-C4' energy: -45.068 flat angles C4'-P-C4' energy: -49.687 flat angles P-C4'-P energy: -39.512 tors. eta vs tors. theta energy: -45.930 Dist. restrs. and SS energy: 9.218 (S_DIST_RNA) chem. 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: -1127.980623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.980623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.582051 (E_RNA) where: Base-Base interactions energy: -771.733 where: short stacking energy: -319.030 Base-Backbone interact. energy: -1.545 local terms energy: -362.304028 where: bonds (distance) C4'-P energy: -73.601 bonds (distance) P-C4' energy: -65.820 flat angles C4'-P-C4' energy: -72.802 flat angles P-C4'-P energy: -54.329 tors. eta vs tors. theta energy: -95.751 Dist. restrs. and SS energy: 7.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1107.337942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.337942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.679286 (E_RNA) where: Base-Base interactions energy: -764.448 where: short stacking energy: -303.538 Base-Backbone interact. energy: -1.429 local terms energy: -347.802415 where: bonds (distance) C4'-P energy: -69.357 bonds (distance) P-C4' energy: -66.239 flat angles C4'-P-C4' energy: -72.778 flat angles P-C4'-P energy: -48.606 tors. eta vs tors. theta energy: -90.823 Dist. restrs. and SS energy: 6.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1058.962161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.962161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.270040 (E_RNA) where: Base-Base interactions energy: -729.633 where: short stacking energy: -307.092 Base-Backbone interact. energy: -0.459 local terms energy: -335.178100 where: bonds (distance) C4'-P energy: -59.628 bonds (distance) P-C4' energy: -70.873 flat angles C4'-P-C4' energy: -63.285 flat angles P-C4'-P energy: -52.038 tors. eta vs tors. theta energy: -89.354 Dist. restrs. and SS energy: 6.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -961.216127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.216127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.607935 (E_RNA) where: Base-Base interactions energy: -652.151 where: short stacking energy: -282.437 Base-Backbone interact. energy: -0.416 local terms energy: -314.040716 where: bonds (distance) C4'-P energy: -62.175 bonds (distance) P-C4' energy: -62.169 flat angles C4'-P-C4' energy: -72.599 flat angles P-C4'-P energy: -42.698 tors. eta vs tors. theta energy: -74.399 Dist. restrs. and SS energy: 5.392 (S_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: 424 Temperature: 1.100000 Total energy: -948.952063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.952063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.720771 (E_RNA) where: Base-Base interactions energy: -647.321 where: short stacking energy: -276.617 Base-Backbone interact. energy: -0.796 local terms energy: -302.603845 where: bonds (distance) C4'-P energy: -57.377 bonds (distance) P-C4' energy: -67.647 flat angles C4'-P-C4' energy: -61.198 flat angles P-C4'-P energy: -40.601 tors. eta vs tors. theta energy: -75.780 Dist. restrs. and SS energy: 1.769 (S_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: 424 Temperature: 1.150000 Total energy: -940.967946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.967946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.805360 (E_RNA) where: Base-Base interactions energy: -635.646 where: short stacking energy: -282.886 Base-Backbone interact. energy: 0.002 local terms energy: -311.160936 where: bonds (distance) C4'-P energy: -51.107 bonds (distance) P-C4' energy: -62.912 flat angles C4'-P-C4' energy: -68.961 flat angles P-C4'-P energy: -42.715 tors. eta vs tors. theta energy: -85.466 Dist. restrs. and SS energy: 5.837 (S_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: 424 Temperature: 1.200000 Total energy: -846.967808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.967808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.275510 (E_RNA) where: Base-Base interactions energy: -576.651 where: short stacking energy: -250.980 Base-Backbone interact. energy: -1.868 local terms energy: -272.756898 where: bonds (distance) C4'-P energy: -47.563 bonds (distance) P-C4' energy: -55.884 flat angles C4'-P-C4' energy: -57.321 flat angles P-C4'-P energy: -41.506 tors. eta vs tors. theta energy: -70.483 Dist. restrs. and SS energy: 4.308 (S_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: 424 Temperature: 1.250000 Total energy: -845.226698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.226698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.170997 (E_RNA) where: Base-Base interactions energy: -588.481 where: short stacking energy: -253.225 Base-Backbone interact. energy: -1.170 local terms energy: -256.519123 where: bonds (distance) C4'-P energy: -52.272 bonds (distance) P-C4' energy: -46.637 flat angles C4'-P-C4' energy: -56.529 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -73.955 Dist. restrs. and SS energy: 0.944 (S_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: 424 Temperature: 1.300000 Total energy: -774.022660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.022660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.442512 (E_RNA) where: Base-Base interactions energy: -525.460 where: short stacking energy: -209.907 Base-Backbone interact. energy: 1.796 local terms energy: -260.779131 where: bonds (distance) C4'-P energy: -49.207 bonds (distance) P-C4' energy: -53.694 flat angles C4'-P-C4' energy: -62.701 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -62.747 Dist. restrs. and SS energy: 10.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -733.529784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.529784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.566143 (E_RNA) where: Base-Base interactions energy: -492.544 where: short stacking energy: -205.001 Base-Backbone interact. energy: 0.429 local terms energy: -242.451886 where: bonds (distance) C4'-P energy: -45.871 bonds (distance) P-C4' energy: -51.304 flat angles C4'-P-C4' energy: -61.461 flat angles P-C4'-P energy: -37.579 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. 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: -1164.966874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.966874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.981183 (E_RNA) where: Base-Base interactions energy: -826.081 where: short stacking energy: -344.827 Base-Backbone interact. energy: -0.237 local terms energy: -345.663712 where: bonds (distance) C4'-P energy: -68.077 bonds (distance) P-C4' energy: -62.343 flat angles C4'-P-C4' energy: -69.177 flat angles P-C4'-P energy: -45.453 tors. eta vs tors. theta energy: -100.614 Dist. restrs. and SS energy: 7.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1117.041236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.041236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.139757 (E_RNA) where: Base-Base interactions energy: -768.993 where: short stacking energy: -305.586 Base-Backbone interact. energy: -2.222 local terms energy: -352.924394 where: bonds (distance) C4'-P energy: -68.080 bonds (distance) P-C4' energy: -74.177 flat angles C4'-P-C4' energy: -73.341 flat angles P-C4'-P energy: -48.441 tors. eta vs tors. theta energy: -88.885 Dist. restrs. and SS energy: 7.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1037.183025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.183025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.592410 (E_RNA) where: Base-Base interactions energy: -726.942 where: short stacking energy: -289.577 Base-Backbone interact. energy: -0.462 local terms energy: -316.188394 where: bonds (distance) C4'-P energy: -66.008 bonds (distance) P-C4' energy: -56.208 flat angles C4'-P-C4' energy: -73.915 flat angles P-C4'-P energy: -38.413 tors. eta vs tors. theta energy: -81.644 Dist. restrs. and SS energy: 6.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -962.727533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.727533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.903304 (E_RNA) where: Base-Base interactions energy: -664.321 where: short stacking energy: -288.338 Base-Backbone interact. energy: -0.431 local terms energy: -304.152084 where: bonds (distance) C4'-P energy: -57.928 bonds (distance) P-C4' energy: -49.727 flat angles C4'-P-C4' energy: -69.033 flat angles P-C4'-P energy: -50.630 tors. eta vs tors. theta energy: -76.835 Dist. restrs. and SS energy: 6.176 (S_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: 425 Temperature: 1.100000 Total energy: -961.786242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.786242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.299114 (E_RNA) where: Base-Base interactions energy: -674.561 where: short stacking energy: -297.340 Base-Backbone interact. energy: -0.915 local terms energy: -288.822384 where: bonds (distance) C4'-P energy: -55.458 bonds (distance) P-C4' energy: -43.868 flat angles C4'-P-C4' energy: -61.645 flat angles P-C4'-P energy: -50.093 tors. eta vs tors. theta energy: -77.759 Dist. restrs. and SS energy: 2.513 (S_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: 425 Temperature: 1.150000 Total energy: -906.763592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.763592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.347884 (E_RNA) where: Base-Base interactions energy: -608.880 where: short stacking energy: -250.057 Base-Backbone interact. energy: -2.270 local terms energy: -302.197710 where: bonds (distance) C4'-P energy: -68.848 bonds (distance) P-C4' energy: -65.478 flat angles C4'-P-C4' energy: -58.133 flat angles P-C4'-P energy: -36.780 tors. eta vs tors. theta energy: -72.958 Dist. restrs. and SS energy: 6.584 (S_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: 425 Temperature: 1.200000 Total energy: -843.969394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.969394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.364219 (E_RNA) where: Base-Base interactions energy: -569.845 where: short stacking energy: -236.410 Base-Backbone interact. energy: -2.022 local terms energy: -273.496826 where: bonds (distance) C4'-P energy: -62.659 bonds (distance) P-C4' energy: -60.531 flat angles C4'-P-C4' energy: -53.335 flat angles P-C4'-P energy: -35.876 tors. eta vs tors. theta energy: -61.096 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -837.554402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.554402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.914367 (E_RNA) where: Base-Base interactions energy: -565.565 where: short stacking energy: -244.230 Base-Backbone interact. energy: -1.591 local terms energy: -271.758771 where: bonds (distance) C4'-P energy: -51.735 bonds (distance) P-C4' energy: -62.173 flat angles C4'-P-C4' energy: -58.302 flat angles P-C4'-P energy: -36.327 tors. eta vs tors. theta energy: -63.221 Dist. restrs. and SS energy: 1.360 (S_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: 425 Temperature: 1.300000 Total energy: -786.265603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.265603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.809596 (E_RNA) where: Base-Base interactions energy: -529.608 where: short stacking energy: -220.672 Base-Backbone interact. energy: -0.311 local terms energy: -258.890066 where: bonds (distance) C4'-P energy: -47.159 bonds (distance) P-C4' energy: -46.586 flat angles C4'-P-C4' energy: -63.132 flat angles P-C4'-P energy: -39.031 tors. eta vs tors. theta energy: -62.983 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -762.452675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.452675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.427147 (E_RNA) where: Base-Base interactions energy: -533.381 where: short stacking energy: -226.488 Base-Backbone interact. energy: 0.562 local terms energy: -232.608053 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -38.130 flat angles C4'-P-C4' energy: -57.069 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -61.904 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. 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: -1143.269623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.269623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.471915 (E_RNA) where: Base-Base interactions energy: -787.891 where: short stacking energy: -332.931 Base-Backbone interact. energy: -0.783 local terms energy: -360.798284 where: bonds (distance) C4'-P energy: -67.429 bonds (distance) P-C4' energy: -65.832 flat angles C4'-P-C4' energy: -68.550 flat angles P-C4'-P energy: -55.418 tors. eta vs tors. theta energy: -103.570 Dist. restrs. and SS energy: 6.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1099.395349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.395349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.866223 (E_RNA) where: Base-Base interactions energy: -777.577 where: short stacking energy: -312.971 Base-Backbone interact. energy: 1.855 local terms energy: -330.143965 where: bonds (distance) C4'-P energy: -56.771 bonds (distance) P-C4' energy: -64.660 flat angles C4'-P-C4' energy: -73.233 flat angles P-C4'-P energy: -44.594 tors. eta vs tors. theta energy: -90.886 Dist. restrs. and SS energy: 6.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1063.573024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.573024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.790865 (E_RNA) where: Base-Base interactions energy: -753.275 where: short stacking energy: -312.863 Base-Backbone interact. energy: -0.780 local terms energy: -315.735215 where: bonds (distance) C4'-P energy: -56.348 bonds (distance) P-C4' energy: -63.617 flat angles C4'-P-C4' energy: -72.727 flat angles P-C4'-P energy: -40.814 tors. eta vs tors. theta energy: -82.229 Dist. restrs. and SS energy: 6.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -957.765462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.765462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.128067 (E_RNA) where: Base-Base interactions energy: -661.883 where: short stacking energy: -294.513 Base-Backbone interact. energy: -1.038 local terms energy: -301.207189 where: bonds (distance) C4'-P energy: -64.033 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -54.645 flat angles P-C4'-P energy: -52.582 tors. eta vs tors. theta energy: -83.016 Dist. restrs. and SS energy: 6.363 (S_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: 426 Temperature: 1.100000 Total energy: -947.359707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.359707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.453857 (E_RNA) where: Base-Base interactions energy: -648.844 where: short stacking energy: -280.287 Base-Backbone interact. energy: -1.701 local terms energy: -304.908484 where: bonds (distance) C4'-P energy: -60.292 bonds (distance) P-C4' energy: -62.981 flat angles C4'-P-C4' energy: -62.034 flat angles P-C4'-P energy: -42.382 tors. eta vs tors. theta energy: -77.219 Dist. restrs. and SS energy: 8.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -916.697257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.697257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.097820 (E_RNA) where: Base-Base interactions energy: -625.961 where: short stacking energy: -260.293 Base-Backbone interact. energy: -1.568 local terms energy: -291.569439 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -64.308 flat angles C4'-P-C4' energy: -64.202 flat angles P-C4'-P energy: -42.101 tors. eta vs tors. theta energy: -73.906 Dist. restrs. and SS energy: 2.401 (S_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: 426 Temperature: 1.200000 Total energy: -832.348400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.348400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.679520 (E_RNA) where: Base-Base interactions energy: -554.056 where: short stacking energy: -216.355 Base-Backbone interact. energy: -2.454 local terms energy: -276.169629 where: bonds (distance) C4'-P energy: -61.280 bonds (distance) P-C4' energy: -62.097 flat angles C4'-P-C4' energy: -62.629 flat angles P-C4'-P energy: -37.807 tors. eta vs tors. theta energy: -52.357 Dist. restrs. and SS energy: 0.331 (S_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: 426 Temperature: 1.250000 Total energy: -822.716670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.716670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.368096 (E_RNA) where: Base-Base interactions energy: -558.888 where: short stacking energy: -229.849 Base-Backbone interact. energy: -1.423 local terms energy: -263.057503 where: bonds (distance) C4'-P energy: -52.248 bonds (distance) P-C4' energy: -52.041 flat angles C4'-P-C4' energy: -60.409 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -65.039 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -786.898275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.898275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.475239 (E_RNA) where: Base-Base interactions energy: -530.179 where: short stacking energy: -217.202 Base-Backbone interact. energy: 3.361 local terms energy: -260.657923 where: bonds (distance) C4'-P energy: -55.113 bonds (distance) P-C4' energy: -51.792 flat angles C4'-P-C4' energy: -56.229 flat angles P-C4'-P energy: -32.739 tors. eta vs tors. theta energy: -64.784 Dist. restrs. and SS energy: 0.577 (S_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: 426 Temperature: 1.350000 Total energy: -722.833988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.833988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.385988 (E_RNA) where: Base-Base interactions energy: -487.488 where: short stacking energy: -211.726 Base-Backbone interact. energy: -1.973 local terms energy: -240.925403 where: bonds (distance) C4'-P energy: -54.740 bonds (distance) P-C4' energy: -57.691 flat angles C4'-P-C4' energy: -59.741 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -40.872 Dist. restrs. and SS energy: 7.552 (S_DIST_RNA) chem. 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: -1152.179955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.179955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.570574 (E_RNA) where: Base-Base interactions energy: -791.272 where: short stacking energy: -341.298 Base-Backbone interact. energy: -2.289 local terms energy: -364.009632 where: bonds (distance) C4'-P energy: -66.837 bonds (distance) P-C4' energy: -69.296 flat angles C4'-P-C4' energy: -66.486 flat angles P-C4'-P energy: -53.286 tors. eta vs tors. theta energy: -108.105 Dist. restrs. and SS energy: 5.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1089.301053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.301053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.816681 (E_RNA) where: Base-Base interactions energy: -758.097 where: short stacking energy: -322.906 Base-Backbone interact. energy: -0.867 local terms energy: -336.853113 where: bonds (distance) C4'-P energy: -61.289 bonds (distance) P-C4' energy: -55.640 flat angles C4'-P-C4' energy: -75.752 flat angles P-C4'-P energy: -45.461 tors. eta vs tors. theta energy: -98.711 Dist. restrs. and SS energy: 6.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1057.577551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.577551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.981347 (E_RNA) where: Base-Base interactions energy: -737.552 where: short stacking energy: -309.849 Base-Backbone interact. energy: -0.953 local terms energy: -324.477093 where: bonds (distance) C4'-P energy: -57.459 bonds (distance) P-C4' energy: -57.534 flat angles C4'-P-C4' energy: -75.658 flat angles P-C4'-P energy: -46.561 tors. eta vs tors. theta energy: -87.266 Dist. restrs. and SS energy: 5.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -995.805217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.805217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.530747 (E_RNA) where: Base-Base interactions energy: -700.773 where: short stacking energy: -290.399 Base-Backbone interact. energy: -0.842 local terms energy: -300.915987 where: bonds (distance) C4'-P energy: -54.716 bonds (distance) P-C4' energy: -58.163 flat angles C4'-P-C4' energy: -66.557 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -87.616 Dist. restrs. and SS energy: 6.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -948.247776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.247776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.704736 (E_RNA) where: Base-Base interactions energy: -649.383 where: short stacking energy: -282.489 Base-Backbone interact. energy: -0.953 local terms energy: -304.368886 where: bonds (distance) C4'-P energy: -53.054 bonds (distance) P-C4' energy: -61.934 flat angles C4'-P-C4' energy: -69.424 flat angles P-C4'-P energy: -46.035 tors. eta vs tors. theta energy: -73.922 Dist. restrs. and SS energy: 6.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -900.724237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.724237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.816051 (E_RNA) where: Base-Base interactions energy: -615.295 where: short stacking energy: -255.476 Base-Backbone interact. energy: -0.643 local terms energy: -286.877662 where: bonds (distance) C4'-P energy: -43.062 bonds (distance) P-C4' energy: -65.744 flat angles C4'-P-C4' energy: -61.221 flat angles P-C4'-P energy: -47.970 tors. eta vs tors. theta energy: -68.881 Dist. restrs. and SS energy: 2.092 (S_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: 427 Temperature: 1.200000 Total energy: -826.834714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.834714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.411706 (E_RNA) where: Base-Base interactions energy: -551.659 where: short stacking energy: -236.059 Base-Backbone interact. energy: -1.587 local terms energy: -274.165376 where: bonds (distance) C4'-P energy: -53.715 bonds (distance) P-C4' energy: -63.542 flat angles C4'-P-C4' energy: -65.497 flat angles P-C4'-P energy: -39.781 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.577 (S_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: 427 Temperature: 1.250000 Total energy: -843.622103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.622103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.692186 (E_RNA) where: Base-Base interactions energy: -563.984 where: short stacking energy: -246.609 Base-Backbone interact. energy: -1.024 local terms energy: -279.683848 where: bonds (distance) C4'-P energy: -52.244 bonds (distance) P-C4' energy: -56.520 flat angles C4'-P-C4' energy: -64.298 flat angles P-C4'-P energy: -45.944 tors. eta vs tors. theta energy: -60.678 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -758.004283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.004283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.335124 (E_RNA) where: Base-Base interactions energy: -518.044 where: short stacking energy: -213.503 Base-Backbone interact. energy: -0.689 local terms energy: -241.603087 where: bonds (distance) C4'-P energy: -50.452 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -59.874 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -52.868 Dist. restrs. and SS energy: 2.331 (S_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: 427 Temperature: 1.350000 Total energy: -713.263970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.263970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.667559 (E_RNA) where: Base-Base interactions energy: -485.452 where: short stacking energy: -207.031 Base-Backbone interact. energy: 0.038 local terms energy: -238.253341 where: bonds (distance) C4'-P energy: -52.676 bonds (distance) P-C4' energy: -48.804 flat angles C4'-P-C4' energy: -47.911 flat angles P-C4'-P energy: -43.216 tors. eta vs tors. theta energy: -45.646 Dist. restrs. and SS energy: 10.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1127.324080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.324080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.823476 (E_RNA) where: Base-Base interactions energy: -777.298 where: short stacking energy: -341.949 Base-Backbone interact. energy: 1.111 local terms energy: -357.636313 where: bonds (distance) C4'-P energy: -66.803 bonds (distance) P-C4' energy: -54.699 flat angles C4'-P-C4' energy: -77.879 flat angles P-C4'-P energy: -48.679 tors. eta vs tors. theta energy: -109.576 Dist. restrs. and SS energy: 6.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1112.342790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.342790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.698566 (E_RNA) where: Base-Base interactions energy: -777.843 where: short stacking energy: -323.392 Base-Backbone interact. energy: -0.125 local terms energy: -340.729983 where: bonds (distance) C4'-P energy: -63.430 bonds (distance) P-C4' energy: -58.653 flat angles C4'-P-C4' energy: -72.051 flat angles P-C4'-P energy: -55.182 tors. eta vs tors. theta energy: -91.413 Dist. restrs. and SS energy: 6.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1097.220460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.220460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.739401 (E_RNA) where: Base-Base interactions energy: -755.916 where: short stacking energy: -319.300 Base-Backbone interact. energy: 0.125 local terms energy: -345.948767 where: bonds (distance) C4'-P energy: -75.615 bonds (distance) P-C4' energy: -56.390 flat angles C4'-P-C4' energy: -73.867 flat angles P-C4'-P energy: -47.042 tors. eta vs tors. theta energy: -93.034 Dist. restrs. and SS energy: 4.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -949.778163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.778163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.917771 (E_RNA) where: Base-Base interactions energy: -632.799 where: short stacking energy: -270.236 Base-Backbone interact. energy: -0.498 local terms energy: -323.620140 where: bonds (distance) C4'-P energy: -59.865 bonds (distance) P-C4' energy: -61.535 flat angles C4'-P-C4' energy: -74.118 flat angles P-C4'-P energy: -49.194 tors. eta vs tors. theta energy: -78.909 Dist. restrs. and SS energy: 7.140 (S_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: 428 Temperature: 1.100000 Total energy: -934.045325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.045325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.340551 (E_RNA) where: Base-Base interactions energy: -645.203 where: short stacking energy: -278.559 Base-Backbone interact. energy: -0.105 local terms energy: -290.032242 where: bonds (distance) C4'-P energy: -50.475 bonds (distance) P-C4' energy: -51.140 flat angles C4'-P-C4' energy: -68.477 flat angles P-C4'-P energy: -41.526 tors. eta vs tors. theta energy: -78.414 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. 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: -920.949028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.949028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.927767 (E_RNA) where: Base-Base interactions energy: -634.900 where: short stacking energy: -271.623 Base-Backbone interact. energy: -1.512 local terms energy: -290.515828 where: bonds (distance) C4'-P energy: -52.615 bonds (distance) P-C4' energy: -63.661 flat angles C4'-P-C4' energy: -59.546 flat angles P-C4'-P energy: -37.135 tors. eta vs tors. theta energy: -77.558 Dist. restrs. and SS energy: 5.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -849.301439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.301439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.854685 (E_RNA) where: Base-Base interactions energy: -569.926 where: short stacking energy: -242.423 Base-Backbone interact. energy: -1.390 local terms energy: -279.537867 where: bonds (distance) C4'-P energy: -60.637 bonds (distance) P-C4' energy: -60.883 flat angles C4'-P-C4' energy: -57.765 flat angles P-C4'-P energy: -35.986 tors. eta vs tors. theta energy: -64.267 Dist. restrs. and SS energy: 1.553 (S_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: 428 Temperature: 1.250000 Total energy: -790.127609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.127609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.252402 (E_RNA) where: Base-Base interactions energy: -518.549 where: short stacking energy: -211.559 Base-Backbone interact. energy: -0.987 local terms energy: -275.716617 where: bonds (distance) C4'-P energy: -58.422 bonds (distance) P-C4' energy: -61.039 flat angles C4'-P-C4' energy: -64.806 flat angles P-C4'-P energy: -40.407 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 5.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -792.754801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.754801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.923359 (E_RNA) where: Base-Base interactions energy: -552.693 where: short stacking energy: -243.157 Base-Backbone interact. energy: 0.858 local terms energy: -242.088542 where: bonds (distance) C4'-P energy: -40.882 bonds (distance) P-C4' energy: -47.319 flat angles C4'-P-C4' energy: -53.384 flat angles P-C4'-P energy: -41.289 tors. eta vs tors. theta energy: -59.215 Dist. restrs. and SS energy: 1.169 (S_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: 428 Temperature: 1.350000 Total energy: -705.760041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.760041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.137623 (E_RNA) where: Base-Base interactions energy: -481.947 where: short stacking energy: -195.278 Base-Backbone interact. energy: -0.545 local terms energy: -230.645595 where: bonds (distance) C4'-P energy: -56.255 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -50.337 flat angles P-C4'-P energy: -36.380 tors. eta vs tors. theta energy: -42.684 Dist. restrs. and SS energy: 7.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1115.517265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.517265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.140099 (E_RNA) where: Base-Base interactions energy: -770.753 where: short stacking energy: -334.983 Base-Backbone interact. energy: 0.467 local terms energy: -351.853853 where: bonds (distance) C4'-P energy: -67.284 bonds (distance) P-C4' energy: -60.574 flat angles C4'-P-C4' energy: -74.683 flat angles P-C4'-P energy: -50.057 tors. eta vs tors. theta energy: -99.256 Dist. restrs. and SS energy: 6.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1107.015973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.015973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.233612 (E_RNA) where: Base-Base interactions energy: -762.348 where: short stacking energy: -312.257 Base-Backbone interact. energy: -2.544 local terms energy: -348.341726 where: bonds (distance) C4'-P energy: -59.470 bonds (distance) P-C4' energy: -67.677 flat angles C4'-P-C4' energy: -71.291 flat angles P-C4'-P energy: -54.721 tors. eta vs tors. theta energy: -95.183 Dist. restrs. and SS energy: 6.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1074.364908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.364908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.960806 (E_RNA) where: Base-Base interactions energy: -751.175 where: short stacking energy: -300.774 Base-Backbone interact. energy: -1.834 local terms energy: -327.951424 where: bonds (distance) C4'-P energy: -50.550 bonds (distance) P-C4' energy: -63.038 flat angles C4'-P-C4' energy: -68.763 flat angles P-C4'-P energy: -50.942 tors. eta vs tors. theta energy: -94.658 Dist. restrs. and SS energy: 6.596 (S_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: 429 Temperature: 1.050000 Total energy: -933.373497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.373497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.620695 (E_RNA) where: Base-Base interactions energy: -632.709 where: short stacking energy: -274.664 Base-Backbone interact. energy: -0.281 local terms energy: -302.631172 where: bonds (distance) C4'-P energy: -53.641 bonds (distance) P-C4' energy: -58.865 flat angles C4'-P-C4' energy: -64.848 flat angles P-C4'-P energy: -46.899 tors. eta vs tors. theta energy: -78.378 Dist. restrs. and SS energy: 2.247 (S_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: 429 Temperature: 1.100000 Total energy: -947.050625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.050625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.144439 (E_RNA) where: Base-Base interactions energy: -652.392 where: short stacking energy: -287.208 Base-Backbone interact. energy: 0.283 local terms energy: -302.035770 where: bonds (distance) C4'-P energy: -46.470 bonds (distance) P-C4' energy: -59.864 flat angles C4'-P-C4' energy: -60.864 flat angles P-C4'-P energy: -45.559 tors. eta vs tors. theta energy: -89.279 Dist. restrs. and SS energy: 7.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -898.993264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.993264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.617720 (E_RNA) where: Base-Base interactions energy: -597.693 where: short stacking energy: -281.837 Base-Backbone interact. energy: -0.223 local terms energy: -301.700826 where: bonds (distance) C4'-P energy: -54.715 bonds (distance) P-C4' energy: -58.655 flat angles C4'-P-C4' energy: -65.514 flat angles P-C4'-P energy: -45.872 tors. eta vs tors. theta energy: -76.945 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. 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: -895.426184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.426184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.362656 (E_RNA) where: Base-Base interactions energy: -621.577 where: short stacking energy: -268.763 Base-Backbone interact. energy: 0.519 local terms energy: -282.303728 where: bonds (distance) C4'-P energy: -52.200 bonds (distance) P-C4' energy: -56.263 flat angles C4'-P-C4' energy: -68.867 flat angles P-C4'-P energy: -36.652 tors. eta vs tors. theta energy: -68.321 Dist. restrs. and SS energy: 7.936 (S_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: 429 Temperature: 1.250000 Total energy: -772.792369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.792369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.862320 (E_RNA) where: Base-Base interactions energy: -517.243 where: short stacking energy: -222.882 Base-Backbone interact. energy: 1.244 local terms energy: -260.863610 where: bonds (distance) C4'-P energy: -56.624 bonds (distance) P-C4' energy: -55.280 flat angles C4'-P-C4' energy: -57.908 flat angles P-C4'-P energy: -38.185 tors. eta vs tors. theta energy: -52.866 Dist. restrs. and SS energy: 4.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -756.239771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.239771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.622120 (E_RNA) where: Base-Base interactions energy: -513.903 where: short stacking energy: -200.499 Base-Backbone interact. energy: -0.348 local terms energy: -246.370283 where: bonds (distance) C4'-P energy: -46.805 bonds (distance) P-C4' energy: -53.343 flat angles C4'-P-C4' energy: -50.799 flat angles P-C4'-P energy: -42.428 tors. eta vs tors. theta energy: -52.994 Dist. restrs. and SS energy: 4.382 (S_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: 429 Temperature: 1.350000 Total energy: -718.483316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.483316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.618064 (E_RNA) where: Base-Base interactions energy: -495.341 where: short stacking energy: -212.437 Base-Backbone interact. energy: 6.836 local terms energy: -236.113153 where: bonds (distance) C4'-P energy: -59.383 bonds (distance) P-C4' energy: -54.911 flat angles C4'-P-C4' energy: -50.381 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: 6.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1130.326843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.326843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.975020 (E_RNA) where: Base-Base interactions energy: -793.459 where: short stacking energy: -305.392 Base-Backbone interact. energy: -0.164 local terms energy: -343.352019 where: bonds (distance) C4'-P energy: -67.396 bonds (distance) P-C4' energy: -66.276 flat angles C4'-P-C4' energy: -72.201 flat angles P-C4'-P energy: -55.408 tors. eta vs tors. theta energy: -82.071 Dist. restrs. and SS energy: 6.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1121.301337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.301337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.171355 (E_RNA) where: Base-Base interactions energy: -772.532 where: short stacking energy: -322.817 Base-Backbone interact. energy: 0.292 local terms energy: -354.931070 where: bonds (distance) C4'-P energy: -69.318 bonds (distance) P-C4' energy: -61.608 flat angles C4'-P-C4' energy: -78.054 flat angles P-C4'-P energy: -49.795 tors. eta vs tors. theta energy: -96.157 Dist. restrs. and SS energy: 5.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1072.886945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.886945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.864641 (E_RNA) where: Base-Base interactions energy: -743.498 where: short stacking energy: -318.146 Base-Backbone interact. energy: -0.641 local terms energy: -336.725822 where: bonds (distance) C4'-P energy: -56.631 bonds (distance) P-C4' energy: -66.578 flat angles C4'-P-C4' energy: -67.875 flat angles P-C4'-P energy: -47.269 tors. eta vs tors. theta energy: -98.373 Dist. restrs. and SS energy: 7.978 (S_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: 430 Temperature: 1.050000 Total energy: -988.446722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.446722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.165006 (E_RNA) where: Base-Base interactions energy: -685.473 where: short stacking energy: -281.567 Base-Backbone interact. energy: -0.942 local terms energy: -303.749894 where: bonds (distance) C4'-P energy: -62.723 bonds (distance) P-C4' energy: -57.691 flat angles C4'-P-C4' energy: -63.295 flat angles P-C4'-P energy: -42.399 tors. eta vs tors. theta energy: -77.643 Dist. restrs. and SS energy: 1.718 (S_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: 430 Temperature: 1.100000 Total energy: -944.360927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.360927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.480199 (E_RNA) where: Base-Base interactions energy: -641.358 where: short stacking energy: -279.782 Base-Backbone interact. energy: 2.052 local terms energy: -311.173392 where: bonds (distance) C4'-P energy: -64.720 bonds (distance) P-C4' energy: -63.033 flat angles C4'-P-C4' energy: -63.080 flat angles P-C4'-P energy: -48.468 tors. eta vs tors. theta energy: -71.872 Dist. restrs. and SS energy: 6.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -877.663075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.663075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.069682 (E_RNA) where: Base-Base interactions energy: -583.364 where: short stacking energy: -232.583 Base-Backbone interact. energy: -1.101 local terms energy: -293.604812 where: bonds (distance) C4'-P energy: -63.811 bonds (distance) P-C4' energy: -58.126 flat angles C4'-P-C4' energy: -59.645 flat angles P-C4'-P energy: -47.915 tors. eta vs tors. theta energy: -64.109 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. 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: -867.625249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.625249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.283272 (E_RNA) where: Base-Base interactions energy: -600.190 where: short stacking energy: -268.913 Base-Backbone interact. energy: 0.302 local terms energy: -275.395438 where: bonds (distance) C4'-P energy: -55.011 bonds (distance) P-C4' energy: -53.068 flat angles C4'-P-C4' energy: -57.115 flat angles P-C4'-P energy: -41.071 tors. eta vs tors. theta energy: -69.130 Dist. restrs. and SS energy: 7.658 (S_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: 430 Temperature: 1.250000 Total energy: -782.801083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.801083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.625198 (E_RNA) where: Base-Base interactions energy: -529.850 where: short stacking energy: -231.505 Base-Backbone interact. energy: -2.420 local terms energy: -255.355440 where: bonds (distance) C4'-P energy: -59.539 bonds (distance) P-C4' energy: -54.967 flat angles C4'-P-C4' energy: -52.738 flat angles P-C4'-P energy: -35.580 tors. eta vs tors. theta energy: -52.532 Dist. restrs. and SS energy: 4.824 (S_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: 430 Temperature: 1.300000 Total energy: -740.829079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.829079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.695882 (E_RNA) where: Base-Base interactions energy: -491.743 where: short stacking energy: -214.296 Base-Backbone interact. energy: 0.250 local terms energy: -257.202580 where: bonds (distance) C4'-P energy: -61.487 bonds (distance) P-C4' energy: -55.285 flat angles C4'-P-C4' energy: -55.680 flat angles P-C4'-P energy: -35.836 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 7.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -768.207484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.207484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.560876 (E_RNA) where: Base-Base interactions energy: -518.399 where: short stacking energy: -218.445 Base-Backbone interact. energy: -1.766 local terms energy: -252.396392 where: bonds (distance) C4'-P energy: -51.990 bonds (distance) P-C4' energy: -52.167 flat angles C4'-P-C4' energy: -51.787 flat angles P-C4'-P energy: -36.728 tors. eta vs tors. theta energy: -59.725 Dist. restrs. and SS energy: 4.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1143.220176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.220176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.720686 (E_RNA) where: Base-Base interactions energy: -813.198 where: short stacking energy: -339.257 Base-Backbone interact. energy: -1.435 local terms energy: -336.088113 where: bonds (distance) C4'-P energy: -62.675 bonds (distance) P-C4' energy: -63.483 flat angles C4'-P-C4' energy: -67.094 flat angles P-C4'-P energy: -52.603 tors. eta vs tors. theta energy: -90.233 Dist. restrs. and SS energy: 7.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1113.216498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.216498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.874357 (E_RNA) where: Base-Base interactions energy: -772.628 where: short stacking energy: -325.516 Base-Backbone interact. energy: -0.504 local terms energy: -345.742452 where: bonds (distance) C4'-P energy: -55.255 bonds (distance) P-C4' energy: -63.511 flat angles C4'-P-C4' energy: -77.248 flat angles P-C4'-P energy: -51.938 tors. eta vs tors. theta energy: -97.790 Dist. restrs. and SS energy: 5.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1073.477681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.477681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.802176 (E_RNA) where: Base-Base interactions energy: -737.381 where: short stacking energy: -303.756 Base-Backbone interact. energy: -0.325 local terms energy: -343.096701 where: bonds (distance) C4'-P energy: -68.549 bonds (distance) P-C4' energy: -68.250 flat angles C4'-P-C4' energy: -70.451 flat angles P-C4'-P energy: -47.513 tors. eta vs tors. theta energy: -88.334 Dist. restrs. and SS energy: 7.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -994.125652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.125652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.929342 (E_RNA) where: Base-Base interactions energy: -686.905 where: short stacking energy: -316.664 Base-Backbone interact. energy: -0.510 local terms energy: -313.515170 where: bonds (distance) C4'-P energy: -47.869 bonds (distance) P-C4' energy: -57.862 flat angles C4'-P-C4' energy: -67.418 flat angles P-C4'-P energy: -50.590 tors. eta vs tors. theta energy: -89.777 Dist. restrs. and SS energy: 6.804 (S_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: 431 Temperature: 1.100000 Total energy: -931.060074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.060074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.992225 (E_RNA) where: Base-Base interactions energy: -632.539 where: short stacking energy: -264.188 Base-Backbone interact. energy: 0.800 local terms energy: -301.252735 where: bonds (distance) C4'-P energy: -55.868 bonds (distance) P-C4' energy: -56.219 flat angles C4'-P-C4' energy: -67.351 flat angles P-C4'-P energy: -47.797 tors. eta vs tors. theta energy: -74.019 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -908.176317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.176317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.344532 (E_RNA) where: Base-Base interactions energy: -606.049 where: short stacking energy: -269.046 Base-Backbone interact. energy: -0.744 local terms energy: -301.551469 where: bonds (distance) C4'-P energy: -57.742 bonds (distance) P-C4' energy: -66.458 flat angles C4'-P-C4' energy: -67.369 flat angles P-C4'-P energy: -36.332 tors. eta vs tors. theta energy: -73.650 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -815.670185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.670185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.985196 (E_RNA) where: Base-Base interactions energy: -548.419 where: short stacking energy: -232.232 Base-Backbone interact. energy: -0.517 local terms energy: -269.048952 where: bonds (distance) C4'-P energy: -58.397 bonds (distance) P-C4' energy: -58.772 flat angles C4'-P-C4' energy: -63.220 flat angles P-C4'-P energy: -37.738 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 2.315 (S_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: 431 Temperature: 1.250000 Total energy: -735.590476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.590476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.495645 (E_RNA) where: Base-Base interactions energy: -527.683 where: short stacking energy: -220.082 Base-Backbone interact. energy: -0.425 local terms energy: -217.388224 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -45.658 flat angles C4'-P-C4' energy: -58.954 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -45.595 Dist. restrs. and SS energy: 9.905 (S_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: 431 Temperature: 1.300000 Total energy: -743.474680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.474680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.463472 (E_RNA) where: Base-Base interactions energy: -520.757 where: short stacking energy: -225.354 Base-Backbone interact. energy: -0.965 local terms energy: -234.741008 where: bonds (distance) C4'-P energy: -51.038 bonds (distance) P-C4' energy: -50.743 flat angles C4'-P-C4' energy: -47.663 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -53.744 Dist. restrs. and SS energy: 12.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -763.405737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.405737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.590295 (E_RNA) where: Base-Base interactions energy: -505.430 where: short stacking energy: -202.808 Base-Backbone interact. energy: -1.972 local terms energy: -258.188519 where: bonds (distance) C4'-P energy: -52.055 bonds (distance) P-C4' energy: -48.530 flat angles C4'-P-C4' energy: -56.434 flat angles P-C4'-P energy: -40.356 tors. eta vs tors. theta energy: -60.815 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. 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: -1152.969103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.969103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.925957 (E_RNA) where: Base-Base interactions energy: -802.501 where: short stacking energy: -349.472 Base-Backbone interact. energy: -2.550 local terms energy: -353.874788 where: bonds (distance) C4'-P energy: -66.822 bonds (distance) P-C4' energy: -69.834 flat angles C4'-P-C4' energy: -70.220 flat angles P-C4'-P energy: -46.259 tors. eta vs tors. theta energy: -100.740 Dist. restrs. and SS energy: 5.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1103.587092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.587092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.072145 (E_RNA) where: Base-Base interactions energy: -744.272 where: short stacking energy: -307.027 Base-Backbone interact. energy: -0.421 local terms energy: -364.379695 where: bonds (distance) C4'-P energy: -67.766 bonds (distance) P-C4' energy: -67.164 flat angles C4'-P-C4' energy: -80.160 flat angles P-C4'-P energy: -50.287 tors. eta vs tors. theta energy: -99.003 Dist. restrs. and SS energy: 5.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1050.180876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.180876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.863661 (E_RNA) where: Base-Base interactions energy: -728.248 where: short stacking energy: -322.339 Base-Backbone interact. energy: 0.802 local terms energy: -328.417951 where: bonds (distance) C4'-P energy: -54.561 bonds (distance) P-C4' energy: -56.792 flat angles C4'-P-C4' energy: -72.745 flat angles P-C4'-P energy: -50.971 tors. eta vs tors. theta energy: -93.349 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -997.051831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.051831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.186875 (E_RNA) where: Base-Base interactions energy: -680.098 where: short stacking energy: -307.473 Base-Backbone interact. energy: -0.521 local terms energy: -322.567718 where: bonds (distance) C4'-P energy: -60.400 bonds (distance) P-C4' energy: -54.395 flat angles C4'-P-C4' energy: -69.866 flat angles P-C4'-P energy: -43.260 tors. eta vs tors. theta energy: -94.646 Dist. restrs. and SS energy: 6.135 (S_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: 432 Temperature: 1.100000 Total energy: -967.751886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.751886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.287849 (E_RNA) where: Base-Base interactions energy: -661.288 where: short stacking energy: -292.110 Base-Backbone interact. energy: -1.129 local terms energy: -306.870258 where: bonds (distance) C4'-P energy: -51.380 bonds (distance) P-C4' energy: -57.310 flat angles C4'-P-C4' energy: -72.950 flat angles P-C4'-P energy: -46.865 tors. eta vs tors. theta energy: -78.365 Dist. restrs. and SS energy: 1.536 (S_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: 432 Temperature: 1.150000 Total energy: -904.793052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.793052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.092247 (E_RNA) where: Base-Base interactions energy: -599.515 where: short stacking energy: -250.001 Base-Backbone interact. energy: -1.709 local terms energy: -305.868007 where: bonds (distance) C4'-P energy: -60.901 bonds (distance) P-C4' energy: -56.722 flat angles C4'-P-C4' energy: -64.395 flat angles P-C4'-P energy: -46.286 tors. eta vs tors. theta energy: -77.564 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -882.667456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.667456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.783740 (E_RNA) where: Base-Base interactions energy: -616.077 where: short stacking energy: -254.831 Base-Backbone interact. energy: -1.226 local terms energy: -266.480604 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -53.790 flat angles C4'-P-C4' energy: -63.626 flat angles P-C4'-P energy: -41.575 tors. eta vs tors. theta energy: -63.248 Dist. restrs. and SS energy: 1.116 (S_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: 432 Temperature: 1.250000 Total energy: -747.590552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.590552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.871627 (E_RNA) where: Base-Base interactions energy: -497.716 where: short stacking energy: -217.912 Base-Backbone interact. energy: 0.179 local terms energy: -252.334837 where: bonds (distance) C4'-P energy: -53.607 bonds (distance) P-C4' energy: -52.766 flat angles C4'-P-C4' energy: -54.526 flat angles P-C4'-P energy: -42.286 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 2.281 (S_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: 432 Temperature: 1.300000 Total energy: -764.207342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.207342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.907838 (E_RNA) where: Base-Base interactions energy: -527.899 where: short stacking energy: -208.199 Base-Backbone interact. energy: 2.289 local terms energy: -240.297754 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -60.107 flat angles C4'-P-C4' energy: -54.816 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -766.790457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.790457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.457781 (E_RNA) where: Base-Base interactions energy: -524.067 where: short stacking energy: -210.393 Base-Backbone interact. energy: -0.469 local terms energy: -242.922198 where: bonds (distance) C4'-P energy: -45.787 bonds (distance) P-C4' energy: -60.912 flat angles C4'-P-C4' energy: -42.794 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -59.135 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. 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: -1142.003618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.003618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.157000 (E_RNA) where: Base-Base interactions energy: -798.039 where: short stacking energy: -339.629 Base-Backbone interact. energy: -1.435 local terms energy: -347.682422 where: bonds (distance) C4'-P energy: -67.560 bonds (distance) P-C4' energy: -53.235 flat angles C4'-P-C4' energy: -72.829 flat angles P-C4'-P energy: -54.286 tors. eta vs tors. theta energy: -99.772 Dist. restrs. and SS energy: 5.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1099.117439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.117439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.568738 (E_RNA) where: Base-Base interactions energy: -769.337 where: short stacking energy: -305.482 Base-Backbone interact. energy: -0.913 local terms energy: -335.319347 where: bonds (distance) C4'-P energy: -64.837 bonds (distance) P-C4' energy: -58.561 flat angles C4'-P-C4' energy: -76.690 flat angles P-C4'-P energy: -50.134 tors. eta vs tors. theta energy: -85.098 Dist. restrs. and SS energy: 6.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1086.931203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.931203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.173041 (E_RNA) where: Base-Base interactions energy: -761.637 where: short stacking energy: -304.335 Base-Backbone interact. energy: 0.423 local terms energy: -332.958392 where: bonds (distance) C4'-P energy: -65.201 bonds (distance) P-C4' energy: -61.263 flat angles C4'-P-C4' energy: -68.793 flat angles P-C4'-P energy: -45.959 tors. eta vs tors. theta energy: -91.742 Dist. restrs. and SS energy: 7.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -986.524704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.524704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.737335 (E_RNA) where: Base-Base interactions energy: -668.278 where: short stacking energy: -299.330 Base-Backbone interact. energy: 0.530 local terms energy: -325.989432 where: bonds (distance) C4'-P energy: -59.662 bonds (distance) P-C4' energy: -60.826 flat angles C4'-P-C4' energy: -70.050 flat angles P-C4'-P energy: -47.664 tors. eta vs tors. theta energy: -87.787 Dist. restrs. and SS energy: 7.213 (S_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: 433 Temperature: 1.100000 Total energy: -950.780645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.780645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.136958 (E_RNA) where: Base-Base interactions energy: -653.612 where: short stacking energy: -283.727 Base-Backbone interact. energy: -0.751 local terms energy: -298.774419 where: bonds (distance) C4'-P energy: -59.583 bonds (distance) P-C4' energy: -56.864 flat angles C4'-P-C4' energy: -68.042 flat angles P-C4'-P energy: -44.664 tors. eta vs tors. theta energy: -69.621 Dist. restrs. and SS energy: 2.356 (S_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: 433 Temperature: 1.150000 Total energy: -920.477890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.477890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.410776 (E_RNA) where: Base-Base interactions energy: -633.230 where: short stacking energy: -280.432 Base-Backbone interact. energy: -0.274 local terms energy: -288.906325 where: bonds (distance) C4'-P energy: -47.658 bonds (distance) P-C4' energy: -64.836 flat angles C4'-P-C4' energy: -66.849 flat angles P-C4'-P energy: -34.335 tors. eta vs tors. theta energy: -75.228 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. 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: -843.276001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.276001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.991150 (E_RNA) where: Base-Base interactions energy: -572.301 where: short stacking energy: -250.100 Base-Backbone interact. energy: -0.166 local terms energy: -271.523685 where: bonds (distance) C4'-P energy: -56.175 bonds (distance) P-C4' energy: -48.444 flat angles C4'-P-C4' energy: -61.662 flat angles P-C4'-P energy: -36.958 tors. eta vs tors. theta energy: -68.284 Dist. restrs. and SS energy: 0.715 (S_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: 433 Temperature: 1.250000 Total energy: -778.464205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.464205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.439846 (E_RNA) where: Base-Base interactions energy: -514.453 where: short stacking energy: -217.267 Base-Backbone interact. energy: -1.138 local terms energy: -266.848605 where: bonds (distance) C4'-P energy: -52.523 bonds (distance) P-C4' energy: -56.369 flat angles C4'-P-C4' energy: -62.648 flat angles P-C4'-P energy: -50.131 tors. eta vs tors. theta energy: -45.179 Dist. restrs. and SS energy: 3.976 (S_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: 433 Temperature: 1.300000 Total energy: -742.363126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.363126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.860308 (E_RNA) where: Base-Base interactions energy: -495.757 where: short stacking energy: -216.784 Base-Backbone interact. energy: -0.804 local terms energy: -251.299356 where: bonds (distance) C4'-P energy: -48.108 bonds (distance) P-C4' energy: -59.535 flat angles C4'-P-C4' energy: -56.443 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -53.125 Dist. restrs. and SS energy: 5.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -714.759805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.759805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.886144 (E_RNA) where: Base-Base interactions energy: -466.198 where: short stacking energy: -196.435 Base-Backbone interact. energy: 1.796 local terms energy: -253.483556 where: bonds (distance) C4'-P energy: -52.617 bonds (distance) P-C4' energy: -63.489 flat angles C4'-P-C4' energy: -54.252 flat angles P-C4'-P energy: -43.134 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1142.324034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.324034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.961978 (E_RNA) where: Base-Base interactions energy: -800.610 where: short stacking energy: -342.800 Base-Backbone interact. energy: -1.128 local terms energy: -347.223495 where: bonds (distance) C4'-P energy: -61.849 bonds (distance) P-C4' energy: -67.564 flat angles C4'-P-C4' energy: -71.521 flat angles P-C4'-P energy: -52.922 tors. eta vs tors. theta energy: -93.367 Dist. restrs. and SS energy: 6.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1085.601021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.601021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.699108 (E_RNA) where: Base-Base interactions energy: -751.596 where: short stacking energy: -322.322 Base-Backbone interact. energy: 0.885 local terms energy: -340.987959 where: bonds (distance) C4'-P energy: -70.718 bonds (distance) P-C4' energy: -62.717 flat angles C4'-P-C4' energy: -70.298 flat angles P-C4'-P energy: -46.774 tors. eta vs tors. theta energy: -90.480 Dist. restrs. and SS energy: 6.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1087.868989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.868989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.304793 (E_RNA) where: Base-Base interactions energy: -767.884 where: short stacking energy: -322.121 Base-Backbone interact. energy: -0.898 local terms energy: -324.523017 where: bonds (distance) C4'-P energy: -45.104 bonds (distance) P-C4' energy: -62.880 flat angles C4'-P-C4' energy: -69.631 flat angles P-C4'-P energy: -43.901 tors. eta vs tors. theta energy: -103.007 Dist. restrs. and SS energy: 5.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1014.486507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.486507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.241371 (E_RNA) where: Base-Base interactions energy: -696.445 where: short stacking energy: -315.246 Base-Backbone interact. energy: -0.624 local terms energy: -324.172192 where: bonds (distance) C4'-P energy: -62.528 bonds (distance) P-C4' energy: -49.917 flat angles C4'-P-C4' energy: -72.611 flat angles P-C4'-P energy: -49.377 tors. eta vs tors. theta energy: -89.739 Dist. restrs. and SS energy: 6.755 (S_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: 434 Temperature: 1.100000 Total energy: -968.455681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.455681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.375609 (E_RNA) where: Base-Base interactions energy: -670.074 where: short stacking energy: -271.770 Base-Backbone interact. energy: -1.030 local terms energy: -299.271954 where: bonds (distance) C4'-P energy: -59.391 bonds (distance) P-C4' energy: -58.764 flat angles C4'-P-C4' energy: -67.312 flat angles P-C4'-P energy: -47.861 tors. eta vs tors. theta energy: -65.943 Dist. restrs. and SS energy: 1.920 (S_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: 434 Temperature: 1.150000 Total energy: -949.234605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.234605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.714890 (E_RNA) where: Base-Base interactions energy: -651.414 where: short stacking energy: -266.357 Base-Backbone interact. energy: -0.356 local terms energy: -299.945022 where: bonds (distance) C4'-P energy: -53.731 bonds (distance) P-C4' energy: -62.794 flat angles C4'-P-C4' energy: -67.468 flat angles P-C4'-P energy: -43.202 tors. eta vs tors. theta energy: -72.750 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. 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: -845.598625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.598625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.389513 (E_RNA) where: Base-Base interactions energy: -561.270 where: short stacking energy: -246.849 Base-Backbone interact. energy: -0.396 local terms energy: -287.723883 where: bonds (distance) C4'-P energy: -59.243 bonds (distance) P-C4' energy: -54.689 flat angles C4'-P-C4' energy: -67.093 flat angles P-C4'-P energy: -40.059 tors. eta vs tors. theta energy: -66.640 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -815.934136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.934136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.932732 (E_RNA) where: Base-Base interactions energy: -570.561 where: short stacking energy: -242.191 Base-Backbone interact. energy: 2.413 local terms energy: -248.784520 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -57.526 flat angles C4'-P-C4' energy: -61.119 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -60.037 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -752.135116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.135116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.002527 (E_RNA) where: Base-Base interactions energy: -520.024 where: short stacking energy: -221.659 Base-Backbone interact. energy: -0.338 local terms energy: -236.640597 where: bonds (distance) C4'-P energy: -54.379 bonds (distance) P-C4' energy: -48.675 flat angles C4'-P-C4' energy: -59.358 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -51.966 Dist. restrs. and SS energy: 4.867 (S_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: 434 Temperature: 1.350000 Total energy: -670.676238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.676238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.451085 (E_RNA) where: Base-Base interactions energy: -439.675 where: short stacking energy: -178.776 Base-Backbone interact. energy: -1.512 local terms energy: -235.263618 where: bonds (distance) C4'-P energy: -51.120 bonds (distance) P-C4' energy: -56.057 flat angles C4'-P-C4' energy: -59.405 flat angles P-C4'-P energy: -40.434 tors. eta vs tors. theta energy: -28.247 Dist. restrs. and SS energy: 5.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1148.385705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.385705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.672351 (E_RNA) where: Base-Base interactions energy: -802.094 where: short stacking energy: -334.937 Base-Backbone interact. energy: -1.506 local terms energy: -350.072156 where: bonds (distance) C4'-P energy: -61.834 bonds (distance) P-C4' energy: -58.896 flat angles C4'-P-C4' energy: -71.136 flat angles P-C4'-P energy: -54.260 tors. eta vs tors. theta energy: -103.946 Dist. restrs. and SS energy: 5.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1112.095588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.095588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.226048 (E_RNA) where: Base-Base interactions energy: -776.826 where: short stacking energy: -318.485 Base-Backbone interact. energy: -1.665 local terms energy: -339.735865 where: bonds (distance) C4'-P energy: -61.956 bonds (distance) P-C4' energy: -62.094 flat angles C4'-P-C4' energy: -71.974 flat angles P-C4'-P energy: -53.618 tors. eta vs tors. theta energy: -90.093 Dist. restrs. and SS energy: 6.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1061.384630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.384630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.102089 (E_RNA) where: Base-Base interactions energy: -736.977 where: short stacking energy: -306.775 Base-Backbone interact. energy: 0.316 local terms energy: -330.441091 where: bonds (distance) C4'-P energy: -64.137 bonds (distance) P-C4' energy: -58.922 flat angles C4'-P-C4' energy: -67.453 flat angles P-C4'-P energy: -50.600 tors. eta vs tors. theta energy: -89.329 Dist. restrs. and SS energy: 5.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1001.141712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.141712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.410908 (E_RNA) where: Base-Base interactions energy: -679.533 where: short stacking energy: -289.016 Base-Backbone interact. energy: -1.172 local terms energy: -326.705237 where: bonds (distance) C4'-P energy: -47.923 bonds (distance) P-C4' energy: -71.000 flat angles C4'-P-C4' energy: -68.518 flat angles P-C4'-P energy: -53.659 tors. eta vs tors. theta energy: -85.605 Dist. restrs. and SS energy: 6.269 (S_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: 435 Temperature: 1.100000 Total energy: -928.555535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.555535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.397469 (E_RNA) where: Base-Base interactions energy: -636.327 where: short stacking energy: -267.254 Base-Backbone interact. energy: -0.270 local terms energy: -293.800779 where: bonds (distance) C4'-P energy: -64.978 bonds (distance) P-C4' energy: -57.337 flat angles C4'-P-C4' energy: -65.468 flat angles P-C4'-P energy: -38.998 tors. eta vs tors. theta energy: -67.018 Dist. restrs. and SS energy: 1.842 (S_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: 435 Temperature: 1.150000 Total energy: -929.509753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.509753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.053652 (E_RNA) where: Base-Base interactions energy: -630.187 where: short stacking energy: -267.142 Base-Backbone interact. energy: -1.292 local terms energy: -300.573856 where: bonds (distance) C4'-P energy: -55.759 bonds (distance) P-C4' energy: -66.534 flat angles C4'-P-C4' energy: -66.229 flat angles P-C4'-P energy: -37.026 tors. eta vs tors. theta energy: -75.026 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -869.979239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.979239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.037834 (E_RNA) where: Base-Base interactions energy: -583.212 where: short stacking energy: -258.393 Base-Backbone interact. energy: 2.723 local terms energy: -290.548843 where: bonds (distance) C4'-P energy: -53.603 bonds (distance) P-C4' energy: -60.923 flat angles C4'-P-C4' energy: -59.848 flat angles P-C4'-P energy: -39.611 tors. eta vs tors. theta energy: -76.564 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -778.548560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.548560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.369125 (E_RNA) where: Base-Base interactions energy: -507.809 where: short stacking energy: -219.736 Base-Backbone interact. energy: -1.579 local terms energy: -272.981281 where: bonds (distance) C4'-P energy: -51.475 bonds (distance) P-C4' energy: -63.056 flat angles C4'-P-C4' energy: -60.298 flat angles P-C4'-P energy: -37.730 tors. eta vs tors. theta energy: -60.423 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -749.547433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.547433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.169478 (E_RNA) where: Base-Base interactions energy: -500.466 where: short stacking energy: -209.560 Base-Backbone interact. energy: -0.383 local terms energy: -252.320403 where: bonds (distance) C4'-P energy: -57.041 bonds (distance) P-C4' energy: -49.739 flat angles C4'-P-C4' energy: -56.653 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -56.369 Dist. restrs. and SS energy: 3.622 (S_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: 435 Temperature: 1.350000 Total energy: -690.920096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.920096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.849979 (E_RNA) where: Base-Base interactions energy: -474.327 where: short stacking energy: -197.228 Base-Backbone interact. energy: 0.696 local terms energy: -224.219624 where: bonds (distance) C4'-P energy: -35.415 bonds (distance) P-C4' energy: -50.551 flat angles C4'-P-C4' energy: -58.444 flat angles P-C4'-P energy: -37.097 tors. eta vs tors. theta energy: -42.713 Dist. restrs. and SS energy: 6.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1136.495830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.495830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.444623 (E_RNA) where: Base-Base interactions energy: -780.112 where: short stacking energy: -324.551 Base-Backbone interact. energy: -1.552 local terms energy: -360.780826 where: bonds (distance) C4'-P energy: -66.919 bonds (distance) P-C4' energy: -62.340 flat angles C4'-P-C4' energy: -78.189 flat angles P-C4'-P energy: -54.037 tors. eta vs tors. theta energy: -99.297 Dist. restrs. and SS energy: 5.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1118.932416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.932416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.372796 (E_RNA) where: Base-Base interactions energy: -777.545 where: short stacking energy: -317.112 Base-Backbone interact. energy: -1.156 local terms energy: -346.671195 where: bonds (distance) C4'-P energy: -68.038 bonds (distance) P-C4' energy: -64.759 flat angles C4'-P-C4' energy: -74.908 flat angles P-C4'-P energy: -49.995 tors. eta vs tors. theta energy: -88.971 Dist. restrs. and SS energy: 6.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1052.452131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.452131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.153663 (E_RNA) where: Base-Base interactions energy: -728.948 where: short stacking energy: -307.212 Base-Backbone interact. energy: -0.510 local terms energy: -329.695425 where: bonds (distance) C4'-P energy: -62.232 bonds (distance) P-C4' energy: -59.208 flat angles C4'-P-C4' energy: -65.161 flat angles P-C4'-P energy: -48.912 tors. eta vs tors. theta energy: -94.183 Dist. restrs. and SS energy: 6.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1003.397052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.397052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.571954 (E_RNA) where: Base-Base interactions energy: -666.297 where: short stacking energy: -310.267 Base-Backbone interact. energy: -1.374 local terms energy: -343.901190 where: bonds (distance) C4'-P energy: -54.981 bonds (distance) P-C4' energy: -73.404 flat angles C4'-P-C4' energy: -77.779 flat angles P-C4'-P energy: -45.485 tors. eta vs tors. theta energy: -92.252 Dist. restrs. and SS energy: 8.175 (S_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: 436 Temperature: 1.100000 Total energy: -957.546752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.546752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.350991 (E_RNA) where: Base-Base interactions energy: -659.883 where: short stacking energy: -272.378 Base-Backbone interact. energy: -1.411 local terms energy: -298.057024 where: bonds (distance) C4'-P energy: -57.251 bonds (distance) P-C4' energy: -62.638 flat angles C4'-P-C4' energy: -63.396 flat angles P-C4'-P energy: -40.795 tors. eta vs tors. theta energy: -73.976 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -904.440829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.440829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.744657 (E_RNA) where: Base-Base interactions energy: -616.887 where: short stacking energy: -257.679 Base-Backbone interact. energy: 1.651 local terms energy: -290.508207 where: bonds (distance) C4'-P energy: -54.126 bonds (distance) P-C4' energy: -57.914 flat angles C4'-P-C4' energy: -59.680 flat angles P-C4'-P energy: -43.132 tors. eta vs tors. theta energy: -75.656 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -863.324139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.324139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.867539 (E_RNA) where: Base-Base interactions energy: -590.064 where: short stacking energy: -259.239 Base-Backbone interact. energy: -1.046 local terms energy: -272.758364 where: bonds (distance) C4'-P energy: -39.159 bonds (distance) P-C4' energy: -54.179 flat angles C4'-P-C4' energy: -58.963 flat angles P-C4'-P energy: -46.020 tors. eta vs tors. theta energy: -74.437 Dist. restrs. and SS energy: 0.543 (S_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: 436 Temperature: 1.250000 Total energy: -821.028144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.028144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.754316 (E_RNA) where: Base-Base interactions energy: -584.718 where: short stacking energy: -232.952 Base-Backbone interact. energy: -0.290 local terms energy: -238.746127 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -53.741 flat angles C4'-P-C4' energy: -56.994 flat angles P-C4'-P energy: -33.283 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -760.042113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.042113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.442039 (E_RNA) where: Base-Base interactions energy: -497.806 where: short stacking energy: -216.929 Base-Backbone interact. energy: -0.445 local terms energy: -264.190548 where: bonds (distance) C4'-P energy: -61.243 bonds (distance) P-C4' energy: -59.754 flat angles C4'-P-C4' energy: -53.766 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -53.627 Dist. restrs. and SS energy: 2.400 (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: 436 Temperature: 1.350000 Total energy: -703.976411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.976411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.636893 (E_RNA) where: Base-Base interactions energy: -463.102 where: short stacking energy: -187.372 Base-Backbone interact. energy: -0.858 local terms energy: -244.677556 where: bonds (distance) C4'-P energy: -49.565 bonds (distance) P-C4' energy: -56.792 flat angles C4'-P-C4' energy: -52.974 flat angles P-C4'-P energy: -41.953 tors. eta vs tors. theta energy: -43.394 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1144.813087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.813087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.368968 (E_RNA) where: Base-Base interactions energy: -793.553 where: short stacking energy: -322.443 Base-Backbone interact. energy: -1.976 local terms energy: -355.839609 where: bonds (distance) C4'-P energy: -70.196 bonds (distance) P-C4' energy: -70.889 flat angles C4'-P-C4' energy: -72.354 flat angles P-C4'-P energy: -44.715 tors. eta vs tors. theta energy: -97.686 Dist. restrs. and SS energy: 6.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1099.155556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.155556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.681210 (E_RNA) where: Base-Base interactions energy: -780.574 where: short stacking energy: -323.626 Base-Backbone interact. energy: -1.834 local terms energy: -323.272592 where: bonds (distance) C4'-P energy: -44.166 bonds (distance) P-C4' energy: -60.430 flat angles C4'-P-C4' energy: -67.812 flat angles P-C4'-P energy: -56.945 tors. eta vs tors. theta energy: -93.919 Dist. restrs. and SS energy: 6.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1050.906865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.906865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.023405 (E_RNA) where: Base-Base interactions energy: -739.385 where: short stacking energy: -307.715 Base-Backbone interact. energy: -1.140 local terms energy: -317.498238 where: bonds (distance) C4'-P energy: -63.278 bonds (distance) P-C4' energy: -55.421 flat angles C4'-P-C4' energy: -68.548 flat angles P-C4'-P energy: -41.331 tors. eta vs tors. theta energy: -88.921 Dist. restrs. and SS energy: 7.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -959.933234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.933234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.304454 (E_RNA) where: Base-Base interactions energy: -655.342 where: short stacking energy: -262.662 Base-Backbone interact. energy: -1.336 local terms energy: -304.626354 where: bonds (distance) C4'-P energy: -63.221 bonds (distance) P-C4' energy: -61.118 flat angles C4'-P-C4' energy: -72.468 flat angles P-C4'-P energy: -44.619 tors. eta vs tors. theta energy: -63.200 Dist. restrs. and SS energy: 1.371 (S_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: 437 Temperature: 1.100000 Total energy: -964.086571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.086571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.327433 (E_RNA) where: Base-Base interactions energy: -661.928 where: short stacking energy: -297.076 Base-Backbone interact. energy: 0.708 local terms energy: -311.107217 where: bonds (distance) C4'-P energy: -45.153 bonds (distance) P-C4' energy: -58.517 flat angles C4'-P-C4' energy: -67.699 flat angles P-C4'-P energy: -49.796 tors. eta vs tors. theta energy: -89.944 Dist. restrs. and SS energy: 8.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -886.143217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.143217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.798275 (E_RNA) where: Base-Base interactions energy: -600.997 where: short stacking energy: -249.528 Base-Backbone interact. energy: -1.036 local terms energy: -285.765283 where: bonds (distance) C4'-P energy: -63.013 bonds (distance) P-C4' energy: -49.572 flat angles C4'-P-C4' energy: -63.861 flat angles P-C4'-P energy: -44.331 tors. eta vs tors. theta energy: -64.988 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. 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: -862.561409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.561409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.148693 (E_RNA) where: Base-Base interactions energy: -573.263 where: short stacking energy: -233.587 Base-Backbone interact. energy: -0.934 local terms energy: -288.951197 where: bonds (distance) C4'-P energy: -63.802 bonds (distance) P-C4' energy: -65.829 flat angles C4'-P-C4' energy: -53.189 flat angles P-C4'-P energy: -40.545 tors. eta vs tors. theta energy: -65.586 Dist. restrs. and SS energy: 0.587 (S_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: 437 Temperature: 1.250000 Total energy: -805.097640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.097640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.768185 (E_RNA) where: Base-Base interactions energy: -540.189 where: short stacking energy: -232.990 Base-Backbone interact. energy: 1.361 local terms energy: -269.940203 where: bonds (distance) C4'-P energy: -53.844 bonds (distance) P-C4' energy: -59.543 flat angles C4'-P-C4' energy: -53.367 flat angles P-C4'-P energy: -37.716 tors. eta vs tors. theta energy: -65.470 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -759.167568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.167568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.609327 (E_RNA) where: Base-Base interactions energy: -499.188 where: short stacking energy: -241.773 Base-Backbone interact. energy: 1.870 local terms energy: -269.291528 where: bonds (distance) C4'-P energy: -53.303 bonds (distance) P-C4' energy: -57.297 flat angles C4'-P-C4' energy: -62.311 flat angles P-C4'-P energy: -33.747 tors. eta vs tors. theta energy: -62.632 Dist. restrs. and SS energy: 7.442 (S_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: 437 Temperature: 1.350000 Total energy: -706.175581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.175581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.717190 (E_RNA) where: Base-Base interactions energy: -468.138 where: short stacking energy: -203.446 Base-Backbone interact. energy: -1.190 local terms energy: -242.389741 where: bonds (distance) C4'-P energy: -44.775 bonds (distance) P-C4' energy: -56.000 flat angles C4'-P-C4' energy: -55.088 flat angles P-C4'-P energy: -36.320 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 5.542 (S_DIST_RNA) chem. 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: -1163.419415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.419415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.758836 (E_RNA) where: Base-Base interactions energy: -812.659 where: short stacking energy: -334.030 Base-Backbone interact. energy: -1.511 local terms energy: -355.589528 where: bonds (distance) C4'-P energy: -59.961 bonds (distance) P-C4' energy: -68.101 flat angles C4'-P-C4' energy: -69.056 flat angles P-C4'-P energy: -58.591 tors. eta vs tors. theta energy: -99.880 Dist. restrs. and SS energy: 6.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1101.930369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.930369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.917700 (E_RNA) where: Base-Base interactions energy: -760.578 where: short stacking energy: -313.078 Base-Backbone interact. energy: -1.219 local terms energy: -346.120533 where: bonds (distance) C4'-P energy: -61.174 bonds (distance) P-C4' energy: -78.020 flat angles C4'-P-C4' energy: -71.223 flat angles P-C4'-P energy: -46.514 tors. eta vs tors. theta energy: -89.190 Dist. restrs. and SS energy: 5.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1055.668726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.668726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.794354 (E_RNA) where: Base-Base interactions energy: -748.321 where: short stacking energy: -299.096 Base-Backbone interact. energy: 0.082 local terms energy: -314.555647 where: bonds (distance) C4'-P energy: -61.638 bonds (distance) P-C4' energy: -58.968 flat angles C4'-P-C4' energy: -59.351 flat angles P-C4'-P energy: -41.183 tors. eta vs tors. theta energy: -93.415 Dist. restrs. and SS energy: 7.126 (S_DIST_RNA) chem. 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: -964.485645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.485645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.225934 (E_RNA) where: Base-Base interactions energy: -656.372 where: short stacking energy: -275.179 Base-Backbone interact. energy: -0.552 local terms energy: -309.302644 where: bonds (distance) C4'-P energy: -60.086 bonds (distance) P-C4' energy: -60.055 flat angles C4'-P-C4' energy: -67.855 flat angles P-C4'-P energy: -42.464 tors. eta vs tors. theta energy: -78.842 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -965.390383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.390383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.269414 (E_RNA) where: Base-Base interactions energy: -642.817 where: short stacking energy: -288.611 Base-Backbone interact. energy: -0.598 local terms energy: -328.854522 where: bonds (distance) C4'-P energy: -55.359 bonds (distance) P-C4' energy: -67.092 flat angles C4'-P-C4' energy: -73.820 flat angles P-C4'-P energy: -49.060 tors. eta vs tors. theta energy: -83.524 Dist. restrs. and SS energy: 6.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -903.561350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.561350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.345762 (E_RNA) where: Base-Base interactions energy: -624.744 where: short stacking energy: -254.529 Base-Backbone interact. energy: -1.982 local terms energy: -279.619849 where: bonds (distance) C4'-P energy: -54.193 bonds (distance) P-C4' energy: -57.270 flat angles C4'-P-C4' energy: -70.612 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: -65.095 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -838.371852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.371852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.034303 (E_RNA) where: Base-Base interactions energy: -554.520 where: short stacking energy: -220.090 Base-Backbone interact. energy: 4.368 local terms energy: -291.883211 where: bonds (distance) C4'-P energy: -59.607 bonds (distance) P-C4' energy: -58.282 flat angles C4'-P-C4' energy: -64.899 flat angles P-C4'-P energy: -48.279 tors. eta vs tors. theta energy: -60.817 Dist. restrs. and SS energy: 3.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -788.934806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.934806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.428918 (E_RNA) where: Base-Base interactions energy: -519.326 where: short stacking energy: -213.101 Base-Backbone interact. energy: -1.255 local terms energy: -270.848371 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -62.234 flat angles C4'-P-C4' energy: -66.187 flat angles P-C4'-P energy: -41.866 tors. eta vs tors. theta energy: -58.011 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -768.390167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.390167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.113157 (E_RNA) where: Base-Base interactions energy: -538.768 where: short stacking energy: -225.457 Base-Backbone interact. energy: -0.804 local terms energy: -231.540219 where: bonds (distance) C4'-P energy: -49.483 bonds (distance) P-C4' energy: -36.832 flat angles C4'-P-C4' energy: -55.698 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -58.801 Dist. restrs. and SS energy: 2.723 (S_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: 438 Temperature: 1.350000 Total energy: -781.709215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.709215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.252419 (E_RNA) where: Base-Base interactions energy: -524.994 where: short stacking energy: -238.883 Base-Backbone interact. energy: -0.518 local terms energy: -258.740891 where: bonds (distance) C4'-P energy: -48.454 bonds (distance) P-C4' energy: -52.721 flat angles C4'-P-C4' energy: -54.114 flat angles P-C4'-P energy: -42.618 tors. eta vs tors. theta energy: -60.833 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. 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: -1117.577192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.577192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.263988 (E_RNA) where: Base-Base interactions energy: -795.903 where: short stacking energy: -325.736 Base-Backbone interact. energy: -3.391 local terms energy: -324.969870 where: bonds (distance) C4'-P energy: -56.886 bonds (distance) P-C4' energy: -61.844 flat angles C4'-P-C4' energy: -65.944 flat angles P-C4'-P energy: -42.625 tors. eta vs tors. theta energy: -97.671 Dist. restrs. and SS energy: 6.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1101.962404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.962404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.990641 (E_RNA) where: Base-Base interactions energy: -756.766 where: short stacking energy: -308.273 Base-Backbone interact. energy: 0.726 local terms energy: -351.950495 where: bonds (distance) C4'-P energy: -60.598 bonds (distance) P-C4' energy: -66.593 flat angles C4'-P-C4' energy: -79.438 flat angles P-C4'-P energy: -56.416 tors. eta vs tors. theta energy: -88.906 Dist. restrs. and SS energy: 6.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1050.309614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.309614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.573169 (E_RNA) where: Base-Base interactions energy: -715.861 where: short stacking energy: -300.049 Base-Backbone interact. energy: -0.816 local terms energy: -338.896201 where: bonds (distance) C4'-P energy: -57.878 bonds (distance) P-C4' energy: -63.866 flat angles C4'-P-C4' energy: -77.575 flat angles P-C4'-P energy: -47.767 tors. eta vs tors. theta energy: -91.810 Dist. restrs. and SS energy: 5.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -984.129007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.129007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.235462 (E_RNA) where: Base-Base interactions energy: -658.189 where: short stacking energy: -295.108 Base-Backbone interact. energy: -0.475 local terms energy: -331.570869 where: bonds (distance) C4'-P energy: -68.569 bonds (distance) P-C4' energy: -66.921 flat angles C4'-P-C4' energy: -72.081 flat angles P-C4'-P energy: -41.357 tors. eta vs tors. theta energy: -82.643 Dist. restrs. and SS energy: 6.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -932.466233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.466233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.640589 (E_RNA) where: Base-Base interactions energy: -625.677 where: short stacking energy: -273.274 Base-Backbone interact. energy: -0.963 local terms energy: -308.001301 where: bonds (distance) C4'-P energy: -56.667 bonds (distance) P-C4' energy: -66.973 flat angles C4'-P-C4' energy: -70.181 flat angles P-C4'-P energy: -43.812 tors. eta vs tors. theta energy: -70.368 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -938.612118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.612118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.774691 (E_RNA) where: Base-Base interactions energy: -653.687 where: short stacking energy: -283.994 Base-Backbone interact. energy: -1.646 local terms energy: -286.441426 where: bonds (distance) C4'-P energy: -53.279 bonds (distance) P-C4' energy: -49.146 flat angles C4'-P-C4' energy: -62.436 flat angles P-C4'-P energy: -43.735 tors. eta vs tors. theta energy: -77.846 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -880.212394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.212394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.518507 (E_RNA) where: Base-Base interactions energy: -602.847 where: short stacking energy: -254.018 Base-Backbone interact. energy: -1.975 local terms energy: -275.696191 where: bonds (distance) C4'-P energy: -45.759 bonds (distance) P-C4' energy: -51.797 flat angles C4'-P-C4' energy: -70.652 flat angles P-C4'-P energy: -42.040 tors. eta vs tors. theta energy: -65.449 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -794.933193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.933193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.083217 (E_RNA) where: Base-Base interactions energy: -551.931 where: short stacking energy: -234.836 Base-Backbone interact. energy: 0.676 local terms energy: -248.828616 where: bonds (distance) C4'-P energy: -45.585 bonds (distance) P-C4' energy: -50.437 flat angles C4'-P-C4' energy: -61.211 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -57.539 Dist. restrs. and SS energy: 5.150 (S_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: 439 Temperature: 1.300000 Total energy: -773.235712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.235712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.502716 (E_RNA) where: Base-Base interactions energy: -512.624 where: short stacking energy: -216.407 Base-Backbone interact. energy: -2.032 local terms energy: -259.847116 where: bonds (distance) C4'-P energy: -52.846 bonds (distance) P-C4' energy: -56.464 flat angles C4'-P-C4' energy: -63.609 flat angles P-C4'-P energy: -34.729 tors. eta vs tors. theta energy: -52.199 Dist. restrs. and SS energy: 1.267 (S_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: 439 Temperature: 1.350000 Total energy: -746.129783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.129783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.294537 (E_RNA) where: Base-Base interactions energy: -515.310 where: short stacking energy: -214.802 Base-Backbone interact. energy: -2.338 local terms energy: -230.645855 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -44.625 flat angles C4'-P-C4' energy: -61.849 flat angles P-C4'-P energy: -41.445 tors. eta vs tors. theta energy: -53.626 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. 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: -1142.323443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.323443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.936899 (E_RNA) where: Base-Base interactions energy: -787.536 where: short stacking energy: -318.613 Base-Backbone interact. energy: -2.395 local terms energy: -358.006398 where: bonds (distance) C4'-P energy: -68.756 bonds (distance) P-C4' energy: -62.973 flat angles C4'-P-C4' energy: -79.893 flat angles P-C4'-P energy: -50.415 tors. eta vs tors. theta energy: -95.969 Dist. restrs. and SS energy: 5.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1110.424987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.424987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.338643 (E_RNA) where: Base-Base interactions energy: -767.453 where: short stacking energy: -317.829 Base-Backbone interact. energy: -0.689 local terms energy: -348.196209 where: bonds (distance) C4'-P energy: -61.138 bonds (distance) P-C4' energy: -66.370 flat angles C4'-P-C4' energy: -73.303 flat angles P-C4'-P energy: -52.910 tors. eta vs tors. theta energy: -94.475 Dist. restrs. and SS energy: 5.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1051.119019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.119019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.051629 (E_RNA) where: Base-Base interactions energy: -736.854 where: short stacking energy: -297.942 Base-Backbone interact. energy: 0.074 local terms energy: -321.271450 where: bonds (distance) C4'-P energy: -58.195 bonds (distance) P-C4' energy: -59.940 flat angles C4'-P-C4' energy: -73.075 flat angles P-C4'-P energy: -44.112 tors. eta vs tors. theta energy: -85.948 Dist. restrs. and SS energy: 6.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -995.553026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.553026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.752220 (E_RNA) where: Base-Base interactions energy: -682.926 where: short stacking energy: -295.534 Base-Backbone interact. energy: -1.373 local terms energy: -317.452879 where: bonds (distance) C4'-P energy: -56.328 bonds (distance) P-C4' energy: -57.078 flat angles C4'-P-C4' energy: -64.157 flat angles P-C4'-P energy: -48.506 tors. eta vs tors. theta energy: -91.384 Dist. restrs. and SS energy: 6.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -935.801225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.801225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.867751 (E_RNA) where: Base-Base interactions energy: -617.497 where: short stacking energy: -257.508 Base-Backbone interact. energy: -1.697 local terms energy: -318.673797 where: bonds (distance) C4'-P energy: -57.651 bonds (distance) P-C4' energy: -60.789 flat angles C4'-P-C4' energy: -72.256 flat angles P-C4'-P energy: -52.851 tors. eta vs tors. theta energy: -75.126 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -911.080047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.080047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.152817 (E_RNA) where: Base-Base interactions energy: -627.064 where: short stacking energy: -260.580 Base-Backbone interact. energy: -2.390 local terms energy: -283.699030 where: bonds (distance) C4'-P energy: -46.219 bonds (distance) P-C4' energy: -60.131 flat angles C4'-P-C4' energy: -66.956 flat angles P-C4'-P energy: -43.797 tors. eta vs tors. theta energy: -66.596 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -867.909826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.909826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.190767 (E_RNA) where: Base-Base interactions energy: -587.110 where: short stacking energy: -242.404 Base-Backbone interact. energy: -0.641 local terms energy: -280.438884 where: bonds (distance) C4'-P energy: -59.205 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -60.998 flat angles P-C4'-P energy: -52.425 tors. eta vs tors. theta energy: -65.967 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -819.665547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.665547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.243512 (E_RNA) where: Base-Base interactions energy: -561.195 where: short stacking energy: -241.846 Base-Backbone interact. energy: -0.954 local terms energy: -259.094342 where: bonds (distance) C4'-P energy: -48.611 bonds (distance) P-C4' energy: -60.693 flat angles C4'-P-C4' energy: -57.640 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -62.180 Dist. restrs. and SS energy: 1.578 (S_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: -762.785531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.785531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.171873 (E_RNA) where: Base-Base interactions energy: -519.602 where: short stacking energy: -203.565 Base-Backbone interact. energy: -0.905 local terms energy: -243.664557 where: bonds (distance) C4'-P energy: -51.062 bonds (distance) P-C4' energy: -62.859 flat angles C4'-P-C4' energy: -48.627 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 1.386 (S_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: 440 Temperature: 1.350000 Total energy: -752.482039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.482039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.216879 (E_RNA) where: Base-Base interactions energy: -516.974 where: short stacking energy: -201.868 Base-Backbone interact. energy: -1.677 local terms energy: -234.565937 where: bonds (distance) C4'-P energy: -57.653 bonds (distance) P-C4' energy: -50.481 flat angles C4'-P-C4' energy: -55.135 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -45.754 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. 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: -1149.266775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.266775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.751357 (E_RNA) where: Base-Base interactions energy: -792.450 where: short stacking energy: -332.294 Base-Backbone interact. energy: -0.155 local terms energy: -363.146993 where: bonds (distance) C4'-P energy: -73.831 bonds (distance) P-C4' energy: -58.494 flat angles C4'-P-C4' energy: -78.000 flat angles P-C4'-P energy: -57.520 tors. eta vs tors. theta energy: -95.303 Dist. restrs. and SS energy: 6.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1125.221109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.221109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.884808 (E_RNA) where: Base-Base interactions energy: -787.507 where: short stacking energy: -330.066 Base-Backbone interact. energy: 3.530 local terms energy: -348.907550 where: bonds (distance) C4'-P energy: -60.233 bonds (distance) P-C4' energy: -65.845 flat angles C4'-P-C4' energy: -71.820 flat angles P-C4'-P energy: -51.400 tors. eta vs tors. theta energy: -99.610 Dist. restrs. and SS energy: 7.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1036.864088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.864088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.926772 (E_RNA) where: Base-Base interactions energy: -716.753 where: short stacking energy: -313.977 Base-Backbone interact. energy: -1.928 local terms energy: -324.245708 where: bonds (distance) C4'-P energy: -68.074 bonds (distance) P-C4' energy: -52.708 flat angles C4'-P-C4' energy: -70.867 flat angles P-C4'-P energy: -47.570 tors. eta vs tors. theta energy: -85.027 Dist. restrs. and SS energy: 6.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -997.692997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.692997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.975968 (E_RNA) where: Base-Base interactions energy: -685.899 where: short stacking energy: -298.976 Base-Backbone interact. energy: -0.807 local terms energy: -318.270015 where: bonds (distance) C4'-P energy: -66.374 bonds (distance) P-C4' energy: -53.746 flat angles C4'-P-C4' energy: -68.829 flat angles P-C4'-P energy: -44.091 tors. eta vs tors. theta energy: -85.231 Dist. restrs. and SS energy: 7.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -925.800259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.800259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.600580 (E_RNA) where: Base-Base interactions energy: -618.765 where: short stacking energy: -260.799 Base-Backbone interact. energy: 1.589 local terms energy: -310.424866 where: bonds (distance) C4'-P energy: -55.342 bonds (distance) P-C4' energy: -69.445 flat angles C4'-P-C4' energy: -68.513 flat angles P-C4'-P energy: -41.705 tors. eta vs tors. theta energy: -75.420 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: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -898.362035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.362035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.610172 (E_RNA) where: Base-Base interactions energy: -612.974 where: short stacking energy: -265.416 Base-Backbone interact. energy: -0.210 local terms energy: -286.426826 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -52.915 flat angles C4'-P-C4' energy: -72.004 flat angles P-C4'-P energy: -46.506 tors. eta vs tors. theta energy: -66.484 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -892.900194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.900194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.937042 (E_RNA) where: Base-Base interactions energy: -597.239 where: short stacking energy: -260.089 Base-Backbone interact. energy: -1.270 local terms energy: -294.427368 where: bonds (distance) C4'-P energy: -47.709 bonds (distance) P-C4' energy: -62.635 flat angles C4'-P-C4' energy: -63.770 flat angles P-C4'-P energy: -45.136 tors. eta vs tors. theta energy: -75.177 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -828.798070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.798070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.702713 (E_RNA) where: Base-Base interactions energy: -570.357 where: short stacking energy: -236.038 Base-Backbone interact. energy: -1.837 local terms energy: -260.508579 where: bonds (distance) C4'-P energy: -52.714 bonds (distance) P-C4' energy: -47.761 flat angles C4'-P-C4' energy: -53.979 flat angles P-C4'-P energy: -47.258 tors. eta vs tors. theta energy: -58.796 Dist. restrs. and SS energy: 3.905 (S_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: 441 Temperature: 1.300000 Total energy: -778.262000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.262000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.079755 (E_RNA) where: Base-Base interactions energy: -515.591 where: short stacking energy: -232.163 Base-Backbone interact. energy: -0.582 local terms energy: -268.907074 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -60.148 flat angles C4'-P-C4' energy: -65.311 flat angles P-C4'-P energy: -39.992 tors. eta vs tors. theta energy: -61.389 Dist. restrs. and SS energy: 6.818 (S_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: 441 Temperature: 1.350000 Total energy: -799.843240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.843240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.537579 (E_RNA) where: Base-Base interactions energy: -544.251 where: short stacking energy: -232.386 Base-Backbone interact. energy: -1.484 local terms energy: -258.802882 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -53.200 flat angles C4'-P-C4' energy: -68.356 flat angles P-C4'-P energy: -37.440 tors. eta vs tors. theta energy: -55.221 Dist. restrs. and SS energy: 4.694 (S_DIST_RNA) chem. 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: -1144.350363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.350363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.362103 (E_RNA) where: Base-Base interactions energy: -806.645 where: short stacking energy: -334.141 Base-Backbone interact. energy: -1.161 local terms energy: -343.555512 where: bonds (distance) C4'-P energy: -65.442 bonds (distance) P-C4' energy: -66.330 flat angles C4'-P-C4' energy: -67.347 flat angles P-C4'-P energy: -42.828 tors. eta vs tors. theta energy: -101.608 Dist. restrs. and SS energy: 7.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1132.328606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.328606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.675505 (E_RNA) where: Base-Base interactions energy: -787.143 where: short stacking energy: -328.272 Base-Backbone interact. energy: -1.214 local terms energy: -349.318698 where: bonds (distance) C4'-P energy: -64.247 bonds (distance) P-C4' energy: -62.840 flat angles C4'-P-C4' energy: -72.726 flat angles P-C4'-P energy: -51.767 tors. eta vs tors. theta energy: -97.738 Dist. restrs. and SS energy: 5.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1047.725503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.725503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.727776 (E_RNA) where: Base-Base interactions energy: -710.757 where: short stacking energy: -323.180 Base-Backbone interact. energy: -0.836 local terms energy: -343.134238 where: bonds (distance) C4'-P energy: -66.282 bonds (distance) P-C4' energy: -64.401 flat angles C4'-P-C4' energy: -69.970 flat angles P-C4'-P energy: -44.197 tors. eta vs tors. theta energy: -98.284 Dist. restrs. and SS energy: 7.002 (S_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: 442 Temperature: 1.050000 Total energy: -1024.097172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.097172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.851651 (E_RNA) where: Base-Base interactions energy: -708.422 where: short stacking energy: -306.083 Base-Backbone interact. energy: -0.355 local terms energy: -322.075239 where: bonds (distance) C4'-P energy: -59.328 bonds (distance) P-C4' energy: -57.194 flat angles C4'-P-C4' energy: -75.380 flat angles P-C4'-P energy: -39.249 tors. eta vs tors. theta energy: -90.924 Dist. restrs. and SS energy: 6.754 (S_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: 442 Temperature: 1.100000 Total energy: -928.984416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.984416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.785994 (E_RNA) where: Base-Base interactions energy: -643.540 where: short stacking energy: -255.529 Base-Backbone interact. energy: 3.251 local terms energy: -290.496309 where: bonds (distance) C4'-P energy: -58.926 bonds (distance) P-C4' energy: -65.979 flat angles C4'-P-C4' energy: -62.582 flat angles P-C4'-P energy: -43.795 tors. eta vs tors. theta energy: -59.214 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -896.991380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.991380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.045242 (E_RNA) where: Base-Base interactions energy: -635.879 where: short stacking energy: -282.189 Base-Backbone interact. energy: 4.742 local terms energy: -266.907809 where: bonds (distance) C4'-P energy: -55.548 bonds (distance) P-C4' energy: -49.031 flat angles C4'-P-C4' energy: -58.044 flat angles P-C4'-P energy: -37.647 tors. eta vs tors. theta energy: -66.638 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -899.485127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.485127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.023368 (E_RNA) where: Base-Base interactions energy: -610.777 where: short stacking energy: -258.703 Base-Backbone interact. energy: 2.316 local terms energy: -292.562945 where: bonds (distance) C4'-P energy: -54.917 bonds (distance) P-C4' energy: -66.074 flat angles C4'-P-C4' energy: -65.139 flat angles P-C4'-P energy: -35.657 tors. eta vs tors. theta energy: -70.777 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -782.769038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.769038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.055746 (E_RNA) where: Base-Base interactions energy: -535.436 where: short stacking energy: -234.686 Base-Backbone interact. energy: -0.783 local terms energy: -248.836609 where: bonds (distance) C4'-P energy: -47.029 bonds (distance) P-C4' energy: -59.777 flat angles C4'-P-C4' energy: -51.883 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -66.083 Dist. restrs. and SS energy: 2.287 (S_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: 442 Temperature: 1.300000 Total energy: -805.691406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.691406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.148096 (E_RNA) where: Base-Base interactions energy: -545.642 where: short stacking energy: -217.848 Base-Backbone interact. energy: 1.918 local terms energy: -263.423296 where: bonds (distance) C4'-P energy: -48.091 bonds (distance) P-C4' energy: -62.769 flat angles C4'-P-C4' energy: -57.916 flat angles P-C4'-P energy: -41.660 tors. eta vs tors. theta energy: -52.986 Dist. restrs. and SS energy: 1.457 (S_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: 442 Temperature: 1.350000 Total energy: -773.022017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.022017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.941176 (E_RNA) where: Base-Base interactions energy: -522.773 where: short stacking energy: -209.536 Base-Backbone interact. energy: -0.510 local terms energy: -256.658522 where: bonds (distance) C4'-P energy: -49.863 bonds (distance) P-C4' energy: -62.207 flat angles C4'-P-C4' energy: -61.518 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -58.575 Dist. restrs. and SS energy: 6.919 (S_DIST_RNA) chem. 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: -1138.310872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.310872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.482796 (E_RNA) where: Base-Base interactions energy: -783.561 where: short stacking energy: -324.043 Base-Backbone interact. energy: -1.156 local terms energy: -360.765631 where: bonds (distance) C4'-P energy: -67.930 bonds (distance) P-C4' energy: -66.627 flat angles C4'-P-C4' energy: -76.018 flat angles P-C4'-P energy: -53.846 tors. eta vs tors. theta energy: -96.344 Dist. restrs. and SS energy: 7.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1108.563072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.563072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.588438 (E_RNA) where: Base-Base interactions energy: -779.202 where: short stacking energy: -331.243 Base-Backbone interact. energy: 0.065 local terms energy: -336.450746 where: bonds (distance) C4'-P energy: -51.974 bonds (distance) P-C4' energy: -65.886 flat angles C4'-P-C4' energy: -70.965 flat angles P-C4'-P energy: -46.640 tors. eta vs tors. theta energy: -100.986 Dist. restrs. and SS energy: 7.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1050.099029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.099029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.178345 (E_RNA) where: Base-Base interactions energy: -732.647 where: short stacking energy: -316.967 Base-Backbone interact. energy: 0.461 local terms energy: -323.992758 where: bonds (distance) C4'-P energy: -66.996 bonds (distance) P-C4' energy: -57.426 flat angles C4'-P-C4' energy: -63.019 flat angles P-C4'-P energy: -47.171 tors. eta vs tors. theta energy: -89.380 Dist. restrs. and SS energy: 6.079 (S_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: 443 Temperature: 1.050000 Total energy: -1066.690822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.690822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.372759 (E_RNA) where: Base-Base interactions energy: -753.492 where: short stacking energy: -342.280 Base-Backbone interact. energy: -0.667 local terms energy: -320.214326 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -59.714 flat angles C4'-P-C4' energy: -71.474 flat angles P-C4'-P energy: -45.479 tors. eta vs tors. theta energy: -99.163 Dist. restrs. and SS energy: 7.682 (S_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: 443 Temperature: 1.100000 Total energy: -892.112630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.112630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.357618 (E_RNA) where: Base-Base interactions energy: -611.358 where: short stacking energy: -254.238 Base-Backbone interact. energy: -1.218 local terms energy: -281.781888 where: bonds (distance) C4'-P energy: -54.081 bonds (distance) P-C4' energy: -62.027 flat angles C4'-P-C4' energy: -66.253 flat angles P-C4'-P energy: -40.549 tors. eta vs tors. theta energy: -58.872 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -869.769141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.769141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.285530 (E_RNA) where: Base-Base interactions energy: -581.961 where: short stacking energy: -257.888 Base-Backbone interact. energy: 0.866 local terms energy: -291.190331 where: bonds (distance) C4'-P energy: -53.386 bonds (distance) P-C4' energy: -56.749 flat angles C4'-P-C4' energy: -66.826 flat angles P-C4'-P energy: -45.887 tors. eta vs tors. theta energy: -68.343 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -884.648548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.648548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.786682 (E_RNA) where: Base-Base interactions energy: -609.478 where: short stacking energy: -256.177 Base-Backbone interact. energy: -1.300 local terms energy: -275.008957 where: bonds (distance) C4'-P energy: -56.884 bonds (distance) P-C4' energy: -49.417 flat angles C4'-P-C4' energy: -63.582 flat angles P-C4'-P energy: -42.353 tors. eta vs tors. theta energy: -62.773 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -767.365696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.365696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.701127 (E_RNA) where: Base-Base interactions energy: -521.442 where: short stacking energy: -225.071 Base-Backbone interact. energy: -1.111 local terms energy: -246.148564 where: bonds (distance) C4'-P energy: -54.699 bonds (distance) P-C4' energy: -53.921 flat angles C4'-P-C4' energy: -42.541 flat angles P-C4'-P energy: -36.604 tors. eta vs tors. theta energy: -58.384 Dist. restrs. and SS energy: 1.335 (S_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: 443 Temperature: 1.300000 Total energy: -754.544094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.544094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.062022 (E_RNA) where: Base-Base interactions energy: -506.329 where: short stacking energy: -201.213 Base-Backbone interact. energy: 0.322 local terms energy: -250.055017 where: bonds (distance) C4'-P energy: -48.321 bonds (distance) P-C4' energy: -58.882 flat angles C4'-P-C4' energy: -63.267 flat angles P-C4'-P energy: -34.024 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: 1.518 (S_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: 443 Temperature: 1.350000 Total energy: -792.156622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.156622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.347487 (E_RNA) where: Base-Base interactions energy: -545.032 where: short stacking energy: -226.689 Base-Backbone interact. energy: -0.723 local terms energy: -253.593364 where: bonds (distance) C4'-P energy: -49.136 bonds (distance) P-C4' energy: -53.259 flat angles C4'-P-C4' energy: -63.411 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -54.099 Dist. restrs. and SS energy: 7.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1117.530457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.530457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.236468 (E_RNA) where: Base-Base interactions energy: -777.148 where: short stacking energy: -330.368 Base-Backbone interact. energy: -0.968 local terms energy: -346.121143 where: bonds (distance) C4'-P energy: -62.459 bonds (distance) P-C4' energy: -65.598 flat angles C4'-P-C4' energy: -77.425 flat angles P-C4'-P energy: -46.680 tors. eta vs tors. theta energy: -93.960 Dist. restrs. and SS energy: 6.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1099.643342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.643342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.545558 (E_RNA) where: Base-Base interactions energy: -751.441 where: short stacking energy: -319.144 Base-Backbone interact. energy: -1.692 local terms energy: -352.413317 where: bonds (distance) C4'-P energy: -65.145 bonds (distance) P-C4' energy: -61.987 flat angles C4'-P-C4' energy: -78.540 flat angles P-C4'-P energy: -50.440 tors. eta vs tors. theta energy: -96.300 Dist. restrs. and SS energy: 5.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1030.485929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.485929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.929038 (E_RNA) where: Base-Base interactions energy: -701.442 where: short stacking energy: -299.810 Base-Backbone interact. energy: 0.265 local terms energy: -334.751576 where: bonds (distance) C4'-P energy: -50.746 bonds (distance) P-C4' energy: -64.255 flat angles C4'-P-C4' energy: -78.085 flat angles P-C4'-P energy: -54.053 tors. eta vs tors. theta energy: -87.613 Dist. restrs. and SS energy: 5.443 (S_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: 444 Temperature: 1.050000 Total energy: -1011.230996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.230996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.114531 (E_RNA) where: Base-Base interactions energy: -712.048 where: short stacking energy: -295.982 Base-Backbone interact. energy: -1.418 local terms energy: -304.647686 where: bonds (distance) C4'-P energy: -56.502 bonds (distance) P-C4' energy: -52.731 flat angles C4'-P-C4' energy: -72.548 flat angles P-C4'-P energy: -44.342 tors. eta vs tors. theta energy: -78.524 Dist. restrs. and SS energy: 6.884 (S_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: 444 Temperature: 1.100000 Total energy: -932.589733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.589733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.279379 (E_RNA) where: Base-Base interactions energy: -637.134 where: short stacking energy: -277.898 Base-Backbone interact. energy: -1.396 local terms energy: -295.748526 where: bonds (distance) C4'-P energy: -57.557 bonds (distance) P-C4' energy: -64.190 flat angles C4'-P-C4' energy: -57.228 flat angles P-C4'-P energy: -44.744 tors. eta vs tors. theta energy: -72.029 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -887.444958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.444958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.500912 (E_RNA) where: Base-Base interactions energy: -599.554 where: short stacking energy: -260.012 Base-Backbone interact. energy: -1.385 local terms energy: -290.561594 where: bonds (distance) C4'-P energy: -52.011 bonds (distance) P-C4' energy: -64.368 flat angles C4'-P-C4' energy: -69.351 flat angles P-C4'-P energy: -36.056 tors. eta vs tors. theta energy: -68.777 Dist. restrs. and SS energy: 4.056 (S_DIST_RNA) chem. 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: -869.923915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.923915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.561217 (E_RNA) where: Base-Base interactions energy: -615.598 where: short stacking energy: -260.366 Base-Backbone interact. energy: -0.090 local terms energy: -265.873536 where: bonds (distance) C4'-P energy: -63.034 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -56.950 flat angles P-C4'-P energy: -45.828 tors. eta vs tors. theta energy: -62.472 Dist. restrs. and SS energy: 11.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -788.040573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.040573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.260101 (E_RNA) where: Base-Base interactions energy: -538.204 where: short stacking energy: -234.490 Base-Backbone interact. energy: -1.063 local terms energy: -254.993342 where: bonds (distance) C4'-P energy: -52.183 bonds (distance) P-C4' energy: -62.113 flat angles C4'-P-C4' energy: -55.525 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -55.510 Dist. restrs. and SS energy: 6.220 (S_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: 444 Temperature: 1.300000 Total energy: -787.713206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.713206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.011013 (E_RNA) where: Base-Base interactions energy: -537.410 where: short stacking energy: -222.772 Base-Backbone interact. energy: -0.519 local terms energy: -251.082730 where: bonds (distance) C4'-P energy: -54.609 bonds (distance) P-C4' energy: -51.164 flat angles C4'-P-C4' energy: -43.981 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -66.733 Dist. restrs. and SS energy: 1.298 (S_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: 444 Temperature: 1.350000 Total energy: -791.918659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.918659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.282036 (E_RNA) where: Base-Base interactions energy: -534.498 where: short stacking energy: -218.011 Base-Backbone interact. energy: -0.122 local terms energy: -265.662621 where: bonds (distance) C4'-P energy: -48.172 bonds (distance) P-C4' energy: -65.856 flat angles C4'-P-C4' energy: -59.707 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -57.861 Dist. restrs. and SS energy: 8.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1122.861372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.861372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.409783 (E_RNA) where: Base-Base interactions energy: -771.575 where: short stacking energy: -319.010 Base-Backbone interact. energy: -1.916 local terms energy: -354.918396 where: bonds (distance) C4'-P energy: -63.983 bonds (distance) P-C4' energy: -70.433 flat angles C4'-P-C4' energy: -74.644 flat angles P-C4'-P energy: -49.816 tors. eta vs tors. theta energy: -96.043 Dist. restrs. and SS energy: 5.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1112.123601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.123601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.916836 (E_RNA) where: Base-Base interactions energy: -794.454 where: short stacking energy: -337.290 Base-Backbone interact. energy: -1.537 local terms energy: -322.925244 where: bonds (distance) C4'-P energy: -62.538 bonds (distance) P-C4' energy: -53.742 flat angles C4'-P-C4' energy: -67.766 flat angles P-C4'-P energy: -40.961 tors. eta vs tors. theta energy: -97.919 Dist. restrs. and SS energy: 6.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1030.703873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.703873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.255619 (E_RNA) where: Base-Base interactions energy: -705.125 where: short stacking energy: -304.027 Base-Backbone interact. energy: -1.619 local terms energy: -330.511734 where: bonds (distance) C4'-P energy: -57.674 bonds (distance) P-C4' energy: -66.264 flat angles C4'-P-C4' energy: -74.729 flat angles P-C4'-P energy: -46.402 tors. eta vs tors. theta energy: -85.443 Dist. restrs. and SS energy: 6.552 (S_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: 445 Temperature: 1.050000 Total energy: -1032.146312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.146312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.917456 (E_RNA) where: Base-Base interactions energy: -711.098 where: short stacking energy: -298.956 Base-Backbone interact. energy: 0.780 local terms energy: -328.599600 where: bonds (distance) C4'-P energy: -61.419 bonds (distance) P-C4' energy: -57.017 flat angles C4'-P-C4' energy: -65.855 flat angles P-C4'-P energy: -51.580 tors. eta vs tors. theta energy: -92.729 Dist. restrs. and SS energy: 6.771 (S_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: 445 Temperature: 1.100000 Total energy: -949.632607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.632607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.397980 (E_RNA) where: Base-Base interactions energy: -640.914 where: short stacking energy: -277.901 Base-Backbone interact. energy: -1.394 local terms energy: -309.089736 where: bonds (distance) C4'-P energy: -60.798 bonds (distance) P-C4' energy: -63.080 flat angles C4'-P-C4' energy: -61.674 flat angles P-C4'-P energy: -43.067 tors. eta vs tors. theta energy: -80.470 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -883.100817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.100817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.136778 (E_RNA) where: Base-Base interactions energy: -607.251 where: short stacking energy: -245.921 Base-Backbone interact. energy: 0.238 local terms energy: -284.123351 where: bonds (distance) C4'-P energy: -55.140 bonds (distance) P-C4' energy: -56.833 flat angles C4'-P-C4' energy: -58.576 flat angles P-C4'-P energy: -42.276 tors. eta vs tors. theta energy: -71.298 Dist. restrs. and SS energy: 8.036 (S_DIST_RNA) chem. 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: -901.441311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.441311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.687601 (E_RNA) where: Base-Base interactions energy: -630.863 where: short stacking energy: -257.781 Base-Backbone interact. energy: -0.405 local terms energy: -273.419616 where: bonds (distance) C4'-P energy: -48.217 bonds (distance) P-C4' energy: -52.663 flat angles C4'-P-C4' energy: -56.420 flat angles P-C4'-P energy: -46.037 tors. eta vs tors. theta energy: -70.083 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -835.585324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.585324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.965706 (E_RNA) where: Base-Base interactions energy: -577.476 where: short stacking energy: -234.783 Base-Backbone interact. energy: -1.993 local terms energy: -256.497590 where: bonds (distance) C4'-P energy: -52.341 bonds (distance) P-C4' energy: -52.950 flat angles C4'-P-C4' energy: -54.326 flat angles P-C4'-P energy: -35.678 tors. eta vs tors. theta energy: -61.203 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -691.039802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.039802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.160492 (E_RNA) where: Base-Base interactions energy: -468.870 where: short stacking energy: -187.809 Base-Backbone interact. energy: -0.033 local terms energy: -230.257521 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -61.038 flat angles C4'-P-C4' energy: -56.343 flat angles P-C4'-P energy: -43.180 tors. eta vs tors. theta energy: -23.627 Dist. restrs. and SS energy: 8.121 (S_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: 445 Temperature: 1.350000 Total energy: -750.651376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.651376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.031725 (E_RNA) where: Base-Base interactions energy: -524.677 where: short stacking energy: -211.959 Base-Backbone interact. energy: -0.969 local terms energy: -228.386187 where: bonds (distance) C4'-P energy: -50.156 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -48.537 flat angles P-C4'-P energy: -35.771 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1114.650207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.650207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.355412 (E_RNA) where: Base-Base interactions energy: -781.927 where: short stacking energy: -333.655 Base-Backbone interact. energy: -3.117 local terms energy: -336.311650 where: bonds (distance) C4'-P energy: -54.847 bonds (distance) P-C4' energy: -69.188 flat angles C4'-P-C4' energy: -74.437 flat angles P-C4'-P energy: -43.665 tors. eta vs tors. theta energy: -94.176 Dist. restrs. and SS energy: 6.705 (S_DIST_RNA) chem. 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: -1119.103891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.103891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.262324 (E_RNA) where: Base-Base interactions energy: -790.585 where: short stacking energy: -321.548 Base-Backbone interact. energy: -1.219 local terms energy: -333.457959 where: bonds (distance) C4'-P energy: -63.567 bonds (distance) P-C4' energy: -65.081 flat angles C4'-P-C4' energy: -73.550 flat angles P-C4'-P energy: -37.451 tors. eta vs tors. theta energy: -93.809 Dist. restrs. and SS energy: 6.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1055.763509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.763509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.892053 (E_RNA) where: Base-Base interactions energy: -731.561 where: short stacking energy: -312.384 Base-Backbone interact. energy: 0.010 local terms energy: -331.340250 where: bonds (distance) C4'-P energy: -65.186 bonds (distance) P-C4' energy: -56.285 flat angles C4'-P-C4' energy: -66.430 flat angles P-C4'-P energy: -49.981 tors. eta vs tors. theta energy: -93.460 Dist. restrs. and SS energy: 7.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1018.623008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.623008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.592916 (E_RNA) where: Base-Base interactions energy: -701.239 where: short stacking energy: -301.892 Base-Backbone interact. energy: -0.737 local terms energy: -321.617178 where: bonds (distance) C4'-P energy: -58.845 bonds (distance) P-C4' energy: -66.306 flat angles C4'-P-C4' energy: -59.694 flat angles P-C4'-P energy: -47.612 tors. eta vs tors. theta energy: -89.160 Dist. restrs. and SS energy: 4.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -912.806647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.806647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.562790 (E_RNA) where: Base-Base interactions energy: -629.036 where: short stacking energy: -265.368 Base-Backbone interact. energy: -1.058 local terms energy: -284.468683 where: bonds (distance) C4'-P energy: -63.467 bonds (distance) P-C4' energy: -55.110 flat angles C4'-P-C4' energy: -53.800 flat angles P-C4'-P energy: -43.829 tors. eta vs tors. theta energy: -68.263 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -923.355204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.355204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.776709 (E_RNA) where: Base-Base interactions energy: -647.421 where: short stacking energy: -269.268 Base-Backbone interact. energy: -1.620 local terms energy: -280.736170 where: bonds (distance) C4'-P energy: -52.296 bonds (distance) P-C4' energy: -55.509 flat angles C4'-P-C4' energy: -60.118 flat angles P-C4'-P energy: -39.275 tors. eta vs tors. theta energy: -73.537 Dist. restrs. and SS energy: 6.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -886.174734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.174734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.064961 (E_RNA) where: Base-Base interactions energy: -609.425 where: short stacking energy: -244.828 Base-Backbone interact. energy: -0.614 local terms energy: -278.026382 where: bonds (distance) C4'-P energy: -47.420 bonds (distance) P-C4' energy: -52.969 flat angles C4'-P-C4' energy: -62.802 flat angles P-C4'-P energy: -49.973 tors. eta vs tors. theta energy: -64.862 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -812.784098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.784098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.482037 (E_RNA) where: Base-Base interactions energy: -540.907 where: short stacking energy: -234.216 Base-Backbone interact. energy: 0.464 local terms energy: -281.039430 where: bonds (distance) C4'-P energy: -50.141 bonds (distance) P-C4' energy: -65.424 flat angles C4'-P-C4' energy: -64.657 flat angles P-C4'-P energy: -37.249 tors. eta vs tors. theta energy: -63.568 Dist. restrs. and SS energy: 8.698 (S_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: 446 Temperature: 1.300000 Total energy: -745.461975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.461975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.026307 (E_RNA) where: Base-Base interactions energy: -492.691 where: short stacking energy: -203.160 Base-Backbone interact. energy: 1.020 local terms energy: -257.355209 where: bonds (distance) C4'-P energy: -51.125 bonds (distance) P-C4' energy: -47.808 flat angles C4'-P-C4' energy: -61.462 flat angles P-C4'-P energy: -48.788 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -683.860997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.860997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.472181 (E_RNA) where: Base-Base interactions energy: -443.365 where: short stacking energy: -188.217 Base-Backbone interact. energy: -0.909 local terms energy: -245.198908 where: bonds (distance) C4'-P energy: -60.175 bonds (distance) P-C4' energy: -53.612 flat angles C4'-P-C4' energy: -51.012 flat angles P-C4'-P energy: -36.799 tors. eta vs tors. theta energy: -43.601 Dist. restrs. and SS energy: 5.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1122.541258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.541258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.659718 (E_RNA) where: Base-Base interactions energy: -769.604 where: short stacking energy: -322.823 Base-Backbone interact. energy: -1.330 local terms energy: -358.725228 where: bonds (distance) C4'-P energy: -62.344 bonds (distance) P-C4' energy: -68.681 flat angles C4'-P-C4' energy: -76.667 flat angles P-C4'-P energy: -53.729 tors. eta vs tors. theta energy: -97.304 Dist. restrs. and SS energy: 7.118 (S_DIST_RNA) chem. 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: -1114.881133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.881133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.491203 (E_RNA) where: Base-Base interactions energy: -767.848 where: short stacking energy: -308.488 Base-Backbone interact. energy: -1.150 local terms energy: -352.493275 where: bonds (distance) C4'-P energy: -61.220 bonds (distance) P-C4' energy: -71.509 flat angles C4'-P-C4' energy: -78.355 flat angles P-C4'-P energy: -49.490 tors. eta vs tors. theta energy: -91.920 Dist. restrs. and SS energy: 6.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1057.296084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.296084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.652525 (E_RNA) where: Base-Base interactions energy: -735.911 where: short stacking energy: -317.480 Base-Backbone interact. energy: -2.266 local terms energy: -326.475729 where: bonds (distance) C4'-P energy: -52.201 bonds (distance) P-C4' energy: -62.481 flat angles C4'-P-C4' energy: -68.628 flat angles P-C4'-P energy: -46.729 tors. eta vs tors. theta energy: -96.436 Dist. restrs. and SS energy: 7.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1005.665819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.665819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.906834 (E_RNA) where: Base-Base interactions energy: -690.998 where: short stacking energy: -290.916 Base-Backbone interact. energy: -0.230 local terms energy: -319.679676 where: bonds (distance) C4'-P energy: -61.473 bonds (distance) P-C4' energy: -60.527 flat angles C4'-P-C4' energy: -66.628 flat angles P-C4'-P energy: -46.878 tors. eta vs tors. theta energy: -84.174 Dist. restrs. and SS energy: 5.241 (S_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: -957.379016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.379016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.188490 (E_RNA) where: Base-Base interactions energy: -654.782 where: short stacking energy: -268.086 Base-Backbone interact. energy: -0.363 local terms energy: -304.043385 where: bonds (distance) C4'-P energy: -65.196 bonds (distance) P-C4' energy: -47.493 flat angles C4'-P-C4' energy: -66.988 flat angles P-C4'-P energy: -48.545 tors. eta vs tors. theta energy: -75.822 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -931.728555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.728555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.168342 (E_RNA) where: Base-Base interactions energy: -629.817 where: short stacking energy: -265.686 Base-Backbone interact. energy: -1.909 local terms energy: -305.442450 where: bonds (distance) C4'-P energy: -53.263 bonds (distance) P-C4' energy: -67.361 flat angles C4'-P-C4' energy: -60.274 flat angles P-C4'-P energy: -40.093 tors. eta vs tors. theta energy: -84.452 Dist. restrs. and SS energy: 5.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -872.338102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.338102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.875823 (E_RNA) where: Base-Base interactions energy: -599.465 where: short stacking energy: -243.911 Base-Backbone interact. energy: -0.984 local terms energy: -273.426290 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -61.685 flat angles C4'-P-C4' energy: -69.101 flat angles P-C4'-P energy: -41.209 tors. eta vs tors. theta energy: -58.692 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -775.278323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.278323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.673398 (E_RNA) where: Base-Base interactions energy: -506.599 where: short stacking energy: -198.413 Base-Backbone interact. energy: 0.488 local terms energy: -273.562797 where: bonds (distance) C4'-P energy: -57.399 bonds (distance) P-C4' energy: -63.444 flat angles C4'-P-C4' energy: -55.143 flat angles P-C4'-P energy: -39.426 tors. eta vs tors. theta energy: -58.151 Dist. restrs. and SS energy: 4.395 (S_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: -774.120109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.120109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.206470 (E_RNA) where: Base-Base interactions energy: -532.467 where: short stacking energy: -213.028 Base-Backbone interact. energy: -0.038 local terms energy: -242.701486 where: bonds (distance) C4'-P energy: -50.681 bonds (distance) P-C4' energy: -51.989 flat angles C4'-P-C4' energy: -54.714 flat angles P-C4'-P energy: -37.903 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -724.766612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.766612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.879484 (E_RNA) where: Base-Base interactions energy: -481.258 where: short stacking energy: -199.508 Base-Backbone interact. energy: -0.257 local terms energy: -246.364153 where: bonds (distance) C4'-P energy: -52.586 bonds (distance) P-C4' energy: -49.661 flat angles C4'-P-C4' energy: -74.275 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1133.051086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.051086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.621892 (E_RNA) where: Base-Base interactions energy: -783.420 where: short stacking energy: -328.459 Base-Backbone interact. energy: -2.671 local terms energy: -352.530827 where: bonds (distance) C4'-P energy: -72.173 bonds (distance) P-C4' energy: -62.765 flat angles C4'-P-C4' energy: -73.742 flat angles P-C4'-P energy: -47.857 tors. eta vs tors. theta energy: -95.994 Dist. restrs. and SS energy: 5.571 (S_DIST_RNA) chem. 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: -1113.974902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.974902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.629045 (E_RNA) where: Base-Base interactions energy: -779.270 where: short stacking energy: -313.987 Base-Backbone interact. energy: -1.530 local terms energy: -339.829099 where: bonds (distance) C4'-P energy: -60.440 bonds (distance) P-C4' energy: -67.457 flat angles C4'-P-C4' energy: -68.109 flat angles P-C4'-P energy: -49.330 tors. eta vs tors. theta energy: -94.494 Dist. restrs. and SS energy: 6.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1015.593455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.593455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.164659 (E_RNA) where: Base-Base interactions energy: -686.998 where: short stacking energy: -296.212 Base-Backbone interact. energy: -1.082 local terms energy: -334.085228 where: bonds (distance) C4'-P energy: -58.562 bonds (distance) P-C4' energy: -62.607 flat angles C4'-P-C4' energy: -68.054 flat angles P-C4'-P energy: -54.377 tors. eta vs tors. theta energy: -90.485 Dist. restrs. and SS energy: 6.571 (S_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: 448 Temperature: 1.050000 Total energy: -1026.270628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.270628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.675835 (E_RNA) where: Base-Base interactions energy: -700.332 where: short stacking energy: -283.664 Base-Backbone interact. energy: -0.943 local terms energy: -330.400784 where: bonds (distance) C4'-P energy: -63.783 bonds (distance) P-C4' energy: -66.945 flat angles C4'-P-C4' energy: -66.693 flat angles P-C4'-P energy: -48.875 tors. eta vs tors. theta energy: -84.105 Dist. restrs. and SS energy: 5.405 (S_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: -954.269816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.269816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.753849 (E_RNA) where: Base-Base interactions energy: -646.918 where: short stacking energy: -267.782 Base-Backbone interact. energy: -0.832 local terms energy: -308.004263 where: bonds (distance) C4'-P energy: -52.387 bonds (distance) P-C4' energy: -57.338 flat angles C4'-P-C4' energy: -66.212 flat angles P-C4'-P energy: -48.885 tors. eta vs tors. theta energy: -83.182 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -908.265633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.265633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.081329 (E_RNA) where: Base-Base interactions energy: -625.131 where: short stacking energy: -257.448 Base-Backbone interact. energy: -2.218 local terms energy: -286.732830 where: bonds (distance) C4'-P energy: -56.573 bonds (distance) P-C4' energy: -57.703 flat angles C4'-P-C4' energy: -63.009 flat angles P-C4'-P energy: -35.992 tors. eta vs tors. theta energy: -73.456 Dist. restrs. and SS energy: 5.816 (S_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: -814.877942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.877942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.668444 (E_RNA) where: Base-Base interactions energy: -560.756 where: short stacking energy: -228.477 Base-Backbone interact. energy: -1.122 local terms energy: -254.790259 where: bonds (distance) C4'-P energy: -53.741 bonds (distance) P-C4' energy: -46.498 flat angles C4'-P-C4' energy: -61.914 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -58.283 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. 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: -851.039210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.039210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.857837 (E_RNA) where: Base-Base interactions energy: -592.517 where: short stacking energy: -226.103 Base-Backbone interact. energy: -2.768 local terms energy: -257.572804 where: bonds (distance) C4'-P energy: -52.229 bonds (distance) P-C4' energy: -57.610 flat angles C4'-P-C4' energy: -52.105 flat angles P-C4'-P energy: -40.141 tors. eta vs tors. theta energy: -55.488 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -742.870594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.870594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.957657 (E_RNA) where: Base-Base interactions energy: -515.132 where: short stacking energy: -221.010 Base-Backbone interact. energy: -0.709 local terms energy: -229.116055 where: bonds (distance) C4'-P energy: -41.780 bonds (distance) P-C4' energy: -58.032 flat angles C4'-P-C4' energy: -50.568 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 2.087 (S_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: 448 Temperature: 1.350000 Total energy: -764.731702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.731702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.762083 (E_RNA) where: Base-Base interactions energy: -525.962 where: short stacking energy: -219.145 Base-Backbone interact. energy: -1.657 local terms energy: -238.143029 where: bonds (distance) C4'-P energy: -55.851 bonds (distance) P-C4' energy: -55.278 flat angles C4'-P-C4' energy: -50.208 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1112.847837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.847837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.898339 (E_RNA) where: Base-Base interactions energy: -773.662 where: short stacking energy: -323.664 Base-Backbone interact. energy: -0.459 local terms energy: -344.777123 where: bonds (distance) C4'-P energy: -61.848 bonds (distance) P-C4' energy: -66.079 flat angles C4'-P-C4' energy: -70.090 flat angles P-C4'-P energy: -48.585 tors. eta vs tors. theta energy: -98.176 Dist. restrs. and SS energy: 6.051 (S_DIST_RNA) chem. 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: -1120.146183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.146183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.875703 (E_RNA) where: Base-Base interactions energy: -792.514 where: short stacking energy: -323.403 Base-Backbone interact. energy: -1.413 local terms energy: -331.948223 where: bonds (distance) C4'-P energy: -49.967 bonds (distance) P-C4' energy: -73.668 flat angles C4'-P-C4' energy: -68.448 flat angles P-C4'-P energy: -49.910 tors. eta vs tors. theta energy: -89.955 Dist. restrs. and SS energy: 5.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1021.829563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.829563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.653849 (E_RNA) where: Base-Base interactions energy: -707.866 where: short stacking energy: -308.435 Base-Backbone interact. energy: -0.151 local terms energy: -320.636863 where: bonds (distance) C4'-P energy: -63.354 bonds (distance) P-C4' energy: -55.695 flat angles C4'-P-C4' energy: -73.136 flat angles P-C4'-P energy: -43.542 tors. eta vs tors. theta energy: -84.911 Dist. restrs. and SS energy: 6.824 (S_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: 449 Temperature: 1.050000 Total energy: -1031.901108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.901108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.417654 (E_RNA) where: Base-Base interactions energy: -712.816 where: short stacking energy: -310.035 Base-Backbone interact. energy: -1.758 local terms energy: -323.843220 where: bonds (distance) C4'-P energy: -60.518 bonds (distance) P-C4' energy: -59.468 flat angles C4'-P-C4' energy: -70.875 flat angles P-C4'-P energy: -43.502 tors. eta vs tors. theta energy: -89.481 Dist. restrs. and SS energy: 6.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -923.246650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.246650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.439987 (E_RNA) where: Base-Base interactions energy: -634.033 where: short stacking energy: -276.843 Base-Backbone interact. energy: -1.938 local terms energy: -288.469089 where: bonds (distance) C4'-P energy: -66.174 bonds (distance) P-C4' energy: -48.076 flat angles C4'-P-C4' energy: -69.165 flat angles P-C4'-P energy: -38.950 tors. eta vs tors. theta energy: -66.104 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -923.562050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.562050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.367347 (E_RNA) where: Base-Base interactions energy: -637.573 where: short stacking energy: -280.283 Base-Backbone interact. energy: -1.090 local terms energy: -291.704439 where: bonds (distance) C4'-P energy: -44.811 bonds (distance) P-C4' energy: -57.890 flat angles C4'-P-C4' energy: -65.661 flat angles P-C4'-P energy: -41.161 tors. eta vs tors. theta energy: -82.181 Dist. restrs. and SS energy: 6.805 (S_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: -811.467602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.467602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.411533 (E_RNA) where: Base-Base interactions energy: -539.762 where: short stacking energy: -228.110 Base-Backbone interact. energy: -0.697 local terms energy: -271.952984 where: bonds (distance) C4'-P energy: -52.359 bonds (distance) P-C4' energy: -52.157 flat angles C4'-P-C4' energy: -66.127 flat angles P-C4'-P energy: -45.294 tors. eta vs tors. theta energy: -56.016 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -844.929145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.929145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.894047 (E_RNA) where: Base-Base interactions energy: -583.166 where: short stacking energy: -237.622 Base-Backbone interact. energy: 1.933 local terms energy: -265.660458 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -55.518 flat angles C4'-P-C4' energy: -60.568 flat angles P-C4'-P energy: -35.667 tors. eta vs tors. theta energy: -66.454 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -753.421047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.421047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.790694 (E_RNA) where: Base-Base interactions energy: -492.751 where: short stacking energy: -217.949 Base-Backbone interact. energy: -0.804 local terms energy: -270.235601 where: bonds (distance) C4'-P energy: -45.957 bonds (distance) P-C4' energy: -62.383 flat angles C4'-P-C4' energy: -61.849 flat angles P-C4'-P energy: -43.030 tors. eta vs tors. theta energy: -57.017 Dist. restrs. and SS energy: 10.370 (S_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: 449 Temperature: 1.350000 Total energy: -768.965608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.965608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.865029 (E_RNA) where: Base-Base interactions energy: -514.694 where: short stacking energy: -218.406 Base-Backbone interact. energy: -0.979 local terms energy: -255.191615 where: bonds (distance) C4'-P energy: -51.231 bonds (distance) P-C4' energy: -59.630 flat angles C4'-P-C4' energy: -60.366 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -52.235 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. 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: -1122.788608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.788608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.183585 (E_RNA) where: Base-Base interactions energy: -779.520 where: short stacking energy: -328.664 Base-Backbone interact. energy: -3.024 local terms energy: -347.639343 where: bonds (distance) C4'-P energy: -67.321 bonds (distance) P-C4' energy: -66.225 flat angles C4'-P-C4' energy: -71.025 flat angles P-C4'-P energy: -52.014 tors. eta vs tors. theta energy: -91.053 Dist. restrs. and SS energy: 7.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1099.448250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.448250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.881376 (E_RNA) where: Base-Base interactions energy: -782.968 where: short stacking energy: -325.193 Base-Backbone interact. energy: 2.764 local terms energy: -325.677277 where: bonds (distance) C4'-P energy: -57.895 bonds (distance) P-C4' energy: -51.699 flat angles C4'-P-C4' energy: -72.792 flat angles P-C4'-P energy: -49.677 tors. eta vs tors. theta energy: -93.614 Dist. restrs. and SS energy: 6.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1025.951764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.951764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.035587 (E_RNA) where: Base-Base interactions energy: -709.052 where: short stacking energy: -315.920 Base-Backbone interact. energy: -1.521 local terms energy: -322.463084 where: bonds (distance) C4'-P energy: -57.942 bonds (distance) P-C4' energy: -66.815 flat angles C4'-P-C4' energy: -62.110 flat angles P-C4'-P energy: -46.976 tors. eta vs tors. theta energy: -88.620 Dist. restrs. and SS energy: 7.084 (S_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: 450 Temperature: 1.050000 Total energy: -1037.887207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.887207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.585077 (E_RNA) where: Base-Base interactions energy: -706.161 where: short stacking energy: -308.115 Base-Backbone interact. energy: 1.587 local terms energy: -339.011009 where: bonds (distance) C4'-P energy: -60.533 bonds (distance) P-C4' energy: -63.745 flat angles C4'-P-C4' energy: -64.047 flat angles P-C4'-P energy: -52.380 tors. eta vs tors. theta energy: -98.306 Dist. restrs. and SS energy: 5.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -960.589734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.589734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.471606 (E_RNA) where: Base-Base interactions energy: -651.266 where: short stacking energy: -269.281 Base-Backbone interact. energy: -0.871 local terms energy: -314.334433 where: bonds (distance) C4'-P energy: -62.368 bonds (distance) P-C4' energy: -55.227 flat angles C4'-P-C4' energy: -71.570 flat angles P-C4'-P energy: -49.385 tors. eta vs tors. theta energy: -75.783 Dist. restrs. and SS energy: 5.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -929.556380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.556380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.264072 (E_RNA) where: Base-Base interactions energy: -640.667 where: short stacking energy: -273.090 Base-Backbone interact. energy: -1.347 local terms energy: -289.250234 where: bonds (distance) C4'-P energy: -58.089 bonds (distance) P-C4' energy: -51.832 flat angles C4'-P-C4' energy: -62.884 flat angles P-C4'-P energy: -45.866 tors. eta vs tors. theta energy: -70.579 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -874.186305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.186305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.007204 (E_RNA) where: Base-Base interactions energy: -577.637 where: short stacking energy: -251.592 Base-Backbone interact. energy: -0.764 local terms energy: -296.606520 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -63.911 flat angles C4'-P-C4' energy: -66.691 flat angles P-C4'-P energy: -47.804 tors. eta vs tors. theta energy: -71.426 Dist. restrs. and SS energy: 0.821 (S_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: -809.517417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.517417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.974638 (E_RNA) where: Base-Base interactions energy: -546.253 where: short stacking energy: -231.112 Base-Backbone interact. energy: -0.630 local terms energy: -267.091499 where: bonds (distance) C4'-P energy: -60.409 bonds (distance) P-C4' energy: -50.815 flat angles C4'-P-C4' energy: -58.279 flat angles P-C4'-P energy: -41.335 tors. eta vs tors. theta energy: -56.253 Dist. restrs. and SS energy: 4.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -796.316509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.316509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.120394 (E_RNA) where: Base-Base interactions energy: -522.486 where: short stacking energy: -218.331 Base-Backbone interact. energy: -0.469 local terms energy: -279.165019 where: bonds (distance) C4'-P energy: -65.749 bonds (distance) P-C4' energy: -68.815 flat angles C4'-P-C4' energy: -48.324 flat angles P-C4'-P energy: -40.058 tors. eta vs tors. theta energy: -56.218 Dist. restrs. and SS energy: 5.804 (S_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: 450 Temperature: 1.350000 Total energy: -736.511247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.511247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.250262 (E_RNA) where: Base-Base interactions energy: -508.564 where: short stacking energy: -211.254 Base-Backbone interact. energy: 0.894 local terms energy: -233.580378 where: bonds (distance) C4'-P energy: -47.398 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -59.363 flat angles P-C4'-P energy: -40.358 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 4.739 (S_DIST_RNA) chem. 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: -1110.873444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.873444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.540045 (E_RNA) where: Base-Base interactions energy: -778.551 where: short stacking energy: -330.790 Base-Backbone interact. energy: -1.075 local terms energy: -336.914124 where: bonds (distance) C4'-P energy: -63.180 bonds (distance) P-C4' energy: -60.015 flat angles C4'-P-C4' energy: -62.247 flat angles P-C4'-P energy: -56.586 tors. eta vs tors. theta energy: -94.885 Dist. restrs. and SS energy: 5.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1076.468525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.468525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.951074 (E_RNA) where: Base-Base interactions energy: -744.795 where: short stacking energy: -309.083 Base-Backbone interact. energy: 2.775 local terms energy: -340.930415 where: bonds (distance) C4'-P energy: -65.938 bonds (distance) P-C4' energy: -64.259 flat angles C4'-P-C4' energy: -71.558 flat angles P-C4'-P energy: -42.297 tors. eta vs tors. theta energy: -96.878 Dist. restrs. and SS energy: 6.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1030.810383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.810383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.431154 (E_RNA) where: Base-Base interactions energy: -714.588 where: short stacking energy: -312.886 Base-Backbone interact. energy: -1.102 local terms energy: -319.741242 where: bonds (distance) C4'-P energy: -59.333 bonds (distance) P-C4' energy: -54.957 flat angles C4'-P-C4' energy: -70.381 flat angles P-C4'-P energy: -43.637 tors. eta vs tors. theta energy: -91.433 Dist. restrs. and SS energy: 4.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -975.187329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.187329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.665703 (E_RNA) where: Base-Base interactions energy: -655.139 where: short stacking energy: -268.650 Base-Backbone interact. energy: 0.923 local terms energy: -326.448822 where: bonds (distance) C4'-P energy: -66.871 bonds (distance) P-C4' energy: -68.891 flat angles C4'-P-C4' energy: -64.680 flat angles P-C4'-P energy: -44.830 tors. eta vs tors. theta energy: -81.177 Dist. restrs. and SS energy: 5.478 (S_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: 451 Temperature: 1.100000 Total energy: -994.008443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.008443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.834577 (E_RNA) where: Base-Base interactions energy: -683.052 where: short stacking energy: -288.874 Base-Backbone interact. energy: -1.534 local terms energy: -316.247688 where: bonds (distance) C4'-P energy: -57.176 bonds (distance) P-C4' energy: -58.282 flat angles C4'-P-C4' energy: -66.972 flat angles P-C4'-P energy: -48.068 tors. eta vs tors. theta energy: -85.750 Dist. restrs. and SS energy: 6.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -910.921863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.921863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.433413 (E_RNA) where: Base-Base interactions energy: -623.044 where: short stacking energy: -262.965 Base-Backbone interact. energy: -2.839 local terms energy: -286.550537 where: bonds (distance) C4'-P energy: -53.775 bonds (distance) P-C4' energy: -64.185 flat angles C4'-P-C4' energy: -58.593 flat angles P-C4'-P energy: -36.931 tors. eta vs tors. theta energy: -73.067 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -847.598446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.598446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.677394 (E_RNA) where: Base-Base interactions energy: -569.678 where: short stacking energy: -229.531 Base-Backbone interact. energy: -1.368 local terms energy: -278.631062 where: bonds (distance) C4'-P energy: -54.706 bonds (distance) P-C4' energy: -47.674 flat angles C4'-P-C4' energy: -61.871 flat angles P-C4'-P energy: -45.911 tors. eta vs tors. theta energy: -68.469 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -798.273638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.273638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.356054 (E_RNA) where: Base-Base interactions energy: -535.226 where: short stacking energy: -238.812 Base-Backbone interact. energy: -1.174 local terms energy: -264.956763 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -48.387 flat angles C4'-P-C4' energy: -59.564 flat angles P-C4'-P energy: -44.918 tors. eta vs tors. theta energy: -65.580 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -702.446644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.446644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.059305 (E_RNA) where: Base-Base interactions energy: -466.455 where: short stacking energy: -188.817 Base-Backbone interact. energy: 0.177 local terms energy: -239.781726 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -57.592 flat angles C4'-P-C4' energy: -68.366 flat angles P-C4'-P energy: -36.324 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: 3.613 (S_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: 451 Temperature: 1.350000 Total energy: -733.956734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.956734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.056971 (E_RNA) where: Base-Base interactions energy: -493.992 where: short stacking energy: -198.314 Base-Backbone interact. energy: -1.024 local terms energy: -244.041565 where: bonds (distance) C4'-P energy: -53.298 bonds (distance) P-C4' energy: -58.126 flat angles C4'-P-C4' energy: -54.754 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 5.100 (S_DIST_RNA) chem. 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: -1127.658334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.658334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.105877 (E_RNA) where: Base-Base interactions energy: -781.733 where: short stacking energy: -328.259 Base-Backbone interact. energy: 0.637 local terms energy: -352.010336 where: bonds (distance) C4'-P energy: -68.390 bonds (distance) P-C4' energy: -67.382 flat angles C4'-P-C4' energy: -74.156 flat angles P-C4'-P energy: -51.149 tors. eta vs tors. theta energy: -90.933 Dist. restrs. and SS energy: 5.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1090.182735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.182735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.530904 (E_RNA) where: Base-Base interactions energy: -751.544 where: short stacking energy: -326.431 Base-Backbone interact. energy: -1.652 local terms energy: -344.335452 where: bonds (distance) C4'-P energy: -65.080 bonds (distance) P-C4' energy: -54.721 flat angles C4'-P-C4' energy: -76.543 flat angles P-C4'-P energy: -52.355 tors. eta vs tors. theta energy: -95.635 Dist. restrs. and SS energy: 7.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1020.825279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.825279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.572749 (E_RNA) where: Base-Base interactions energy: -697.358 where: short stacking energy: -279.592 Base-Backbone interact. energy: -2.236 local terms energy: -326.978642 where: bonds (distance) C4'-P energy: -62.493 bonds (distance) P-C4' energy: -60.336 flat angles C4'-P-C4' energy: -64.261 flat angles P-C4'-P energy: -48.188 tors. eta vs tors. theta energy: -91.701 Dist. restrs. and SS energy: 5.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -952.003445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.003445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.873297 (E_RNA) where: Base-Base interactions energy: -638.311 where: short stacking energy: -298.913 Base-Backbone interact. energy: -0.271 local terms energy: -315.291319 where: bonds (distance) C4'-P energy: -63.029 bonds (distance) P-C4' energy: -68.583 flat angles C4'-P-C4' energy: -67.243 flat angles P-C4'-P energy: -35.610 tors. eta vs tors. theta energy: -80.827 Dist. restrs. and SS energy: 1.870 (S_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: 452 Temperature: 1.100000 Total energy: -996.707621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.707621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.584845 (E_RNA) where: Base-Base interactions energy: -693.234 where: short stacking energy: -298.547 Base-Backbone interact. energy: -0.524 local terms energy: -309.826915 where: bonds (distance) C4'-P energy: -53.706 bonds (distance) P-C4' energy: -60.559 flat angles C4'-P-C4' energy: -60.416 flat angles P-C4'-P energy: -47.814 tors. eta vs tors. theta energy: -87.331 Dist. restrs. and SS energy: 6.877 (S_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: 452 Temperature: 1.150000 Total energy: -919.491170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.491170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.934335 (E_RNA) where: Base-Base interactions energy: -631.262 where: short stacking energy: -267.675 Base-Backbone interact. energy: -1.244 local terms energy: -289.428235 where: bonds (distance) C4'-P energy: -55.924 bonds (distance) P-C4' energy: -47.243 flat angles C4'-P-C4' energy: -66.623 flat angles P-C4'-P energy: -45.160 tors. eta vs tors. theta energy: -74.478 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -825.461921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.461921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.197229 (E_RNA) where: Base-Base interactions energy: -567.920 where: short stacking energy: -232.760 Base-Backbone interact. energy: -1.510 local terms energy: -259.767385 where: bonds (distance) C4'-P energy: -54.115 bonds (distance) P-C4' energy: -54.011 flat angles C4'-P-C4' energy: -58.650 flat angles P-C4'-P energy: -38.584 tors. eta vs tors. theta energy: -54.408 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -846.434222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.434222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.248022 (E_RNA) where: Base-Base interactions energy: -587.945 where: short stacking energy: -246.964 Base-Backbone interact. energy: 0.072 local terms energy: -263.375667 where: bonds (distance) C4'-P energy: -54.956 bonds (distance) P-C4' energy: -48.794 flat angles C4'-P-C4' energy: -60.444 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -71.015 Dist. restrs. and SS energy: 4.814 (S_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: 452 Temperature: 1.300000 Total energy: -789.043052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.043052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.507521 (E_RNA) where: Base-Base interactions energy: -542.863 where: short stacking energy: -227.910 Base-Backbone interact. energy: 2.066 local terms energy: -248.710827 where: bonds (distance) C4'-P energy: -48.359 bonds (distance) P-C4' energy: -50.028 flat angles C4'-P-C4' energy: -57.067 flat angles P-C4'-P energy: -36.913 tors. eta vs tors. theta energy: -56.343 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -700.256515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.256515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.224090 (E_RNA) where: Base-Base interactions energy: -480.258 where: short stacking energy: -210.648 Base-Backbone interact. energy: 2.128 local terms energy: -227.094815 where: bonds (distance) C4'-P energy: -53.627 bonds (distance) P-C4' energy: -48.256 flat angles C4'-P-C4' energy: -55.745 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: 4.968 (S_DIST_RNA) chem. 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: -1124.065111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.065111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.502358 (E_RNA) where: Base-Base interactions energy: -799.502 where: short stacking energy: -314.666 Base-Backbone interact. energy: -2.240 local terms energy: -328.759987 where: bonds (distance) C4'-P energy: -65.924 bonds (distance) P-C4' energy: -54.985 flat angles C4'-P-C4' energy: -69.759 flat angles P-C4'-P energy: -51.973 tors. eta vs tors. theta energy: -86.119 Dist. restrs. and SS energy: 6.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1093.060467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.060467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.769795 (E_RNA) where: Base-Base interactions energy: -761.445 where: short stacking energy: -326.986 Base-Backbone interact. energy: 0.893 local terms energy: -339.217771 where: bonds (distance) C4'-P energy: -58.649 bonds (distance) P-C4' energy: -63.789 flat angles C4'-P-C4' energy: -70.857 flat angles P-C4'-P energy: -48.776 tors. eta vs tors. theta energy: -97.146 Dist. restrs. and SS energy: 6.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1038.375653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.375653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.628714 (E_RNA) where: Base-Base interactions energy: -712.133 where: short stacking energy: -307.953 Base-Backbone interact. energy: -0.942 local terms energy: -330.553240 where: bonds (distance) C4'-P energy: -61.310 bonds (distance) P-C4' energy: -73.838 flat angles C4'-P-C4' energy: -60.927 flat angles P-C4'-P energy: -50.323 tors. eta vs tors. theta energy: -84.156 Dist. restrs. and SS energy: 5.253 (S_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: 453 Temperature: 1.050000 Total energy: -1017.206163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.206163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.182510 (E_RNA) where: Base-Base interactions energy: -697.784 where: short stacking energy: -294.475 Base-Backbone interact. energy: -2.115 local terms energy: -324.282861 where: bonds (distance) C4'-P energy: -66.136 bonds (distance) P-C4' energy: -65.357 flat angles C4'-P-C4' energy: -65.033 flat angles P-C4'-P energy: -43.874 tors. eta vs tors. theta energy: -83.882 Dist. restrs. and SS energy: 6.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -931.114234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.114234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.799981 (E_RNA) where: Base-Base interactions energy: -630.709 where: short stacking energy: -282.357 Base-Backbone interact. energy: -0.689 local terms energy: -302.402355 where: bonds (distance) C4'-P energy: -54.907 bonds (distance) P-C4' energy: -60.239 flat angles C4'-P-C4' energy: -64.122 flat angles P-C4'-P energy: -42.237 tors. eta vs tors. theta energy: -80.897 Dist. restrs. and SS energy: 2.686 (S_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: 453 Temperature: 1.150000 Total energy: -905.281708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.281708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.879347 (E_RNA) where: Base-Base interactions energy: -625.499 where: short stacking energy: -243.659 Base-Backbone interact. energy: -0.898 local terms energy: -280.482338 where: bonds (distance) C4'-P energy: -60.022 bonds (distance) P-C4' energy: -58.697 flat angles C4'-P-C4' energy: -61.077 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -67.404 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -853.778829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.778829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.460141 (E_RNA) where: Base-Base interactions energy: -567.078 where: short stacking energy: -234.523 Base-Backbone interact. energy: -2.398 local terms energy: -287.984348 where: bonds (distance) C4'-P energy: -53.579 bonds (distance) P-C4' energy: -61.348 flat angles C4'-P-C4' energy: -66.863 flat angles P-C4'-P energy: -42.111 tors. eta vs tors. theta energy: -64.083 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -835.297156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.297156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.825967 (E_RNA) where: Base-Base interactions energy: -587.363 where: short stacking energy: -246.348 Base-Backbone interact. energy: 0.135 local terms energy: -251.598379 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -53.054 flat angles C4'-P-C4' energy: -54.778 flat angles P-C4'-P energy: -44.307 tors. eta vs tors. theta energy: -62.330 Dist. restrs. and SS energy: 3.529 (S_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: -835.593530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.593530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.425353 (E_RNA) where: Base-Base interactions energy: -550.482 where: short stacking energy: -243.577 Base-Backbone interact. energy: -0.642 local terms energy: -285.301415 where: bonds (distance) C4'-P energy: -57.396 bonds (distance) P-C4' energy: -45.023 flat angles C4'-P-C4' energy: -62.532 flat angles P-C4'-P energy: -48.244 tors. eta vs tors. theta energy: -72.106 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -726.476953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.476953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.859333 (E_RNA) where: Base-Base interactions energy: -484.214 where: short stacking energy: -211.764 Base-Backbone interact. energy: -0.293 local terms energy: -256.351622 where: bonds (distance) C4'-P energy: -49.012 bonds (distance) P-C4' energy: -55.604 flat angles C4'-P-C4' energy: -58.769 flat angles P-C4'-P energy: -47.215 tors. eta vs tors. theta energy: -45.752 Dist. restrs. and SS energy: 14.382 (S_DIST_RNA) chem. 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: -1155.251687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.251687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.507888 (E_RNA) where: Base-Base interactions energy: -816.440 where: short stacking energy: -320.208 Base-Backbone interact. energy: -1.427 local terms energy: -344.640330 where: bonds (distance) C4'-P energy: -63.360 bonds (distance) P-C4' energy: -59.164 flat angles C4'-P-C4' energy: -74.493 flat angles P-C4'-P energy: -54.814 tors. eta vs tors. theta energy: -92.810 Dist. restrs. and SS energy: 7.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1097.577429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.577429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.416523 (E_RNA) where: Base-Base interactions energy: -764.193 where: short stacking energy: -318.341 Base-Backbone interact. energy: -1.522 local terms energy: -338.702082 where: bonds (distance) C4'-P energy: -57.130 bonds (distance) P-C4' energy: -67.453 flat angles C4'-P-C4' energy: -72.212 flat angles P-C4'-P energy: -51.794 tors. eta vs tors. theta energy: -90.113 Dist. restrs. and SS energy: 6.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1053.224003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.224003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.203831 (E_RNA) where: Base-Base interactions energy: -727.633 where: short stacking energy: -321.632 Base-Backbone interact. energy: -1.933 local terms energy: -330.637332 where: bonds (distance) C4'-P energy: -57.751 bonds (distance) P-C4' energy: -66.552 flat angles C4'-P-C4' energy: -69.092 flat angles P-C4'-P energy: -47.675 tors. eta vs tors. theta energy: -89.567 Dist. restrs. and SS energy: 6.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1018.014140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.014140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.389590 (E_RNA) where: Base-Base interactions energy: -705.580 where: short stacking energy: -293.072 Base-Backbone interact. energy: -1.248 local terms energy: -316.561515 where: bonds (distance) C4'-P energy: -53.658 bonds (distance) P-C4' energy: -63.780 flat angles C4'-P-C4' energy: -63.711 flat angles P-C4'-P energy: -47.146 tors. eta vs tors. theta energy: -88.266 Dist. restrs. and SS energy: 5.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -956.537678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.537678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.270309 (E_RNA) where: Base-Base interactions energy: -639.542 where: short stacking energy: -264.549 Base-Backbone interact. energy: -1.813 local terms energy: -316.915308 where: bonds (distance) C4'-P energy: -59.731 bonds (distance) P-C4' energy: -60.840 flat angles C4'-P-C4' energy: -70.817 flat angles P-C4'-P energy: -54.375 tors. eta vs tors. theta energy: -71.152 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -895.933299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.933299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.375431 (E_RNA) where: Base-Base interactions energy: -599.948 where: short stacking energy: -260.727 Base-Backbone interact. energy: 0.821 local terms energy: -298.248629 where: bonds (distance) C4'-P energy: -53.610 bonds (distance) P-C4' energy: -64.959 flat angles C4'-P-C4' energy: -64.231 flat angles P-C4'-P energy: -45.857 tors. eta vs tors. theta energy: -69.592 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -864.528410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.528410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.875616 (E_RNA) where: Base-Base interactions energy: -593.001 where: short stacking energy: -241.815 Base-Backbone interact. energy: -0.641 local terms energy: -274.233115 where: bonds (distance) C4'-P energy: -45.741 bonds (distance) P-C4' energy: -52.854 flat angles C4'-P-C4' energy: -66.346 flat angles P-C4'-P energy: -46.202 tors. eta vs tors. theta energy: -63.091 Dist. restrs. and SS energy: 3.347 (S_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: 454 Temperature: 1.250000 Total energy: -794.105426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.105426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.975644 (E_RNA) where: Base-Base interactions energy: -543.740 where: short stacking energy: -233.635 Base-Backbone interact. energy: -0.722 local terms energy: -251.513600 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -52.292 flat angles C4'-P-C4' energy: -56.743 flat angles P-C4'-P energy: -41.124 tors. eta vs tors. theta energy: -57.975 Dist. restrs. and SS energy: 1.870 (S_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: -799.467047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.467047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.535808 (E_RNA) where: Base-Base interactions energy: -549.460 where: short stacking energy: -224.591 Base-Backbone interact. energy: 1.340 local terms energy: -253.416263 where: bonds (distance) C4'-P energy: -55.795 bonds (distance) P-C4' energy: -55.193 flat angles C4'-P-C4' energy: -54.085 flat angles P-C4'-P energy: -34.359 tors. eta vs tors. theta energy: -53.985 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -662.879871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.879871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.130914 (E_RNA) where: Base-Base interactions energy: -444.194 where: short stacking energy: -170.098 Base-Backbone interact. energy: -1.353 local terms energy: -223.583758 where: bonds (distance) C4'-P energy: -59.157 bonds (distance) P-C4' energy: -51.148 flat angles C4'-P-C4' energy: -49.026 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 6.251 (S_DIST_RNA) chem. 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: -1150.957227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.957227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.186042 (E_RNA) where: Base-Base interactions energy: -798.728 where: short stacking energy: -323.023 Base-Backbone interact. energy: -2.418 local terms energy: -356.040143 where: bonds (distance) C4'-P energy: -72.263 bonds (distance) P-C4' energy: -72.232 flat angles C4'-P-C4' energy: -69.709 flat angles P-C4'-P energy: -53.383 tors. eta vs tors. theta energy: -88.453 Dist. restrs. and SS energy: 6.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1116.351681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.351681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.257253 (E_RNA) where: Base-Base interactions energy: -785.285 where: short stacking energy: -309.027 Base-Backbone interact. energy: -1.926 local terms energy: -336.046124 where: bonds (distance) C4'-P energy: -59.764 bonds (distance) P-C4' energy: -64.315 flat angles C4'-P-C4' energy: -73.039 flat angles P-C4'-P energy: -50.968 tors. eta vs tors. theta energy: -87.959 Dist. restrs. and SS energy: 6.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1054.569996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.569996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.421213 (E_RNA) where: Base-Base interactions energy: -722.907 where: short stacking energy: -309.700 Base-Backbone interact. energy: -1.632 local terms energy: -336.882291 where: bonds (distance) C4'-P energy: -62.501 bonds (distance) P-C4' energy: -57.903 flat angles C4'-P-C4' energy: -69.077 flat angles P-C4'-P energy: -56.778 tors. eta vs tors. theta energy: -90.624 Dist. restrs. and SS energy: 6.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1002.504855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.504855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.786541 (E_RNA) where: Base-Base interactions energy: -690.169 where: short stacking energy: -284.248 Base-Backbone interact. energy: -0.764 local terms energy: -317.853735 where: bonds (distance) C4'-P energy: -58.571 bonds (distance) P-C4' energy: -55.060 flat angles C4'-P-C4' energy: -69.297 flat angles P-C4'-P energy: -52.680 tors. eta vs tors. theta energy: -82.245 Dist. restrs. and SS energy: 6.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -960.406493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.406493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.940414 (E_RNA) where: Base-Base interactions energy: -651.798 where: short stacking energy: -262.169 Base-Backbone interact. energy: -0.670 local terms energy: -309.472840 where: bonds (distance) C4'-P energy: -60.799 bonds (distance) P-C4' energy: -62.971 flat angles C4'-P-C4' energy: -64.757 flat angles P-C4'-P energy: -45.641 tors. eta vs tors. theta energy: -75.304 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -870.842085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.842085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.875942 (E_RNA) where: Base-Base interactions energy: -592.589 where: short stacking energy: -243.214 Base-Backbone interact. energy: -0.148 local terms energy: -283.139304 where: bonds (distance) C4'-P energy: -58.122 bonds (distance) P-C4' energy: -57.358 flat angles C4'-P-C4' energy: -58.880 flat angles P-C4'-P energy: -41.945 tors. eta vs tors. theta energy: -66.835 Dist. restrs. and SS energy: 5.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -831.747942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.747942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.478263 (E_RNA) where: Base-Base interactions energy: -568.020 where: short stacking energy: -255.801 Base-Backbone interact. energy: -0.556 local terms energy: -266.901878 where: bonds (distance) C4'-P energy: -50.990 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -62.704 flat angles P-C4'-P energy: -39.865 tors. eta vs tors. theta energy: -70.714 Dist. restrs. and SS energy: 3.730 (S_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: 455 Temperature: 1.250000 Total energy: -759.738435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.738435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.244241 (E_RNA) where: Base-Base interactions energy: -499.576 where: short stacking energy: -213.318 Base-Backbone interact. energy: -0.395 local terms energy: -261.272798 where: bonds (distance) C4'-P energy: -57.814 bonds (distance) P-C4' energy: -55.185 flat angles C4'-P-C4' energy: -62.760 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -54.065 Dist. restrs. and SS energy: 1.506 (S_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: 455 Temperature: 1.300000 Total energy: -745.096546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.096546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.001528 (E_RNA) where: Base-Base interactions energy: -509.206 where: short stacking energy: -209.449 Base-Backbone interact. energy: 0.353 local terms energy: -239.147965 where: bonds (distance) C4'-P energy: -46.219 bonds (distance) P-C4' energy: -44.466 flat angles C4'-P-C4' energy: -63.829 flat angles P-C4'-P energy: -39.521 tors. eta vs tors. theta energy: -45.114 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -719.271713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.271713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.088106 (E_RNA) where: Base-Base interactions energy: -492.522 where: short stacking energy: -202.993 Base-Backbone interact. energy: -1.888 local terms energy: -235.677376 where: bonds (distance) C4'-P energy: -50.873 bonds (distance) P-C4' energy: -61.497 flat angles C4'-P-C4' energy: -50.863 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -42.745 Dist. restrs. and SS energy: 10.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1126.615424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.615424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.957661 (E_RNA) where: Base-Base interactions energy: -789.152 where: short stacking energy: -329.807 Base-Backbone interact. energy: -0.834 local terms energy: -342.971458 where: bonds (distance) C4'-P energy: -58.547 bonds (distance) P-C4' energy: -58.699 flat angles C4'-P-C4' energy: -75.257 flat angles P-C4'-P energy: -52.683 tors. eta vs tors. theta energy: -97.785 Dist. restrs. and SS energy: 6.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1116.044203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.044203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.056997 (E_RNA) where: Base-Base interactions energy: -804.102 where: short stacking energy: -322.595 Base-Backbone interact. energy: -1.968 local terms energy: -316.987503 where: bonds (distance) C4'-P energy: -50.933 bonds (distance) P-C4' energy: -57.583 flat angles C4'-P-C4' energy: -68.862 flat angles P-C4'-P energy: -52.216 tors. eta vs tors. theta energy: -87.393 Dist. restrs. and SS energy: 7.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1071.133607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.133607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.072694 (E_RNA) where: Base-Base interactions energy: -733.535 where: short stacking energy: -309.885 Base-Backbone interact. energy: -0.599 local terms energy: -343.939015 where: bonds (distance) C4'-P energy: -61.949 bonds (distance) P-C4' energy: -64.683 flat angles C4'-P-C4' energy: -71.023 flat angles P-C4'-P energy: -57.176 tors. eta vs tors. theta energy: -89.108 Dist. restrs. and SS energy: 6.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -976.026667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.026667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.281258 (E_RNA) where: Base-Base interactions energy: -672.608 where: short stacking energy: -280.240 Base-Backbone interact. energy: -1.533 local terms energy: -309.140535 where: bonds (distance) C4'-P energy: -53.160 bonds (distance) P-C4' energy: -54.156 flat angles C4'-P-C4' energy: -68.984 flat angles P-C4'-P energy: -48.168 tors. eta vs tors. theta energy: -84.672 Dist. restrs. and SS energy: 7.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -934.291950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.291950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.766145 (E_RNA) where: Base-Base interactions energy: -635.438 where: short stacking energy: -284.523 Base-Backbone interact. energy: -0.803 local terms energy: -300.525561 where: bonds (distance) C4'-P energy: -63.988 bonds (distance) P-C4' energy: -53.443 flat angles C4'-P-C4' energy: -71.242 flat angles P-C4'-P energy: -39.253 tors. eta vs tors. theta energy: -72.599 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -934.386481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.386481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.344166 (E_RNA) where: Base-Base interactions energy: -621.763 where: short stacking energy: -255.182 Base-Backbone interact. energy: -0.519 local terms energy: -314.062157 where: bonds (distance) C4'-P energy: -61.501 bonds (distance) P-C4' energy: -55.502 flat angles C4'-P-C4' energy: -66.780 flat angles P-C4'-P energy: -48.859 tors. eta vs tors. theta energy: -81.421 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -799.521993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.521993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.153666 (E_RNA) where: Base-Base interactions energy: -530.442 where: short stacking energy: -218.284 Base-Backbone interact. energy: -1.401 local terms energy: -269.311098 where: bonds (distance) C4'-P energy: -52.837 bonds (distance) P-C4' energy: -54.499 flat angles C4'-P-C4' energy: -73.607 flat angles P-C4'-P energy: -31.120 tors. eta vs tors. theta energy: -57.247 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -793.176050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.176050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.644406 (E_RNA) where: Base-Base interactions energy: -513.831 where: short stacking energy: -212.640 Base-Backbone interact. energy: -1.347 local terms energy: -278.466126 where: bonds (distance) C4'-P energy: -58.667 bonds (distance) P-C4' energy: -57.963 flat angles C4'-P-C4' energy: -63.587 flat angles P-C4'-P energy: -48.357 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.468 (S_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: 456 Temperature: 1.300000 Total energy: -729.375029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.375029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.439608 (E_RNA) where: Base-Base interactions energy: -495.218 where: short stacking energy: -212.419 Base-Backbone interact. energy: -0.495 local terms energy: -240.725880 where: bonds (distance) C4'-P energy: -54.731 bonds (distance) P-C4' energy: -52.897 flat angles C4'-P-C4' energy: -44.364 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -55.093 Dist. restrs. and SS energy: 7.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -696.682409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.682409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.580711 (E_RNA) where: Base-Base interactions energy: -458.215 where: short stacking energy: -198.872 Base-Backbone interact. energy: -1.201 local terms energy: -249.165328 where: bonds (distance) C4'-P energy: -60.793 bonds (distance) P-C4' energy: -59.045 flat angles C4'-P-C4' energy: -51.860 flat angles P-C4'-P energy: -38.722 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 11.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1139.701452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.701452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.048956 (E_RNA) where: Base-Base interactions energy: -815.327 where: short stacking energy: -324.161 Base-Backbone interact. energy: -0.739 local terms energy: -328.982846 where: bonds (distance) C4'-P energy: -59.777 bonds (distance) P-C4' energy: -63.051 flat angles C4'-P-C4' energy: -64.110 flat angles P-C4'-P energy: -49.849 tors. eta vs tors. theta energy: -92.196 Dist. restrs. and SS energy: 5.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1123.458367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.458367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.646383 (E_RNA) where: Base-Base interactions energy: -804.910 where: short stacking energy: -321.056 Base-Backbone interact. energy: -1.826 local terms energy: -322.910647 where: bonds (distance) C4'-P energy: -54.684 bonds (distance) P-C4' energy: -63.144 flat angles C4'-P-C4' energy: -71.015 flat angles P-C4'-P energy: -42.897 tors. eta vs tors. theta energy: -91.171 Dist. restrs. and SS energy: 6.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1054.783280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.783280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.321209 (E_RNA) where: Base-Base interactions energy: -729.436 where: short stacking energy: -309.101 Base-Backbone interact. energy: -0.147 local terms energy: -332.738565 where: bonds (distance) C4'-P energy: -57.650 bonds (distance) P-C4' energy: -60.269 flat angles C4'-P-C4' energy: -79.058 flat angles P-C4'-P energy: -38.828 tors. eta vs tors. theta energy: -96.933 Dist. restrs. and SS energy: 7.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1004.051055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.051055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.298510 (E_RNA) where: Base-Base interactions energy: -676.555 where: short stacking energy: -298.170 Base-Backbone interact. energy: -0.511 local terms energy: -329.232514 where: bonds (distance) C4'-P energy: -57.553 bonds (distance) P-C4' energy: -58.346 flat angles C4'-P-C4' energy: -71.448 flat angles P-C4'-P energy: -48.351 tors. eta vs tors. theta energy: -93.535 Dist. restrs. and SS energy: 2.247 (S_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: 457 Temperature: 1.100000 Total energy: -960.336337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.336337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.035805 (E_RNA) where: Base-Base interactions energy: -662.665 where: short stacking energy: -271.994 Base-Backbone interact. energy: -1.138 local terms energy: -302.232561 where: bonds (distance) C4'-P energy: -62.434 bonds (distance) P-C4' energy: -58.021 flat angles C4'-P-C4' energy: -65.929 flat angles P-C4'-P energy: -45.281 tors. eta vs tors. theta energy: -70.568 Dist. restrs. and SS energy: 5.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -939.405351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.405351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.622144 (E_RNA) where: Base-Base interactions energy: -631.613 where: short stacking energy: -255.353 Base-Backbone interact. energy: -2.348 local terms energy: -306.661238 where: bonds (distance) C4'-P energy: -63.021 bonds (distance) P-C4' energy: -62.373 flat angles C4'-P-C4' energy: -62.586 flat angles P-C4'-P energy: -45.779 tors. eta vs tors. theta energy: -72.903 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -831.630724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.630724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.191057 (E_RNA) where: Base-Base interactions energy: -559.006 where: short stacking energy: -253.052 Base-Backbone interact. energy: -0.914 local terms energy: -272.270699 where: bonds (distance) C4'-P energy: -48.421 bonds (distance) P-C4' energy: -64.631 flat angles C4'-P-C4' energy: -69.122 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -58.932 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -783.605262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.605262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.419493 (E_RNA) where: Base-Base interactions energy: -514.911 where: short stacking energy: -207.741 Base-Backbone interact. energy: -1.026 local terms energy: -269.482921 where: bonds (distance) C4'-P energy: -57.763 bonds (distance) P-C4' energy: -61.023 flat angles C4'-P-C4' energy: -56.644 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -61.357 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. 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: -773.240233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.240233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.475798 (E_RNA) where: Base-Base interactions energy: -522.115 where: short stacking energy: -216.225 Base-Backbone interact. energy: -1.457 local terms energy: -252.903434 where: bonds (distance) C4'-P energy: -49.305 bonds (distance) P-C4' energy: -54.491 flat angles C4'-P-C4' energy: -56.778 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -59.665 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -695.506362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.506362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.269226 (E_RNA) where: Base-Base interactions energy: -461.493 where: short stacking energy: -187.479 Base-Backbone interact. energy: -0.712 local terms energy: -235.064295 where: bonds (distance) C4'-P energy: -47.972 bonds (distance) P-C4' energy: -49.690 flat angles C4'-P-C4' energy: -59.647 flat angles P-C4'-P energy: -33.541 tors. eta vs tors. theta energy: -44.214 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1130.094941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.094941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.122267 (E_RNA) where: Base-Base interactions energy: -787.653 where: short stacking energy: -325.208 Base-Backbone interact. energy: -0.669 local terms energy: -346.800245 where: bonds (distance) C4'-P energy: -67.957 bonds (distance) P-C4' energy: -62.467 flat angles C4'-P-C4' energy: -67.961 flat angles P-C4'-P energy: -53.113 tors. eta vs tors. theta energy: -95.303 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. 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: -1123.248541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.248541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.652974 (E_RNA) where: Base-Base interactions energy: -790.525 where: short stacking energy: -319.972 Base-Backbone interact. energy: -2.564 local terms energy: -336.563889 where: bonds (distance) C4'-P energy: -67.711 bonds (distance) P-C4' energy: -58.721 flat angles C4'-P-C4' energy: -70.134 flat angles P-C4'-P energy: -47.523 tors. eta vs tors. theta energy: -92.475 Dist. restrs. and SS energy: 6.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1053.661000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.661000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.023340 (E_RNA) where: Base-Base interactions energy: -727.715 where: short stacking energy: -319.029 Base-Backbone interact. energy: -0.689 local terms energy: -331.618963 where: bonds (distance) C4'-P energy: -58.628 bonds (distance) P-C4' energy: -50.048 flat angles C4'-P-C4' energy: -74.583 flat angles P-C4'-P energy: -53.469 tors. eta vs tors. theta energy: -94.892 Dist. restrs. and SS energy: 6.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -976.429694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.429694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.036444 (E_RNA) where: Base-Base interactions energy: -673.400 where: short stacking energy: -299.496 Base-Backbone interact. energy: -0.794 local terms energy: -304.842620 where: bonds (distance) C4'-P energy: -50.564 bonds (distance) P-C4' energy: -61.281 flat angles C4'-P-C4' energy: -66.953 flat angles P-C4'-P energy: -47.606 tors. eta vs tors. theta energy: -78.439 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -956.517984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.517984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.427039 (E_RNA) where: Base-Base interactions energy: -650.885 where: short stacking energy: -276.947 Base-Backbone interact. energy: -0.735 local terms energy: -306.807362 where: bonds (distance) C4'-P energy: -48.871 bonds (distance) P-C4' energy: -58.512 flat angles C4'-P-C4' energy: -74.785 flat angles P-C4'-P energy: -40.967 tors. eta vs tors. theta energy: -83.672 Dist. restrs. and SS energy: 1.909 (S_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: 458 Temperature: 1.150000 Total energy: -911.557777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.557777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.416573 (E_RNA) where: Base-Base interactions energy: -622.657 where: short stacking energy: -265.151 Base-Backbone interact. energy: 3.559 local terms energy: -297.318377 where: bonds (distance) C4'-P energy: -54.897 bonds (distance) P-C4' energy: -54.463 flat angles C4'-P-C4' energy: -68.177 flat angles P-C4'-P energy: -41.010 tors. eta vs tors. theta energy: -78.772 Dist. restrs. and SS energy: 4.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -856.769149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.769149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.150396 (E_RNA) where: Base-Base interactions energy: -575.215 where: short stacking energy: -259.556 Base-Backbone interact. energy: -0.781 local terms energy: -281.154694 where: bonds (distance) C4'-P energy: -61.449 bonds (distance) P-C4' energy: -50.454 flat angles C4'-P-C4' energy: -58.968 flat angles P-C4'-P energy: -42.386 tors. eta vs tors. theta energy: -67.898 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -766.062511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.062511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.315977 (E_RNA) where: Base-Base interactions energy: -524.970 where: short stacking energy: -223.828 Base-Backbone interact. energy: -2.263 local terms energy: -243.082502 where: bonds (distance) C4'-P energy: -55.545 bonds (distance) P-C4' energy: -62.161 flat angles C4'-P-C4' energy: -41.920 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -52.874 Dist. restrs. and SS energy: 4.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -748.942295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.942295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.418550 (E_RNA) where: Base-Base interactions energy: -526.815 where: short stacking energy: -206.181 Base-Backbone interact. energy: -3.283 local terms energy: -226.320047 where: bonds (distance) C4'-P energy: -42.036 bonds (distance) P-C4' energy: -45.521 flat angles C4'-P-C4' energy: -60.629 flat angles P-C4'-P energy: -35.852 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: 7.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -796.479952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.479952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.396148 (E_RNA) where: Base-Base interactions energy: -534.440 where: short stacking energy: -217.165 Base-Backbone interact. energy: 0.135 local terms energy: -264.090526 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -55.261 flat angles C4'-P-C4' energy: -63.463 flat angles P-C4'-P energy: -35.763 tors. eta vs tors. theta energy: -61.991 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1148.372515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.372515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.492836 (E_RNA) where: Base-Base interactions energy: -801.836 where: short stacking energy: -320.758 Base-Backbone interact. energy: -0.619 local terms energy: -352.037610 where: bonds (distance) C4'-P energy: -59.685 bonds (distance) P-C4' energy: -67.467 flat angles C4'-P-C4' energy: -76.485 flat angles P-C4'-P energy: -55.839 tors. eta vs tors. theta energy: -92.562 Dist. restrs. and SS energy: 6.120 (S_DIST_RNA) chem. 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: -1117.172264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.172264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.146915 (E_RNA) where: Base-Base interactions energy: -787.778 where: short stacking energy: -322.999 Base-Backbone interact. energy: -1.933 local terms energy: -334.434979 where: bonds (distance) C4'-P energy: -64.908 bonds (distance) P-C4' energy: -60.507 flat angles C4'-P-C4' energy: -67.461 flat angles P-C4'-P energy: -48.446 tors. eta vs tors. theta energy: -93.113 Dist. restrs. and SS energy: 6.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1057.604000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.604000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.110823 (E_RNA) where: Base-Base interactions energy: -744.220 where: short stacking energy: -312.181 Base-Backbone interact. energy: -1.474 local terms energy: -318.417008 where: bonds (distance) C4'-P energy: -52.987 bonds (distance) P-C4' energy: -62.878 flat angles C4'-P-C4' energy: -68.094 flat angles P-C4'-P energy: -45.905 tors. eta vs tors. theta energy: -88.553 Dist. restrs. and SS energy: 6.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -960.905882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.905882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.016430 (E_RNA) where: Base-Base interactions energy: -652.847 where: short stacking energy: -267.689 Base-Backbone interact. energy: -0.629 local terms energy: -308.541344 where: bonds (distance) C4'-P energy: -61.333 bonds (distance) P-C4' energy: -59.212 flat angles C4'-P-C4' energy: -60.857 flat angles P-C4'-P energy: -46.946 tors. eta vs tors. theta energy: -80.193 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -938.532873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.532873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.599534 (E_RNA) where: Base-Base interactions energy: -630.853 where: short stacking energy: -268.210 Base-Backbone interact. energy: -0.748 local terms energy: -308.998166 where: bonds (distance) C4'-P energy: -57.123 bonds (distance) P-C4' energy: -71.464 flat angles C4'-P-C4' energy: -58.554 flat angles P-C4'-P energy: -40.510 tors. eta vs tors. theta energy: -81.347 Dist. restrs. and SS energy: 2.067 (S_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: -949.590895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.590895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.115636 (E_RNA) where: Base-Base interactions energy: -633.119 where: short stacking energy: -272.468 Base-Backbone interact. energy: -2.005 local terms energy: -320.991630 where: bonds (distance) C4'-P energy: -63.254 bonds (distance) P-C4' energy: -59.669 flat angles C4'-P-C4' energy: -68.775 flat angles P-C4'-P energy: -44.042 tors. eta vs tors. theta energy: -85.251 Dist. restrs. and SS energy: 6.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -867.922107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.922107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.036922 (E_RNA) where: Base-Base interactions energy: -589.459 where: short stacking energy: -238.224 Base-Backbone interact. energy: -0.818 local terms energy: -278.759661 where: bonds (distance) C4'-P energy: -55.660 bonds (distance) P-C4' energy: -61.488 flat angles C4'-P-C4' energy: -58.993 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -66.818 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -800.714700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.714700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.541472 (E_RNA) where: Base-Base interactions energy: -544.275 where: short stacking energy: -248.281 Base-Backbone interact. energy: -2.254 local terms energy: -257.012569 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -54.013 flat angles C4'-P-C4' energy: -64.606 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -62.616 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -695.916180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.916180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.456352 (E_RNA) where: Base-Base interactions energy: -472.606 where: short stacking energy: -192.282 Base-Backbone interact. energy: 1.206 local terms energy: -229.056643 where: bonds (distance) C4'-P energy: -55.691 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -55.843 flat angles P-C4'-P energy: -36.008 tors. eta vs tors. theta energy: -42.338 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -772.419514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.419514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.745695 (E_RNA) where: Base-Base interactions energy: -526.289 where: short stacking energy: -228.186 Base-Backbone interact. energy: 1.651 local terms energy: -249.108313 where: bonds (distance) C4'-P energy: -60.580 bonds (distance) P-C4' energy: -51.097 flat angles C4'-P-C4' energy: -50.886 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -59.368 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1166.381132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.381132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.566528 (E_RNA) where: Base-Base interactions energy: -820.897 where: short stacking energy: -335.574 Base-Backbone interact. energy: -0.088 local terms energy: -351.581271 where: bonds (distance) C4'-P energy: -68.827 bonds (distance) P-C4' energy: -61.677 flat angles C4'-P-C4' energy: -72.345 flat angles P-C4'-P energy: -51.308 tors. eta vs tors. theta energy: -97.425 Dist. restrs. and SS energy: 6.185 (S_DIST_RNA) chem. 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: -1122.586644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.586644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.379807 (E_RNA) where: Base-Base interactions energy: -800.251 where: short stacking energy: -303.273 Base-Backbone interact. energy: -0.131 local terms energy: -327.998179 where: bonds (distance) C4'-P energy: -69.741 bonds (distance) P-C4' energy: -58.448 flat angles C4'-P-C4' energy: -69.501 flat angles P-C4'-P energy: -51.659 tors. eta vs tors. theta energy: -78.650 Dist. restrs. and SS energy: 5.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1063.056680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.056680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.662623 (E_RNA) where: Base-Base interactions energy: -731.948 where: short stacking energy: -325.130 Base-Backbone interact. energy: -0.429 local terms energy: -336.285796 where: bonds (distance) C4'-P energy: -56.763 bonds (distance) P-C4' energy: -60.400 flat angles C4'-P-C4' energy: -73.870 flat angles P-C4'-P energy: -44.378 tors. eta vs tors. theta energy: -100.874 Dist. restrs. and SS energy: 5.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -955.777893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.777893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.278988 (E_RNA) where: Base-Base interactions energy: -661.409 where: short stacking energy: -291.765 Base-Backbone interact. energy: -0.289 local terms energy: -295.580524 where: bonds (distance) C4'-P energy: -54.203 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -65.960 flat angles P-C4'-P energy: -56.019 tors. eta vs tors. theta energy: -82.784 Dist. restrs. and SS energy: 1.501 (S_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: 460 Temperature: 1.100000 Total energy: -965.804034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.804034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.317868 (E_RNA) where: Base-Base interactions energy: -684.691 where: short stacking energy: -270.938 Base-Backbone interact. energy: -0.926 local terms energy: -286.700404 where: bonds (distance) C4'-P energy: -61.972 bonds (distance) P-C4' energy: -52.239 flat angles C4'-P-C4' energy: -60.122 flat angles P-C4'-P energy: -37.699 tors. eta vs tors. theta energy: -74.667 Dist. restrs. and SS energy: 6.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -917.209034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.209034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.030102 (E_RNA) where: Base-Base interactions energy: -628.363 where: short stacking energy: -268.031 Base-Backbone interact. energy: -2.780 local terms energy: -287.887494 where: bonds (distance) C4'-P energy: -59.986 bonds (distance) P-C4' energy: -59.665 flat angles C4'-P-C4' energy: -64.974 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -68.554 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -856.125419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.125419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.166048 (E_RNA) where: Base-Base interactions energy: -565.588 where: short stacking energy: -241.536 Base-Backbone interact. energy: -2.272 local terms energy: -289.305673 where: bonds (distance) C4'-P energy: -61.767 bonds (distance) P-C4' energy: -54.572 flat angles C4'-P-C4' energy: -64.680 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -73.585 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. 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: -798.162601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.162601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.326027 (E_RNA) where: Base-Base interactions energy: -553.653 where: short stacking energy: -251.659 Base-Backbone interact. energy: 2.373 local terms energy: -249.046262 where: bonds (distance) C4'-P energy: -50.307 bonds (distance) P-C4' energy: -50.777 flat angles C4'-P-C4' energy: -56.633 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -62.280 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -809.968901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.968901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.299464 (E_RNA) where: Base-Base interactions energy: -553.873 where: short stacking energy: -230.343 Base-Backbone interact. energy: -0.747 local terms energy: -257.679210 where: bonds (distance) C4'-P energy: -50.916 bonds (distance) P-C4' energy: -56.711 flat angles C4'-P-C4' energy: -55.998 flat angles P-C4'-P energy: -32.126 tors. eta vs tors. theta energy: -61.929 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -670.890968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.890968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.156586 (E_RNA) where: Base-Base interactions energy: -459.148 where: short stacking energy: -201.880 Base-Backbone interact. energy: -1.395 local terms energy: -213.613285 where: bonds (distance) C4'-P energy: -47.865 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -46.684 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -45.209 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1134.149562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.149562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.665922 (E_RNA) where: Base-Base interactions energy: -789.449 where: short stacking energy: -326.658 Base-Backbone interact. energy: 0.414 local terms energy: -351.630711 where: bonds (distance) C4'-P energy: -57.526 bonds (distance) P-C4' energy: -67.851 flat angles C4'-P-C4' energy: -77.602 flat angles P-C4'-P energy: -51.601 tors. eta vs tors. theta energy: -97.050 Dist. restrs. and SS energy: 6.516 (S_DIST_RNA) chem. 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: -1130.569517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.569517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.946822 (E_RNA) where: Base-Base interactions energy: -800.278 where: short stacking energy: -323.251 Base-Backbone interact. energy: -0.469 local terms energy: -335.199350 where: bonds (distance) C4'-P energy: -60.011 bonds (distance) P-C4' energy: -64.141 flat angles C4'-P-C4' energy: -70.599 flat angles P-C4'-P energy: -57.000 tors. eta vs tors. theta energy: -83.449 Dist. restrs. and SS energy: 5.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1065.883478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.883478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.707142 (E_RNA) where: Base-Base interactions energy: -726.615 where: short stacking energy: -318.144 Base-Backbone interact. energy: 0.883 local terms energy: -346.975166 where: bonds (distance) C4'-P energy: -71.239 bonds (distance) P-C4' energy: -59.400 flat angles C4'-P-C4' energy: -76.225 flat angles P-C4'-P energy: -46.666 tors. eta vs tors. theta energy: -93.445 Dist. restrs. and SS energy: 6.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1007.600905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.600905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.696543 (E_RNA) where: Base-Base interactions energy: -701.207 where: short stacking energy: -286.139 Base-Backbone interact. energy: -0.798 local terms energy: -312.691850 where: bonds (distance) C4'-P energy: -58.136 bonds (distance) P-C4' energy: -65.168 flat angles C4'-P-C4' energy: -66.307 flat angles P-C4'-P energy: -47.582 tors. eta vs tors. theta energy: -75.499 Dist. restrs. and SS energy: 7.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -944.590327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.590327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.222752 (E_RNA) where: Base-Base interactions energy: -656.837 where: short stacking energy: -298.449 Base-Backbone interact. energy: -0.244 local terms energy: -290.141141 where: bonds (distance) C4'-P energy: -52.109 bonds (distance) P-C4' energy: -56.562 flat angles C4'-P-C4' energy: -65.514 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -81.612 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -924.213002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.213002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.213873 (E_RNA) where: Base-Base interactions energy: -637.110 where: short stacking energy: -277.365 Base-Backbone interact. energy: 1.563 local terms energy: -293.666428 where: bonds (distance) C4'-P energy: -64.336 bonds (distance) P-C4' energy: -41.477 flat angles C4'-P-C4' energy: -69.781 flat angles P-C4'-P energy: -43.564 tors. eta vs tors. theta energy: -74.509 Dist. restrs. and SS energy: 5.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -907.240887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.240887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.416461 (E_RNA) where: Base-Base interactions energy: -593.097 where: short stacking energy: -240.789 Base-Backbone interact. energy: -0.453 local terms energy: -313.866757 where: bonds (distance) C4'-P energy: -63.115 bonds (distance) P-C4' energy: -65.149 flat angles C4'-P-C4' energy: -69.072 flat angles P-C4'-P energy: -41.602 tors. eta vs tors. theta energy: -74.929 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -789.890807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.890807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.970438 (E_RNA) where: Base-Base interactions energy: -554.140 where: short stacking energy: -216.628 Base-Backbone interact. energy: -0.639 local terms energy: -236.191437 where: bonds (distance) C4'-P energy: -43.390 bonds (distance) P-C4' energy: -60.378 flat angles C4'-P-C4' energy: -53.597 flat angles P-C4'-P energy: -31.613 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 1.080 (S_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: 461 Temperature: 1.300000 Total energy: -751.925353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.925353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.704931 (E_RNA) where: Base-Base interactions energy: -501.033 where: short stacking energy: -220.543 Base-Backbone interact. energy: 0.766 local terms energy: -265.437930 where: bonds (distance) C4'-P energy: -52.800 bonds (distance) P-C4' energy: -54.912 flat angles C4'-P-C4' energy: -55.428 flat angles P-C4'-P energy: -41.095 tors. eta vs tors. theta energy: -61.202 Dist. restrs. and SS energy: 13.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -717.153030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.153030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.760430 (E_RNA) where: Base-Base interactions energy: -480.517 where: short stacking energy: -203.731 Base-Backbone interact. energy: -1.873 local terms energy: -238.370960 where: bonds (distance) C4'-P energy: -49.682 bonds (distance) P-C4' energy: -54.933 flat angles C4'-P-C4' energy: -61.769 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. 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: -1142.937915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.937915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.466668 (E_RNA) where: Base-Base interactions energy: -818.059 where: short stacking energy: -311.808 Base-Backbone interact. energy: -1.226 local terms energy: -330.180859 where: bonds (distance) C4'-P energy: -63.037 bonds (distance) P-C4' energy: -66.263 flat angles C4'-P-C4' energy: -71.114 flat angles P-C4'-P energy: -46.474 tors. eta vs tors. theta energy: -83.293 Dist. restrs. and SS energy: 6.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1117.728373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.728373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.519412 (E_RNA) where: Base-Base interactions energy: -786.804 where: short stacking energy: -330.002 Base-Backbone interact. energy: 0.655 local terms energy: -338.369910 where: bonds (distance) C4'-P energy: -61.888 bonds (distance) P-C4' energy: -52.136 flat angles C4'-P-C4' energy: -73.306 flat angles P-C4'-P energy: -57.919 tors. eta vs tors. theta energy: -93.121 Dist. restrs. and SS energy: 6.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1034.244430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.244430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.789464 (E_RNA) where: Base-Base interactions energy: -712.742 where: short stacking energy: -312.397 Base-Backbone interact. energy: -0.653 local terms energy: -328.394443 where: bonds (distance) C4'-P energy: -57.153 bonds (distance) P-C4' energy: -63.707 flat angles C4'-P-C4' energy: -72.619 flat angles P-C4'-P energy: -46.139 tors. eta vs tors. theta energy: -88.777 Dist. restrs. and SS energy: 7.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1018.796793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.796793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.392026 (E_RNA) where: Base-Base interactions energy: -699.815 where: short stacking energy: -280.799 Base-Backbone interact. energy: -1.270 local terms energy: -325.306672 where: bonds (distance) C4'-P energy: -59.361 bonds (distance) P-C4' energy: -63.634 flat angles C4'-P-C4' energy: -71.420 flat angles P-C4'-P energy: -52.635 tors. eta vs tors. theta energy: -78.256 Dist. restrs. and SS energy: 7.595 (S_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: 462 Temperature: 1.100000 Total energy: -940.198465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.198465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.504488 (E_RNA) where: Base-Base interactions energy: -631.810 where: short stacking energy: -268.796 Base-Backbone interact. energy: -1.373 local terms energy: -312.321027 where: bonds (distance) C4'-P energy: -61.730 bonds (distance) P-C4' energy: -60.602 flat angles C4'-P-C4' energy: -64.602 flat angles P-C4'-P energy: -51.253 tors. eta vs tors. theta energy: -74.134 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -926.500925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.500925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.478140 (E_RNA) where: Base-Base interactions energy: -622.388 where: short stacking energy: -255.616 Base-Backbone interact. energy: -1.343 local terms energy: -304.746815 where: bonds (distance) C4'-P energy: -59.554 bonds (distance) P-C4' energy: -61.027 flat angles C4'-P-C4' energy: -64.238 flat angles P-C4'-P energy: -45.206 tors. eta vs tors. theta energy: -74.722 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -847.965557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.965557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.108018 (E_RNA) where: Base-Base interactions energy: -570.700 where: short stacking energy: -229.461 Base-Backbone interact. energy: -1.024 local terms energy: -278.384125 where: bonds (distance) C4'-P energy: -61.797 bonds (distance) P-C4' energy: -51.387 flat angles C4'-P-C4' energy: -63.033 flat angles P-C4'-P energy: -44.357 tors. eta vs tors. theta energy: -57.810 Dist. restrs. and SS energy: 2.142 (S_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: 462 Temperature: 1.250000 Total energy: -830.343731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.343731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.954063 (E_RNA) where: Base-Base interactions energy: -564.516 where: short stacking energy: -236.260 Base-Backbone interact. energy: -0.018 local terms energy: -266.419841 where: bonds (distance) C4'-P energy: -59.754 bonds (distance) P-C4' energy: -51.821 flat angles C4'-P-C4' energy: -66.052 flat angles P-C4'-P energy: -40.081 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.610 (S_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: 462 Temperature: 1.300000 Total energy: -720.607424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.607424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.355984 (E_RNA) where: Base-Base interactions energy: -486.635 where: short stacking energy: -192.800 Base-Backbone interact. energy: 4.547 local terms energy: -246.267323 where: bonds (distance) C4'-P energy: -51.573 bonds (distance) P-C4' energy: -49.534 flat angles C4'-P-C4' energy: -64.641 flat angles P-C4'-P energy: -37.625 tors. eta vs tors. theta energy: -42.894 Dist. restrs. and SS energy: 7.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -712.308746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.308746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.370091 (E_RNA) where: Base-Base interactions energy: -499.392 where: short stacking energy: -213.976 Base-Backbone interact. energy: -0.604 local terms energy: -220.374044 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -58.077 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 8.061 (S_DIST_RNA) chem. 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: -1121.043888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.043888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.605515 (E_RNA) where: Base-Base interactions energy: -781.906 where: short stacking energy: -307.678 Base-Backbone interact. energy: -2.052 local terms energy: -343.646888 where: bonds (distance) C4'-P energy: -68.198 bonds (distance) P-C4' energy: -64.252 flat angles C4'-P-C4' energy: -74.239 flat angles P-C4'-P energy: -52.446 tors. eta vs tors. theta energy: -84.512 Dist. restrs. and SS energy: 6.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1119.590910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.590910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.366523 (E_RNA) where: Base-Base interactions energy: -778.944 where: short stacking energy: -325.060 Base-Backbone interact. energy: -0.644 local terms energy: -346.778799 where: bonds (distance) C4'-P energy: -63.217 bonds (distance) P-C4' energy: -65.863 flat angles C4'-P-C4' energy: -70.394 flat angles P-C4'-P energy: -49.336 tors. eta vs tors. theta energy: -97.969 Dist. restrs. and SS energy: 6.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1045.008467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.008467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.224983 (E_RNA) where: Base-Base interactions energy: -722.013 where: short stacking energy: -315.349 Base-Backbone interact. energy: -0.689 local terms energy: -330.522077 where: bonds (distance) C4'-P energy: -59.159 bonds (distance) P-C4' energy: -56.951 flat angles C4'-P-C4' energy: -73.143 flat angles P-C4'-P energy: -45.668 tors. eta vs tors. theta energy: -95.600 Dist. restrs. and SS energy: 8.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -984.568137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.568137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.654916 (E_RNA) where: Base-Base interactions energy: -683.500 where: short stacking energy: -291.568 Base-Backbone interact. energy: -1.087 local terms energy: -306.067690 where: bonds (distance) C4'-P energy: -47.518 bonds (distance) P-C4' energy: -64.427 flat angles C4'-P-C4' energy: -65.429 flat angles P-C4'-P energy: -44.960 tors. eta vs tors. theta energy: -83.733 Dist. restrs. and SS energy: 6.087 (S_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: 463 Temperature: 1.100000 Total energy: -951.404216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.404216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.483339 (E_RNA) where: Base-Base interactions energy: -664.858 where: short stacking energy: -280.499 Base-Backbone interact. energy: 1.480 local terms energy: -294.105797 where: bonds (distance) C4'-P energy: -56.068 bonds (distance) P-C4' energy: -60.734 flat angles C4'-P-C4' energy: -58.919 flat angles P-C4'-P energy: -44.397 tors. eta vs tors. theta energy: -73.988 Dist. restrs. and SS energy: 6.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -946.273855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.273855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.139944 (E_RNA) where: Base-Base interactions energy: -642.803 where: short stacking energy: -285.987 Base-Backbone interact. energy: 0.151 local terms energy: -311.488079 where: bonds (distance) C4'-P energy: -63.143 bonds (distance) P-C4' energy: -60.251 flat angles C4'-P-C4' energy: -67.160 flat angles P-C4'-P energy: -38.605 tors. eta vs tors. theta energy: -82.330 Dist. restrs. and SS energy: 7.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -841.774063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.774063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.815064 (E_RNA) where: Base-Base interactions energy: -583.314 where: short stacking energy: -237.115 Base-Backbone interact. energy: 1.290 local terms energy: -262.791486 where: bonds (distance) C4'-P energy: -63.992 bonds (distance) P-C4' energy: -52.434 flat angles C4'-P-C4' energy: -62.041 flat angles P-C4'-P energy: -36.552 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -788.164822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.164822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.307254 (E_RNA) where: Base-Base interactions energy: -540.172 where: short stacking energy: -243.063 Base-Backbone interact. energy: 0.908 local terms energy: -255.043733 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -61.188 flat angles C4'-P-C4' energy: -51.432 flat angles P-C4'-P energy: -45.992 tors. eta vs tors. theta energy: -57.535 Dist. restrs. and SS energy: 6.142 (S_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: 463 Temperature: 1.300000 Total energy: -775.778081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.778081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.545735 (E_RNA) where: Base-Base interactions energy: -539.267 where: short stacking energy: -223.751 Base-Backbone interact. energy: 2.909 local terms energy: -240.187689 where: bonds (distance) C4'-P energy: -53.640 bonds (distance) P-C4' energy: -35.260 flat angles C4'-P-C4' energy: -63.080 flat angles P-C4'-P energy: -31.277 tors. eta vs tors. theta energy: -56.931 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -750.499271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.499271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.204755 (E_RNA) where: Base-Base interactions energy: -517.412 where: short stacking energy: -214.118 Base-Backbone interact. energy: 0.217 local terms energy: -235.010132 where: bonds (distance) C4'-P energy: -47.324 bonds (distance) P-C4' energy: -56.593 flat angles C4'-P-C4' energy: -56.896 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1151.773450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.773450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.761854 (E_RNA) where: Base-Base interactions energy: -808.873 where: short stacking energy: -340.804 Base-Backbone interact. energy: -1.048 local terms energy: -348.841473 where: bonds (distance) C4'-P energy: -66.352 bonds (distance) P-C4' energy: -53.842 flat angles C4'-P-C4' energy: -71.625 flat angles P-C4'-P energy: -57.120 tors. eta vs tors. theta energy: -99.901 Dist. restrs. and SS energy: 6.988 (S_DIST_RNA) chem. 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: -1130.606348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.606348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.087263 (E_RNA) where: Base-Base interactions energy: -806.784 where: short stacking energy: -326.124 Base-Backbone interact. energy: -1.429 local terms energy: -329.874111 where: bonds (distance) C4'-P energy: -52.270 bonds (distance) P-C4' energy: -62.753 flat angles C4'-P-C4' energy: -74.255 flat angles P-C4'-P energy: -48.036 tors. eta vs tors. theta energy: -92.561 Dist. restrs. and SS energy: 7.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1045.241753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.241753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.351927 (E_RNA) where: Base-Base interactions energy: -728.687 where: short stacking energy: -308.995 Base-Backbone interact. energy: -0.494 local terms energy: -324.170246 where: bonds (distance) C4'-P energy: -56.619 bonds (distance) P-C4' energy: -55.782 flat angles C4'-P-C4' energy: -69.818 flat angles P-C4'-P energy: -43.820 tors. eta vs tors. theta energy: -98.131 Dist. restrs. and SS energy: 8.110 (S_DIST_RNA) chem. 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: -979.731338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.731338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.577097 (E_RNA) where: Base-Base interactions energy: -663.200 where: short stacking energy: -267.969 Base-Backbone interact. energy: -0.580 local terms energy: -321.796795 where: bonds (distance) C4'-P energy: -56.513 bonds (distance) P-C4' energy: -71.959 flat angles C4'-P-C4' energy: -71.007 flat angles P-C4'-P energy: -50.717 tors. eta vs tors. theta energy: -71.601 Dist. restrs. and SS energy: 5.846 (S_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: 464 Temperature: 1.100000 Total energy: -956.362072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.362072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.885899 (E_RNA) where: Base-Base interactions energy: -676.577 where: short stacking energy: -291.303 Base-Backbone interact. energy: -2.065 local terms energy: -283.244204 where: bonds (distance) C4'-P energy: -60.455 bonds (distance) P-C4' energy: -44.023 flat angles C4'-P-C4' energy: -69.513 flat angles P-C4'-P energy: -41.555 tors. eta vs tors. theta energy: -67.698 Dist. restrs. and SS energy: 5.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -938.245852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.245852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.559955 (E_RNA) where: Base-Base interactions energy: -633.909 where: short stacking energy: -277.048 Base-Backbone interact. energy: 0.087 local terms energy: -310.737496 where: bonds (distance) C4'-P energy: -48.858 bonds (distance) P-C4' energy: -61.704 flat angles C4'-P-C4' energy: -68.676 flat angles P-C4'-P energy: -45.647 tors. eta vs tors. theta energy: -85.852 Dist. restrs. and SS energy: 6.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -890.321503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.321503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.557963 (E_RNA) where: Base-Base interactions energy: -620.759 where: short stacking energy: -262.593 Base-Backbone interact. energy: -1.018 local terms energy: -269.780827 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -64.061 flat angles C4'-P-C4' energy: -55.594 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -72.411 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -741.785473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.785473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.780477 (E_RNA) where: Base-Base interactions energy: -493.984 where: short stacking energy: -195.433 Base-Backbone interact. energy: 1.344 local terms energy: -253.140956 where: bonds (distance) C4'-P energy: -51.402 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -60.560 flat angles P-C4'-P energy: -41.966 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -749.409775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.409775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.462201 (E_RNA) where: Base-Base interactions energy: -492.320 where: short stacking energy: -191.408 Base-Backbone interact. energy: -0.019 local terms energy: -261.122603 where: bonds (distance) C4'-P energy: -55.090 bonds (distance) P-C4' energy: -50.697 flat angles C4'-P-C4' energy: -67.993 flat angles P-C4'-P energy: -39.200 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 4.052 (S_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: 464 Temperature: 1.350000 Total energy: -762.966999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.966999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.305264 (E_RNA) where: Base-Base interactions energy: -513.534 where: short stacking energy: -202.346 Base-Backbone interact. energy: -0.170 local terms energy: -251.600790 where: bonds (distance) C4'-P energy: -53.160 bonds (distance) P-C4' energy: -57.284 flat angles C4'-P-C4' energy: -49.331 flat angles P-C4'-P energy: -37.349 tors. eta vs tors. theta energy: -54.477 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1134.003927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.003927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.446468 (E_RNA) where: Base-Base interactions energy: -792.499 where: short stacking energy: -333.353 Base-Backbone interact. energy: -0.529 local terms energy: -347.418218 where: bonds (distance) C4'-P energy: -60.203 bonds (distance) P-C4' energy: -70.891 flat angles C4'-P-C4' energy: -68.936 flat angles P-C4'-P energy: -48.510 tors. eta vs tors. theta energy: -98.878 Dist. restrs. and SS energy: 6.443 (S_DIST_RNA) chem. 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: -1114.235103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.235103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.395889 (E_RNA) where: Base-Base interactions energy: -766.692 where: short stacking energy: -314.996 Base-Backbone interact. energy: -1.409 local terms energy: -352.294730 where: bonds (distance) C4'-P energy: -61.685 bonds (distance) P-C4' energy: -62.936 flat angles C4'-P-C4' energy: -80.959 flat angles P-C4'-P energy: -50.157 tors. eta vs tors. theta energy: -96.559 Dist. restrs. and SS energy: 6.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1013.152649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.152649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.647859 (E_RNA) where: Base-Base interactions energy: -700.538 where: short stacking energy: -289.546 Base-Backbone interact. energy: -1.573 local terms energy: -319.537388 where: bonds (distance) C4'-P energy: -62.321 bonds (distance) P-C4' energy: -58.896 flat angles C4'-P-C4' energy: -66.152 flat angles P-C4'-P energy: -46.150 tors. eta vs tors. theta energy: -86.018 Dist. restrs. and SS energy: 8.495 (S_DIST_RNA) chem. 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: -972.706308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.706308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.808406 (E_RNA) where: Base-Base interactions energy: -663.536 where: short stacking energy: -278.888 Base-Backbone interact. energy: 3.686 local terms energy: -319.958151 where: bonds (distance) C4'-P energy: -63.501 bonds (distance) P-C4' energy: -61.644 flat angles C4'-P-C4' energy: -66.748 flat angles P-C4'-P energy: -52.022 tors. eta vs tors. theta energy: -76.043 Dist. restrs. and SS energy: 7.102 (S_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: 465 Temperature: 1.100000 Total energy: -947.475848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.475848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.483764 (E_RNA) where: Base-Base interactions energy: -651.308 where: short stacking energy: -282.678 Base-Backbone interact. energy: 0.612 local terms energy: -302.787512 where: bonds (distance) C4'-P energy: -54.438 bonds (distance) P-C4' energy: -48.339 flat angles C4'-P-C4' energy: -64.070 flat angles P-C4'-P energy: -50.845 tors. eta vs tors. theta energy: -85.096 Dist. restrs. and SS energy: 6.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -899.398663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.398663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.980285 (E_RNA) where: Base-Base interactions energy: -617.775 where: short stacking energy: -273.514 Base-Backbone interact. energy: -1.885 local terms energy: -285.320403 where: bonds (distance) C4'-P energy: -50.085 bonds (distance) P-C4' energy: -63.902 flat angles C4'-P-C4' energy: -61.527 flat angles P-C4'-P energy: -38.147 tors. eta vs tors. theta energy: -71.659 Dist. restrs. and SS energy: 5.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -871.543274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.543274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.262332 (E_RNA) where: Base-Base interactions energy: -601.998 where: short stacking energy: -252.377 Base-Backbone interact. energy: -0.577 local terms energy: -270.687776 where: bonds (distance) C4'-P energy: -59.787 bonds (distance) P-C4' energy: -47.102 flat angles C4'-P-C4' energy: -59.992 flat angles P-C4'-P energy: -37.995 tors. eta vs tors. theta energy: -65.812 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -767.482152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.482152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.208895 (E_RNA) where: Base-Base interactions energy: -503.130 where: short stacking energy: -203.790 Base-Backbone interact. energy: 0.024 local terms energy: -267.102936 where: bonds (distance) C4'-P energy: -56.410 bonds (distance) P-C4' energy: -69.222 flat angles C4'-P-C4' energy: -61.668 flat angles P-C4'-P energy: -41.196 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 2.727 (S_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: 465 Temperature: 1.300000 Total energy: -758.912747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.912747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.268846 (E_RNA) where: Base-Base interactions energy: -522.423 where: short stacking energy: -235.049 Base-Backbone interact. energy: -0.585 local terms energy: -244.261133 where: bonds (distance) C4'-P energy: -41.345 bonds (distance) P-C4' energy: -49.825 flat angles C4'-P-C4' energy: -54.713 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -67.052 Dist. restrs. and SS energy: 8.356 (S_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: 465 Temperature: 1.350000 Total energy: -733.860983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.860983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.264500 (E_RNA) where: Base-Base interactions energy: -505.976 where: short stacking energy: -203.880 Base-Backbone interact. energy: 1.141 local terms energy: -235.429472 where: bonds (distance) C4'-P energy: -51.596 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -43.278 flat angles P-C4'-P energy: -45.250 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 6.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1138.490695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.490695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.419781 (E_RNA) where: Base-Base interactions energy: -797.767 where: short stacking energy: -342.933 Base-Backbone interact. energy: -2.142 local terms energy: -344.511023 where: bonds (distance) C4'-P energy: -62.319 bonds (distance) P-C4' energy: -56.103 flat angles C4'-P-C4' energy: -66.225 flat angles P-C4'-P energy: -64.647 tors. eta vs tors. theta energy: -95.218 Dist. restrs. and SS energy: 5.929 (S_DIST_RNA) chem. 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: -1131.224668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.224668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.120307 (E_RNA) where: Base-Base interactions energy: -782.675 where: short stacking energy: -301.898 Base-Backbone interact. energy: -0.297 local terms energy: -354.148702 where: bonds (distance) C4'-P energy: -68.648 bonds (distance) P-C4' energy: -62.440 flat angles C4'-P-C4' energy: -75.006 flat angles P-C4'-P energy: -52.453 tors. eta vs tors. theta energy: -95.602 Dist. restrs. and SS energy: 5.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1003.510351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.510351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.987618 (E_RNA) where: Base-Base interactions energy: -677.038 where: short stacking energy: -292.555 Base-Backbone interact. energy: -0.428 local terms energy: -332.521290 where: bonds (distance) C4'-P energy: -65.630 bonds (distance) P-C4' energy: -57.463 flat angles C4'-P-C4' energy: -69.480 flat angles P-C4'-P energy: -52.068 tors. eta vs tors. theta energy: -87.881 Dist. restrs. and SS energy: 6.477 (S_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: 466 Temperature: 1.050000 Total energy: -998.632119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.632119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.909630 (E_RNA) where: Base-Base interactions energy: -692.794 where: short stacking energy: -298.736 Base-Backbone interact. energy: -1.623 local terms energy: -311.492943 where: bonds (distance) C4'-P energy: -52.289 bonds (distance) P-C4' energy: -60.752 flat angles C4'-P-C4' energy: -62.893 flat angles P-C4'-P energy: -50.930 tors. eta vs tors. theta energy: -84.628 Dist. restrs. and SS energy: 7.278 (S_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: -979.965240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.965240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.758013 (E_RNA) where: Base-Base interactions energy: -669.714 where: short stacking energy: -308.327 Base-Backbone interact. energy: 0.429 local terms energy: -317.473443 where: bonds (distance) C4'-P energy: -48.663 bonds (distance) P-C4' energy: -65.120 flat angles C4'-P-C4' energy: -64.577 flat angles P-C4'-P energy: -42.984 tors. eta vs tors. theta energy: -96.130 Dist. restrs. and SS energy: 6.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -905.024153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.024153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.228937 (E_RNA) where: Base-Base interactions energy: -625.815 where: short stacking energy: -258.310 Base-Backbone interact. energy: -0.473 local terms energy: -284.940227 where: bonds (distance) C4'-P energy: -54.160 bonds (distance) P-C4' energy: -52.368 flat angles C4'-P-C4' energy: -60.672 flat angles P-C4'-P energy: -49.018 tors. eta vs tors. theta energy: -68.722 Dist. restrs. and SS energy: 6.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -851.859554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.859554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.048202 (E_RNA) where: Base-Base interactions energy: -574.703 where: short stacking energy: -238.099 Base-Backbone interact. energy: -1.074 local terms energy: -278.271370 where: bonds (distance) C4'-P energy: -61.611 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -69.392 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -72.950 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -777.389921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.389921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.666212 (E_RNA) where: Base-Base interactions energy: -517.362 where: short stacking energy: -217.737 Base-Backbone interact. energy: -2.240 local terms energy: -261.064118 where: bonds (distance) C4'-P energy: -61.419 bonds (distance) P-C4' energy: -51.792 flat angles C4'-P-C4' energy: -63.792 flat angles P-C4'-P energy: -36.508 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 3.276 (S_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: 466 Temperature: 1.300000 Total energy: -777.382244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.382244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.020869 (E_RNA) where: Base-Base interactions energy: -528.249 where: short stacking energy: -218.265 Base-Backbone interact. energy: 6.009 local terms energy: -259.780185 where: bonds (distance) C4'-P energy: -50.587 bonds (distance) P-C4' energy: -56.396 flat angles C4'-P-C4' energy: -59.738 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -62.776 Dist. restrs. and SS energy: 4.639 (S_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: 466 Temperature: 1.350000 Total energy: -737.170314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.170314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.030218 (E_RNA) where: Base-Base interactions energy: -502.775 where: short stacking energy: -203.715 Base-Backbone interact. energy: -1.136 local terms energy: -234.119515 where: bonds (distance) C4'-P energy: -50.919 bonds (distance) P-C4' energy: -60.161 flat angles C4'-P-C4' energy: -50.139 flat angles P-C4'-P energy: -33.721 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1130.184151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.184151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.478539 (E_RNA) where: Base-Base interactions energy: -774.096 where: short stacking energy: -316.071 Base-Backbone interact. energy: -0.652 local terms energy: -361.730834 where: bonds (distance) C4'-P energy: -71.086 bonds (distance) P-C4' energy: -73.743 flat angles C4'-P-C4' energy: -77.617 flat angles P-C4'-P energy: -49.906 tors. eta vs tors. theta energy: -89.379 Dist. restrs. and SS energy: 6.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1145.393808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.393808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.012572 (E_RNA) where: Base-Base interactions energy: -811.698 where: short stacking energy: -324.073 Base-Backbone interact. energy: -1.043 local terms energy: -339.272091 where: bonds (distance) C4'-P energy: -56.140 bonds (distance) P-C4' energy: -66.719 flat angles C4'-P-C4' energy: -69.572 flat angles P-C4'-P energy: -54.356 tors. eta vs tors. theta energy: -92.485 Dist. restrs. and SS energy: 6.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -993.438879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.438879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.000905 (E_RNA) where: Base-Base interactions energy: -671.373 where: short stacking energy: -294.185 Base-Backbone interact. energy: -0.637 local terms energy: -326.990994 where: bonds (distance) C4'-P energy: -65.406 bonds (distance) P-C4' energy: -61.077 flat angles C4'-P-C4' energy: -67.303 flat angles P-C4'-P energy: -53.336 tors. eta vs tors. theta energy: -79.868 Dist. restrs. and SS energy: 5.562 (S_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: 467 Temperature: 1.050000 Total energy: -1021.701938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.701938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.335073 (E_RNA) where: Base-Base interactions energy: -717.338 where: short stacking energy: -302.653 Base-Backbone interact. energy: -1.863 local terms energy: -310.134119 where: bonds (distance) C4'-P energy: -55.624 bonds (distance) P-C4' energy: -59.007 flat angles C4'-P-C4' energy: -66.750 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -92.428 Dist. restrs. and SS energy: 7.633 (S_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: -971.585508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.585508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.653852 (E_RNA) where: Base-Base interactions energy: -653.948 where: short stacking energy: -297.519 Base-Backbone interact. energy: 0.962 local terms energy: -324.667933 where: bonds (distance) C4'-P energy: -63.433 bonds (distance) P-C4' energy: -49.427 flat angles C4'-P-C4' energy: -67.807 flat angles P-C4'-P energy: -49.736 tors. eta vs tors. theta energy: -94.266 Dist. restrs. and SS energy: 6.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -929.021742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.021742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.952193 (E_RNA) where: Base-Base interactions energy: -648.367 where: short stacking energy: -272.665 Base-Backbone interact. energy: -1.832 local terms energy: -285.752388 where: bonds (distance) C4'-P energy: -55.024 bonds (distance) P-C4' energy: -50.427 flat angles C4'-P-C4' energy: -69.788 flat angles P-C4'-P energy: -40.134 tors. eta vs tors. theta energy: -70.379 Dist. restrs. and SS energy: 6.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -878.407179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.407179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.387643 (E_RNA) where: Base-Base interactions energy: -606.489 where: short stacking energy: -252.716 Base-Backbone interact. energy: 0.050 local terms energy: -273.949287 where: bonds (distance) C4'-P energy: -55.301 bonds (distance) P-C4' energy: -69.493 flat angles C4'-P-C4' energy: -56.367 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -60.966 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -762.882038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.882038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.328811 (E_RNA) where: Base-Base interactions energy: -534.928 where: short stacking energy: -208.260 Base-Backbone interact. energy: -0.529 local terms energy: -231.871839 where: bonds (distance) C4'-P energy: -46.453 bonds (distance) P-C4' energy: -54.088 flat angles C4'-P-C4' energy: -57.103 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -45.494 Dist. restrs. and SS energy: 4.447 (S_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: 467 Temperature: 1.300000 Total energy: -782.836804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.836804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.501790 (E_RNA) where: Base-Base interactions energy: -532.236 where: short stacking energy: -226.481 Base-Backbone interact. energy: -1.821 local terms energy: -252.444646 where: bonds (distance) C4'-P energy: -51.841 bonds (distance) P-C4' energy: -51.047 flat angles C4'-P-C4' energy: -55.546 flat angles P-C4'-P energy: -38.646 tors. eta vs tors. theta energy: -55.364 Dist. restrs. and SS energy: 3.665 (S_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: 467 Temperature: 1.350000 Total energy: -756.439500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.439500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.567360 (E_RNA) where: Base-Base interactions energy: -520.320 where: short stacking energy: -213.229 Base-Backbone interact. energy: 0.050 local terms energy: -238.297472 where: bonds (distance) C4'-P energy: -52.012 bonds (distance) P-C4' energy: -49.957 flat angles C4'-P-C4' energy: -52.355 flat angles P-C4'-P energy: -31.019 tors. eta vs tors. theta energy: -52.954 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1147.309558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.309558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.527205 (E_RNA) where: Base-Base interactions energy: -808.818 where: short stacking energy: -319.270 Base-Backbone interact. energy: -1.879 local terms energy: -343.830085 where: bonds (distance) C4'-P energy: -65.917 bonds (distance) P-C4' energy: -59.357 flat angles C4'-P-C4' energy: -76.036 flat angles P-C4'-P energy: -52.523 tors. eta vs tors. theta energy: -89.997 Dist. restrs. and SS energy: 7.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1120.707364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.707364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.888603 (E_RNA) where: Base-Base interactions energy: -781.841 where: short stacking energy: -318.051 Base-Backbone interact. energy: -0.931 local terms energy: -344.116872 where: bonds (distance) C4'-P energy: -58.284 bonds (distance) P-C4' energy: -63.543 flat angles C4'-P-C4' energy: -75.851 flat angles P-C4'-P energy: -59.109 tors. eta vs tors. theta energy: -87.331 Dist. restrs. and SS energy: 6.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1007.605367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.605367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.975629 (E_RNA) where: Base-Base interactions energy: -686.747 where: short stacking energy: -312.635 Base-Backbone interact. energy: 0.323 local terms energy: -327.551226 where: bonds (distance) C4'-P energy: -54.965 bonds (distance) P-C4' energy: -62.900 flat angles C4'-P-C4' energy: -75.667 flat angles P-C4'-P energy: -43.770 tors. eta vs tors. theta energy: -90.249 Dist. restrs. and SS energy: 6.370 (S_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: 468 Temperature: 1.050000 Total energy: -996.771506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.771506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.428581 (E_RNA) where: Base-Base interactions energy: -702.244 where: short stacking energy: -290.582 Base-Backbone interact. energy: -1.145 local terms energy: -300.038973 where: bonds (distance) C4'-P energy: -47.374 bonds (distance) P-C4' energy: -59.225 flat angles C4'-P-C4' energy: -70.771 flat angles P-C4'-P energy: -43.355 tors. eta vs tors. theta energy: -79.314 Dist. restrs. and SS energy: 6.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -974.532363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.532363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.822871 (E_RNA) where: Base-Base interactions energy: -666.357 where: short stacking energy: -270.262 Base-Backbone interact. energy: -1.200 local terms energy: -313.265712 where: bonds (distance) C4'-P energy: -61.714 bonds (distance) P-C4' energy: -67.445 flat angles C4'-P-C4' energy: -63.369 flat angles P-C4'-P energy: -44.649 tors. eta vs tors. theta energy: -76.088 Dist. restrs. and SS energy: 6.291 (S_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: -928.101133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.101133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.978500 (E_RNA) where: Base-Base interactions energy: -637.919 where: short stacking energy: -274.826 Base-Backbone interact. energy: -1.074 local terms energy: -295.985855 where: bonds (distance) C4'-P energy: -60.893 bonds (distance) P-C4' energy: -39.676 flat angles C4'-P-C4' energy: -72.471 flat angles P-C4'-P energy: -44.562 tors. eta vs tors. theta energy: -78.385 Dist. restrs. and SS energy: 6.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -888.884428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.884428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.337482 (E_RNA) where: Base-Base interactions energy: -591.200 where: short stacking energy: -265.455 Base-Backbone interact. energy: 1.058 local terms energy: -304.195378 where: bonds (distance) C4'-P energy: -61.793 bonds (distance) P-C4' energy: -49.159 flat angles C4'-P-C4' energy: -72.056 flat angles P-C4'-P energy: -47.977 tors. eta vs tors. theta energy: -73.210 Dist. restrs. and SS energy: 5.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -809.793572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.793572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.047346 (E_RNA) where: Base-Base interactions energy: -548.812 where: short stacking energy: -233.668 Base-Backbone interact. energy: -0.686 local terms energy: -261.549580 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -55.954 flat angles C4'-P-C4' energy: -59.364 flat angles P-C4'-P energy: -42.040 tors. eta vs tors. theta energy: -62.162 Dist. restrs. and SS energy: 1.254 (S_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: 468 Temperature: 1.300000 Total energy: -779.096593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.096593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.630120 (E_RNA) where: Base-Base interactions energy: -547.044 where: short stacking energy: -236.407 Base-Backbone interact. energy: 0.293 local terms energy: -234.879102 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -49.360 flat angles C4'-P-C4' energy: -52.301 flat angles P-C4'-P energy: -43.693 tors. eta vs tors. theta energy: -59.290 Dist. restrs. and SS energy: 2.534 (S_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: 468 Temperature: 1.350000 Total energy: -762.692992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.692992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.474201 (E_RNA) where: Base-Base interactions energy: -514.612 where: short stacking energy: -222.244 Base-Backbone interact. energy: -0.380 local terms energy: -250.481768 where: bonds (distance) C4'-P energy: -52.811 bonds (distance) P-C4' energy: -52.734 flat angles C4'-P-C4' energy: -56.039 flat angles P-C4'-P energy: -40.743 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1158.862154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.862154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.682581 (E_RNA) where: Base-Base interactions energy: -811.820 where: short stacking energy: -315.716 Base-Backbone interact. energy: -2.262 local terms energy: -350.600730 where: bonds (distance) C4'-P energy: -63.673 bonds (distance) P-C4' energy: -65.155 flat angles C4'-P-C4' energy: -77.793 flat angles P-C4'-P energy: -49.788 tors. eta vs tors. theta energy: -94.192 Dist. restrs. and SS energy: 5.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1126.648842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.648842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.172134 (E_RNA) where: Base-Base interactions energy: -790.241 where: short stacking energy: -326.557 Base-Backbone interact. energy: -0.894 local terms energy: -342.037581 where: bonds (distance) C4'-P energy: -64.653 bonds (distance) P-C4' energy: -61.265 flat angles C4'-P-C4' energy: -72.893 flat angles P-C4'-P energy: -47.511 tors. eta vs tors. theta energy: -95.716 Dist. restrs. and SS energy: 6.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1016.061925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.061925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.406412 (E_RNA) where: Base-Base interactions energy: -686.000 where: short stacking energy: -303.658 Base-Backbone interact. energy: -0.677 local terms energy: -335.729879 where: bonds (distance) C4'-P energy: -58.010 bonds (distance) P-C4' energy: -70.377 flat angles C4'-P-C4' energy: -72.940 flat angles P-C4'-P energy: -46.662 tors. eta vs tors. theta energy: -87.741 Dist. restrs. and SS energy: 6.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -960.630555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.630555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.230557 (E_RNA) where: Base-Base interactions energy: -671.606 where: short stacking energy: -292.648 Base-Backbone interact. energy: 0.644 local terms energy: -295.268518 where: bonds (distance) C4'-P energy: -42.621 bonds (distance) P-C4' energy: -65.077 flat angles C4'-P-C4' energy: -63.620 flat angles P-C4'-P energy: -46.516 tors. eta vs tors. theta energy: -77.435 Dist. restrs. and SS energy: 5.600 (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: 469 Temperature: 1.100000 Total energy: -999.869751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.869751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.767476 (E_RNA) where: Base-Base interactions energy: -694.780 where: short stacking energy: -312.734 Base-Backbone interact. energy: -1.999 local terms energy: -309.987767 where: bonds (distance) C4'-P energy: -61.028 bonds (distance) P-C4' energy: -45.499 flat angles C4'-P-C4' energy: -72.923 flat angles P-C4'-P energy: -46.995 tors. eta vs tors. theta energy: -83.543 Dist. restrs. and SS energy: 6.898 (S_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: -934.805380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.805380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.959646 (E_RNA) where: Base-Base interactions energy: -635.417 where: short stacking energy: -283.725 Base-Backbone interact. energy: 1.712 local terms energy: -308.255350 where: bonds (distance) C4'-P energy: -55.930 bonds (distance) P-C4' energy: -63.706 flat angles C4'-P-C4' energy: -62.286 flat angles P-C4'-P energy: -42.418 tors. eta vs tors. theta energy: -83.915 Dist. restrs. and SS energy: 7.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -866.433756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.433756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.265230 (E_RNA) where: Base-Base interactions energy: -592.468 where: short stacking energy: -248.131 Base-Backbone interact. energy: 0.296 local terms energy: -276.092562 where: bonds (distance) C4'-P energy: -49.918 bonds (distance) P-C4' energy: -58.175 flat angles C4'-P-C4' energy: -57.128 flat angles P-C4'-P energy: -48.766 tors. eta vs tors. theta energy: -62.106 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -792.449199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.449199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.205278 (E_RNA) where: Base-Base interactions energy: -519.673 where: short stacking energy: -221.472 Base-Backbone interact. energy: -1.140 local terms energy: -276.392165 where: bonds (distance) C4'-P energy: -46.461 bonds (distance) P-C4' energy: -67.681 flat angles C4'-P-C4' energy: -62.500 flat angles P-C4'-P energy: -39.778 tors. eta vs tors. theta energy: -59.971 Dist. restrs. and SS energy: 4.756 (S_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: 469 Temperature: 1.300000 Total energy: -761.657271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.657271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.537771 (E_RNA) where: Base-Base interactions energy: -515.394 where: short stacking energy: -215.692 Base-Backbone interact. energy: -0.843 local terms energy: -248.300742 where: bonds (distance) C4'-P energy: -49.737 bonds (distance) P-C4' energy: -52.099 flat angles C4'-P-C4' energy: -56.127 flat angles P-C4'-P energy: -41.392 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 2.881 (S_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: 469 Temperature: 1.350000 Total energy: -728.608772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.608772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.128772 (E_RNA) where: Base-Base interactions energy: -511.407 where: short stacking energy: -200.958 Base-Backbone interact. energy: 1.502 local terms energy: -221.223833 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -60.891 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1127.677815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.677815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.402985 (E_RNA) where: Base-Base interactions energy: -780.525 where: short stacking energy: -317.885 Base-Backbone interact. energy: -1.346 local terms energy: -352.531852 where: bonds (distance) C4'-P energy: -57.416 bonds (distance) P-C4' energy: -68.534 flat angles C4'-P-C4' energy: -77.224 flat angles P-C4'-P energy: -60.383 tors. eta vs tors. theta energy: -88.974 Dist. restrs. and SS energy: 6.725 (S_DIST_RNA) chem. 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: -1131.244820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.244820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.489404 (E_RNA) where: Base-Base interactions energy: -793.662 where: short stacking energy: -316.153 Base-Backbone interact. energy: 1.468 local terms energy: -345.295950 where: bonds (distance) C4'-P energy: -61.373 bonds (distance) P-C4' energy: -65.807 flat angles C4'-P-C4' energy: -75.781 flat angles P-C4'-P energy: -48.811 tors. eta vs tors. theta energy: -93.525 Dist. restrs. and SS energy: 6.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1031.816280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.816280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.192154 (E_RNA) where: Base-Base interactions energy: -708.462 where: short stacking energy: -319.971 Base-Backbone interact. energy: 0.798 local terms energy: -329.528012 where: bonds (distance) C4'-P energy: -56.480 bonds (distance) P-C4' energy: -63.679 flat angles C4'-P-C4' energy: -73.004 flat angles P-C4'-P energy: -42.413 tors. eta vs tors. theta energy: -93.952 Dist. restrs. and SS energy: 5.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1006.225817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.225817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.847836 (E_RNA) where: Base-Base interactions energy: -700.490 where: short stacking energy: -314.221 Base-Backbone interact. energy: -0.505 local terms energy: -310.852747 where: bonds (distance) C4'-P energy: -58.637 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -66.422 flat angles P-C4'-P energy: -52.844 tors. eta vs tors. theta energy: -88.963 Dist. restrs. and SS energy: 5.622 (S_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: 470 Temperature: 1.100000 Total energy: -1012.149695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.149695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.369944 (E_RNA) where: Base-Base interactions energy: -712.339 where: short stacking energy: -292.225 Base-Backbone interact. energy: -1.271 local terms energy: -304.759895 where: bonds (distance) C4'-P energy: -55.767 bonds (distance) P-C4' energy: -56.110 flat angles C4'-P-C4' energy: -63.189 flat angles P-C4'-P energy: -45.363 tors. eta vs tors. theta energy: -84.331 Dist. restrs. and SS energy: 6.220 (S_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: -919.980246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.980246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.776711 (E_RNA) where: Base-Base interactions energy: -607.699 where: short stacking energy: -267.313 Base-Backbone interact. energy: -0.545 local terms energy: -317.533269 where: bonds (distance) C4'-P energy: -54.790 bonds (distance) P-C4' energy: -58.515 flat angles C4'-P-C4' energy: -71.197 flat angles P-C4'-P energy: -46.114 tors. eta vs tors. theta energy: -86.918 Dist. restrs. and SS energy: 5.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -896.451208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.451208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.360486 (E_RNA) where: Base-Base interactions energy: -604.304 where: short stacking energy: -257.903 Base-Backbone interact. energy: -1.745 local terms energy: -292.311683 where: bonds (distance) C4'-P energy: -57.655 bonds (distance) P-C4' energy: -65.767 flat angles C4'-P-C4' energy: -58.124 flat angles P-C4'-P energy: -37.147 tors. eta vs tors. theta energy: -73.618 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -836.809359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.809359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.537045 (E_RNA) where: Base-Base interactions energy: -577.062 where: short stacking energy: -250.751 Base-Backbone interact. energy: -0.593 local terms energy: -262.882032 where: bonds (distance) C4'-P energy: -64.168 bonds (distance) P-C4' energy: -48.398 flat angles C4'-P-C4' energy: -50.133 flat angles P-C4'-P energy: -32.523 tors. eta vs tors. theta energy: -67.661 Dist. restrs. and SS energy: 3.728 (S_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: 470 Temperature: 1.300000 Total energy: -736.859767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.859767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.599613 (E_RNA) where: Base-Base interactions energy: -495.721 where: short stacking energy: -208.843 Base-Backbone interact. energy: -0.863 local terms energy: -252.015505 where: bonds (distance) C4'-P energy: -52.125 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -55.659 flat angles P-C4'-P energy: -47.378 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 11.740 (S_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: 470 Temperature: 1.350000 Total energy: -737.165671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.165671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.876975 (E_RNA) where: Base-Base interactions energy: -491.932 where: short stacking energy: -208.913 Base-Backbone interact. energy: -0.480 local terms energy: -250.465296 where: bonds (distance) C4'-P energy: -48.239 bonds (distance) P-C4' energy: -60.627 flat angles C4'-P-C4' energy: -58.711 flat angles P-C4'-P energy: -38.683 tors. eta vs tors. theta energy: -44.206 Dist. restrs. and SS energy: 5.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1127.297145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.297145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.350323 (E_RNA) where: Base-Base interactions energy: -786.732 where: short stacking energy: -330.218 Base-Backbone interact. energy: 1.212 local terms energy: -348.830099 where: bonds (distance) C4'-P energy: -62.060 bonds (distance) P-C4' energy: -66.579 flat angles C4'-P-C4' energy: -66.902 flat angles P-C4'-P energy: -53.034 tors. eta vs tors. theta energy: -100.255 Dist. restrs. and SS energy: 7.053 (S_DIST_RNA) chem. 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: -1151.848151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.848151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.174787 (E_RNA) where: Base-Base interactions energy: -802.676 where: short stacking energy: -331.945 Base-Backbone interact. energy: -1.211 local terms energy: -355.287062 where: bonds (distance) C4'-P energy: -70.840 bonds (distance) P-C4' energy: -68.357 flat angles C4'-P-C4' energy: -77.103 flat angles P-C4'-P energy: -45.294 tors. eta vs tors. theta energy: -93.692 Dist. restrs. and SS energy: 7.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1037.272729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.272729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.929014 (E_RNA) where: Base-Base interactions energy: -712.551 where: short stacking energy: -318.303 Base-Backbone interact. energy: -1.533 local terms energy: -329.844598 where: bonds (distance) C4'-P energy: -59.867 bonds (distance) P-C4' energy: -60.672 flat angles C4'-P-C4' energy: -69.280 flat angles P-C4'-P energy: -45.678 tors. eta vs tors. theta energy: -94.347 Dist. restrs. and SS energy: 6.656 (S_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: 471 Temperature: 1.050000 Total energy: -1012.882340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.882340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.708416 (E_RNA) where: Base-Base interactions energy: -701.813 where: short stacking energy: -292.313 Base-Backbone interact. energy: 0.357 local terms energy: -317.252438 where: bonds (distance) C4'-P energy: -54.039 bonds (distance) P-C4' energy: -55.819 flat angles C4'-P-C4' energy: -72.968 flat angles P-C4'-P energy: -53.211 tors. eta vs tors. theta energy: -81.216 Dist. restrs. and SS energy: 5.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -972.223315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.223315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.521151 (E_RNA) where: Base-Base interactions energy: -671.300 where: short stacking energy: -294.649 Base-Backbone interact. energy: -0.959 local terms energy: -306.261982 where: bonds (distance) C4'-P energy: -51.135 bonds (distance) P-C4' energy: -53.413 flat angles C4'-P-C4' energy: -68.276 flat angles P-C4'-P energy: -50.882 tors. eta vs tors. theta energy: -82.556 Dist. restrs. and SS energy: 6.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -920.204635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.204635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.734578 (E_RNA) where: Base-Base interactions energy: -634.857 where: short stacking energy: -270.866 Base-Backbone interact. energy: -2.052 local terms energy: -284.825167 where: bonds (distance) C4'-P energy: -56.407 bonds (distance) P-C4' energy: -55.408 flat angles C4'-P-C4' energy: -58.419 flat angles P-C4'-P energy: -42.357 tors. eta vs tors. theta energy: -72.234 Dist. restrs. and SS energy: 1.530 (S_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: 471 Temperature: 1.200000 Total energy: -890.808353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.808353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.488438 (E_RNA) where: Base-Base interactions energy: -619.936 where: short stacking energy: -255.370 Base-Backbone interact. energy: -0.770 local terms energy: -275.782400 where: bonds (distance) C4'-P energy: -53.513 bonds (distance) P-C4' energy: -50.448 flat angles C4'-P-C4' energy: -62.886 flat angles P-C4'-P energy: -39.838 tors. eta vs tors. theta energy: -69.097 Dist. restrs. and SS energy: 5.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -800.542802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.542802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.224001 (E_RNA) where: Base-Base interactions energy: -544.173 where: short stacking energy: -230.942 Base-Backbone interact. energy: -0.929 local terms energy: -261.122294 where: bonds (distance) C4'-P energy: -52.919 bonds (distance) P-C4' energy: -53.942 flat angles C4'-P-C4' energy: -55.564 flat angles P-C4'-P energy: -39.524 tors. eta vs tors. theta energy: -59.174 Dist. restrs. and SS energy: 5.681 (S_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: -728.325632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.325632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.245373 (E_RNA) where: Base-Base interactions energy: -498.941 where: short stacking energy: -202.941 Base-Backbone interact. energy: -0.010 local terms energy: -234.294774 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -53.198 flat angles C4'-P-C4' energy: -57.956 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 4.920 (S_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: 471 Temperature: 1.350000 Total energy: -747.176057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.176057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.237241 (E_RNA) where: Base-Base interactions energy: -523.554 where: short stacking energy: -203.708 Base-Backbone interact. energy: 2.889 local terms energy: -227.572143 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -52.118 flat angles C4'-P-C4' energy: -48.930 flat angles P-C4'-P energy: -45.004 tors. eta vs tors. theta energy: -39.129 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1152.661089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.661089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.522762 (E_RNA) where: Base-Base interactions energy: -821.267 where: short stacking energy: -337.397 Base-Backbone interact. energy: -1.074 local terms energy: -337.181922 where: bonds (distance) C4'-P energy: -59.987 bonds (distance) P-C4' energy: -68.225 flat angles C4'-P-C4' energy: -68.089 flat angles P-C4'-P energy: -43.482 tors. eta vs tors. theta energy: -97.400 Dist. restrs. and SS energy: 6.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1111.807849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.807849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.738523 (E_RNA) where: Base-Base interactions energy: -774.585 where: short stacking energy: -319.842 Base-Backbone interact. energy: -0.736 local terms energy: -342.417268 where: bonds (distance) C4'-P energy: -58.388 bonds (distance) P-C4' energy: -69.101 flat angles C4'-P-C4' energy: -68.518 flat angles P-C4'-P energy: -50.172 tors. eta vs tors. theta energy: -96.238 Dist. restrs. and SS energy: 5.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1046.109755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.109755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.468358 (E_RNA) where: Base-Base interactions energy: -718.239 where: short stacking energy: -314.150 Base-Backbone interact. energy: 0.537 local terms energy: -335.765536 where: bonds (distance) C4'-P energy: -65.643 bonds (distance) P-C4' energy: -60.119 flat angles C4'-P-C4' energy: -73.932 flat angles P-C4'-P energy: -46.311 tors. eta vs tors. theta energy: -89.760 Dist. restrs. and SS energy: 7.359 (S_DIST_RNA) chem. 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: -994.669784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.669784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.197156 (E_RNA) where: Base-Base interactions energy: -682.764 where: short stacking energy: -293.853 Base-Backbone interact. energy: -0.461 local terms energy: -317.971627 where: bonds (distance) C4'-P energy: -61.598 bonds (distance) P-C4' energy: -60.535 flat angles C4'-P-C4' energy: -61.433 flat angles P-C4'-P energy: -47.515 tors. eta vs tors. theta energy: -86.891 Dist. restrs. and SS energy: 6.527 (S_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: 472 Temperature: 1.100000 Total energy: -939.191595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.191595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.847167 (E_RNA) where: Base-Base interactions energy: -637.950 where: short stacking energy: -280.926 Base-Backbone interact. energy: -2.190 local terms energy: -301.707365 where: bonds (distance) C4'-P energy: -56.245 bonds (distance) P-C4' energy: -71.398 flat angles C4'-P-C4' energy: -66.926 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -76.867 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -910.662113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.662113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.968358 (E_RNA) where: Base-Base interactions energy: -635.514 where: short stacking energy: -261.839 Base-Backbone interact. energy: -1.277 local terms energy: -280.177890 where: bonds (distance) C4'-P energy: -65.141 bonds (distance) P-C4' energy: -40.724 flat angles C4'-P-C4' energy: -52.860 flat angles P-C4'-P energy: -45.438 tors. eta vs tors. theta energy: -76.016 Dist. restrs. and SS energy: 6.306 (S_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: 472 Temperature: 1.200000 Total energy: -889.853406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.853406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.665146 (E_RNA) where: Base-Base interactions energy: -621.363 where: short stacking energy: -261.799 Base-Backbone interact. energy: 2.050 local terms energy: -276.352917 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -61.663 flat angles C4'-P-C4' energy: -67.040 flat angles P-C4'-P energy: -41.716 tors. eta vs tors. theta energy: -67.292 Dist. restrs. and SS energy: 5.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -775.824837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.824837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.049072 (E_RNA) where: Base-Base interactions energy: -509.782 where: short stacking energy: -217.603 Base-Backbone interact. energy: -0.386 local terms energy: -274.881279 where: bonds (distance) C4'-P energy: -52.864 bonds (distance) P-C4' energy: -59.089 flat angles C4'-P-C4' energy: -64.192 flat angles P-C4'-P energy: -34.867 tors. eta vs tors. theta energy: -63.869 Dist. restrs. and SS energy: 9.224 (S_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: 472 Temperature: 1.300000 Total energy: -808.344675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.344675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.057194 (E_RNA) where: Base-Base interactions energy: -552.189 where: short stacking energy: -216.853 Base-Backbone interact. energy: -0.637 local terms energy: -256.231190 where: bonds (distance) C4'-P energy: -53.444 bonds (distance) P-C4' energy: -61.022 flat angles C4'-P-C4' energy: -49.678 flat angles P-C4'-P energy: -39.597 tors. eta vs tors. theta energy: -52.490 Dist. restrs. and SS energy: 0.713 (S_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: -704.763507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.763507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.658491 (E_RNA) where: Base-Base interactions energy: -480.108 where: short stacking energy: -195.948 Base-Backbone interact. energy: -2.233 local terms energy: -231.317578 where: bonds (distance) C4'-P energy: -45.332 bonds (distance) P-C4' energy: -52.664 flat angles C4'-P-C4' energy: -48.338 flat angles P-C4'-P energy: -42.359 tors. eta vs tors. theta energy: -42.623 Dist. restrs. and SS energy: 8.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1166.392574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.392574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.704175 (E_RNA) where: Base-Base interactions energy: -829.657 where: short stacking energy: -339.115 Base-Backbone interact. energy: -3.215 local terms energy: -339.832322 where: bonds (distance) C4'-P energy: -54.099 bonds (distance) P-C4' energy: -67.536 flat angles C4'-P-C4' energy: -69.372 flat angles P-C4'-P energy: -48.863 tors. eta vs tors. theta energy: -99.962 Dist. restrs. and SS energy: 6.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1108.935140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.935140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.234044 (E_RNA) where: Base-Base interactions energy: -773.714 where: short stacking energy: -293.905 Base-Backbone interact. energy: -0.607 local terms energy: -338.912533 where: bonds (distance) C4'-P energy: -70.384 bonds (distance) P-C4' energy: -62.380 flat angles C4'-P-C4' energy: -67.611 flat angles P-C4'-P energy: -48.190 tors. eta vs tors. theta energy: -90.348 Dist. restrs. and SS energy: 4.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1048.154044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.154044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.673281 (E_RNA) where: Base-Base interactions energy: -737.089 where: short stacking energy: -308.347 Base-Backbone interact. energy: 1.503 local terms energy: -319.087266 where: bonds (distance) C4'-P energy: -62.990 bonds (distance) P-C4' energy: -64.458 flat angles C4'-P-C4' energy: -64.306 flat angles P-C4'-P energy: -43.343 tors. eta vs tors. theta energy: -83.990 Dist. restrs. and SS energy: 6.519 (S_DIST_RNA) chem. 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: -1005.091527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.091527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.189251 (E_RNA) where: Base-Base interactions energy: -691.373 where: short stacking energy: -308.882 Base-Backbone interact. energy: -0.368 local terms energy: -319.448527 where: bonds (distance) C4'-P energy: -53.785 bonds (distance) P-C4' energy: -65.824 flat angles C4'-P-C4' energy: -62.163 flat angles P-C4'-P energy: -47.449 tors. eta vs tors. theta energy: -90.228 Dist. restrs. and SS energy: 6.098 (S_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: 473 Temperature: 1.100000 Total energy: -943.259651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.259651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.919662 (E_RNA) where: Base-Base interactions energy: -643.365 where: short stacking energy: -275.454 Base-Backbone interact. energy: -0.981 local terms energy: -300.572764 where: bonds (distance) C4'-P energy: -50.495 bonds (distance) P-C4' energy: -60.419 flat angles C4'-P-C4' energy: -73.864 flat angles P-C4'-P energy: -42.472 tors. eta vs tors. theta energy: -73.323 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -919.132465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.132465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.285866 (E_RNA) where: Base-Base interactions energy: -632.631 where: short stacking energy: -267.067 Base-Backbone interact. energy: 2.032 local terms energy: -295.686887 where: bonds (distance) C4'-P energy: -52.924 bonds (distance) P-C4' energy: -50.356 flat angles C4'-P-C4' energy: -67.568 flat angles P-C4'-P energy: -44.249 tors. eta vs tors. theta energy: -80.590 Dist. restrs. and SS energy: 7.153 (S_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: 473 Temperature: 1.200000 Total energy: -881.845039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.845039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.485691 (E_RNA) where: Base-Base interactions energy: -603.034 where: short stacking energy: -250.795 Base-Backbone interact. energy: -0.364 local terms energy: -284.087094 where: bonds (distance) C4'-P energy: -42.348 bonds (distance) P-C4' energy: -59.635 flat angles C4'-P-C4' energy: -71.300 flat angles P-C4'-P energy: -46.750 tors. eta vs tors. theta energy: -64.054 Dist. restrs. and SS energy: 5.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -828.603122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.603122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.151117 (E_RNA) where: Base-Base interactions energy: -567.140 where: short stacking energy: -239.063 Base-Backbone interact. energy: -0.606 local terms energy: -266.405280 where: bonds (distance) C4'-P energy: -62.958 bonds (distance) P-C4' energy: -57.979 flat angles C4'-P-C4' energy: -52.676 flat angles P-C4'-P energy: -30.024 tors. eta vs tors. theta energy: -62.769 Dist. restrs. and SS energy: 5.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -754.224146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.224146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.230375 (E_RNA) where: Base-Base interactions energy: -536.426 where: short stacking energy: -227.908 Base-Backbone interact. energy: 5.069 local terms energy: -227.873044 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -61.398 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -56.088 Dist. restrs. and SS energy: 5.006 (S_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: -680.258101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.258101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.133584 (E_RNA) where: Base-Base interactions energy: -461.887 where: short stacking energy: -187.736 Base-Backbone interact. energy: -0.914 local terms energy: -222.332711 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -60.420 flat angles C4'-P-C4' energy: -49.632 flat angles P-C4'-P energy: -36.436 tors. eta vs tors. theta energy: -37.287 Dist. restrs. and SS energy: 4.875 (S_DIST_RNA) chem. 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: -1142.230831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.230831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.450513 (E_RNA) where: Base-Base interactions energy: -803.599 where: short stacking energy: -315.692 Base-Backbone interact. energy: 0.874 local terms energy: -346.725235 where: bonds (distance) C4'-P energy: -67.156 bonds (distance) P-C4' energy: -61.265 flat angles C4'-P-C4' energy: -74.163 flat angles P-C4'-P energy: -49.457 tors. eta vs tors. theta energy: -94.684 Dist. restrs. and SS energy: 7.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1118.413502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.413502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.218236 (E_RNA) where: Base-Base interactions energy: -771.672 where: short stacking energy: -313.792 Base-Backbone interact. energy: 0.469 local terms energy: -353.014798 where: bonds (distance) C4'-P energy: -65.309 bonds (distance) P-C4' energy: -67.529 flat angles C4'-P-C4' energy: -71.616 flat angles P-C4'-P energy: -60.749 tors. eta vs tors. theta energy: -87.812 Dist. restrs. and SS energy: 5.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1053.990599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.990599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.782298 (E_RNA) where: Base-Base interactions energy: -732.750 where: short stacking energy: -318.227 Base-Backbone interact. energy: 2.141 local terms energy: -331.172823 where: bonds (distance) C4'-P energy: -56.226 bonds (distance) P-C4' energy: -59.318 flat angles C4'-P-C4' energy: -74.811 flat angles P-C4'-P energy: -45.442 tors. eta vs tors. theta energy: -95.376 Dist. restrs. and SS energy: 7.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -992.903366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.903366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.930020 (E_RNA) where: Base-Base interactions energy: -688.992 where: short stacking energy: -303.972 Base-Backbone interact. energy: 2.406 local terms energy: -312.344336 where: bonds (distance) C4'-P energy: -41.992 bonds (distance) P-C4' energy: -54.834 flat angles C4'-P-C4' energy: -69.046 flat angles P-C4'-P energy: -53.280 tors. eta vs tors. theta energy: -93.192 Dist. restrs. and SS energy: 6.027 (S_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: 474 Temperature: 1.100000 Total energy: -960.650516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.650516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.558625 (E_RNA) where: Base-Base interactions energy: -654.936 where: short stacking energy: -282.632 Base-Backbone interact. energy: -0.537 local terms energy: -307.085807 where: bonds (distance) C4'-P energy: -63.834 bonds (distance) P-C4' energy: -56.907 flat angles C4'-P-C4' energy: -58.098 flat angles P-C4'-P energy: -44.993 tors. eta vs tors. theta energy: -83.254 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -919.829515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.829515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.228789 (E_RNA) where: Base-Base interactions energy: -642.405 where: short stacking energy: -271.383 Base-Backbone interact. energy: -1.645 local terms energy: -282.178827 where: bonds (distance) C4'-P energy: -52.314 bonds (distance) P-C4' energy: -49.986 flat angles C4'-P-C4' energy: -69.434 flat angles P-C4'-P energy: -39.346 tors. eta vs tors. theta energy: -71.099 Dist. restrs. and SS energy: 6.399 (S_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: 474 Temperature: 1.200000 Total energy: -910.956617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.956617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.159449 (E_RNA) where: Base-Base interactions energy: -616.209 where: short stacking energy: -250.618 Base-Backbone interact. energy: -0.967 local terms energy: -297.983196 where: bonds (distance) C4'-P energy: -64.363 bonds (distance) P-C4' energy: -52.361 flat angles C4'-P-C4' energy: -68.357 flat angles P-C4'-P energy: -35.538 tors. eta vs tors. theta energy: -77.364 Dist. restrs. and SS energy: 4.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -793.968281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.968281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.022052 (E_RNA) where: Base-Base interactions energy: -531.791 where: short stacking energy: -233.865 Base-Backbone interact. energy: 0.591 local terms energy: -264.822498 where: bonds (distance) C4'-P energy: -62.429 bonds (distance) P-C4' energy: -50.664 flat angles C4'-P-C4' energy: -57.291 flat angles P-C4'-P energy: -40.694 tors. eta vs tors. theta energy: -53.745 Dist. restrs. and SS energy: 2.054 (S_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: 474 Temperature: 1.300000 Total energy: -733.201912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.201912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.459734 (E_RNA) where: Base-Base interactions energy: -487.005 where: short stacking energy: -210.699 Base-Backbone interact. energy: -0.586 local terms energy: -249.869089 where: bonds (distance) C4'-P energy: -58.103 bonds (distance) P-C4' energy: -50.409 flat angles C4'-P-C4' energy: -58.975 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -52.432 Dist. restrs. and SS energy: 4.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -740.469379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.469379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.442009 (E_RNA) where: Base-Base interactions energy: -494.845 where: short stacking energy: -200.305 Base-Backbone interact. energy: -1.328 local terms energy: -246.269045 where: bonds (distance) C4'-P energy: -55.414 bonds (distance) P-C4' energy: -54.445 flat angles C4'-P-C4' energy: -48.670 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -53.611 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. 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: -1148.476126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.476126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.219209 (E_RNA) where: Base-Base interactions energy: -808.299 where: short stacking energy: -329.999 Base-Backbone interact. energy: -1.348 local terms energy: -345.572815 where: bonds (distance) C4'-P energy: -58.452 bonds (distance) P-C4' energy: -67.413 flat angles C4'-P-C4' energy: -74.932 flat angles P-C4'-P energy: -52.371 tors. eta vs tors. theta energy: -92.404 Dist. restrs. and SS energy: 6.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1107.431809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.431809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.385439 (E_RNA) where: Base-Base interactions energy: -766.806 where: short stacking energy: -315.701 Base-Backbone interact. energy: -0.428 local terms energy: -346.150941 where: bonds (distance) C4'-P energy: -56.841 bonds (distance) P-C4' energy: -63.876 flat angles C4'-P-C4' energy: -72.447 flat angles P-C4'-P energy: -57.832 tors. eta vs tors. theta energy: -95.156 Dist. restrs. and SS energy: 5.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1053.894875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.894875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.140194 (E_RNA) where: Base-Base interactions energy: -730.994 where: short stacking energy: -315.305 Base-Backbone interact. energy: 0.186 local terms energy: -328.332247 where: bonds (distance) C4'-P energy: -54.884 bonds (distance) P-C4' energy: -58.519 flat angles C4'-P-C4' energy: -72.210 flat angles P-C4'-P energy: -46.040 tors. eta vs tors. theta energy: -96.680 Dist. restrs. and SS energy: 5.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -984.979771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.979771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.604551 (E_RNA) where: Base-Base interactions energy: -690.835 where: short stacking energy: -299.491 Base-Backbone interact. energy: -2.080 local terms energy: -298.689340 where: bonds (distance) C4'-P energy: -55.979 bonds (distance) P-C4' energy: -48.479 flat angles C4'-P-C4' energy: -64.317 flat angles P-C4'-P energy: -46.290 tors. eta vs tors. theta energy: -83.624 Dist. restrs. and SS energy: 6.625 (S_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: 475 Temperature: 1.100000 Total energy: -939.288895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.288895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.181411 (E_RNA) where: Base-Base interactions energy: -664.131 where: short stacking energy: -285.259 Base-Backbone interact. energy: -2.463 local terms energy: -274.587390 where: bonds (distance) C4'-P energy: -46.958 bonds (distance) P-C4' energy: -57.245 flat angles C4'-P-C4' energy: -64.446 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -78.797 Dist. restrs. and SS energy: 1.893 (S_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: -911.095632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.095632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.712713 (E_RNA) where: Base-Base interactions energy: -603.526 where: short stacking energy: -271.666 Base-Backbone interact. energy: -1.319 local terms energy: -313.867776 where: bonds (distance) C4'-P energy: -61.370 bonds (distance) P-C4' energy: -67.270 flat angles C4'-P-C4' energy: -63.750 flat angles P-C4'-P energy: -39.551 tors. eta vs tors. theta energy: -81.927 Dist. restrs. and SS energy: 7.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -899.198310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.198310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.091647 (E_RNA) where: Base-Base interactions energy: -604.162 where: short stacking energy: -261.015 Base-Backbone interact. energy: -1.458 local terms energy: -299.471566 where: bonds (distance) C4'-P energy: -47.936 bonds (distance) P-C4' energy: -60.095 flat angles C4'-P-C4' energy: -71.565 flat angles P-C4'-P energy: -46.933 tors. eta vs tors. theta energy: -72.943 Dist. restrs. and SS energy: 5.893 (S_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: 475 Temperature: 1.250000 Total energy: -758.730782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.730782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.706023 (E_RNA) where: Base-Base interactions energy: -505.704 where: short stacking energy: -220.539 Base-Backbone interact. energy: -2.042 local terms energy: -257.960408 where: bonds (distance) C4'-P energy: -41.898 bonds (distance) P-C4' energy: -58.422 flat angles C4'-P-C4' energy: -67.635 flat angles P-C4'-P energy: -36.082 tors. eta vs tors. theta energy: -53.923 Dist. restrs. and SS energy: 6.975 (S_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: 475 Temperature: 1.300000 Total energy: -763.105293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.105293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.545469 (E_RNA) where: Base-Base interactions energy: -530.248 where: short stacking energy: -206.000 Base-Backbone interact. energy: -1.294 local terms energy: -233.003572 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -58.391 flat angles C4'-P-C4' energy: -53.536 flat angles P-C4'-P energy: -43.961 tors. eta vs tors. theta energy: -44.209 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -724.862331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.862331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.459001 (E_RNA) where: Base-Base interactions energy: -466.582 where: short stacking energy: -198.347 Base-Backbone interact. energy: -2.035 local terms energy: -260.841853 where: bonds (distance) C4'-P energy: -64.331 bonds (distance) P-C4' energy: -54.728 flat angles C4'-P-C4' energy: -53.881 flat angles P-C4'-P energy: -37.716 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 4.597 (S_DIST_RNA) chem. 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: -1149.274008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.274008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.365430 (E_RNA) where: Base-Base interactions energy: -805.006 where: short stacking energy: -332.131 Base-Backbone interact. energy: -0.404 local terms energy: -349.954770 where: bonds (distance) C4'-P energy: -61.990 bonds (distance) P-C4' energy: -63.293 flat angles C4'-P-C4' energy: -75.660 flat angles P-C4'-P energy: -52.163 tors. eta vs tors. theta energy: -96.849 Dist. restrs. and SS energy: 6.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1115.565656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.565656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.871024 (E_RNA) where: Base-Base interactions energy: -795.352 where: short stacking energy: -307.225 Base-Backbone interact. energy: -1.593 local terms energy: -324.925714 where: bonds (distance) C4'-P energy: -54.761 bonds (distance) P-C4' energy: -67.958 flat angles C4'-P-C4' energy: -60.739 flat angles P-C4'-P energy: -49.254 tors. eta vs tors. theta energy: -92.214 Dist. restrs. and SS energy: 6.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1065.797794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.797794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.417435 (E_RNA) where: Base-Base interactions energy: -734.353 where: short stacking energy: -317.036 Base-Backbone interact. energy: 1.126 local terms energy: -339.190153 where: bonds (distance) C4'-P energy: -62.843 bonds (distance) P-C4' energy: -59.047 flat angles C4'-P-C4' energy: -68.680 flat angles P-C4'-P energy: -47.834 tors. eta vs tors. theta energy: -100.787 Dist. restrs. and SS energy: 6.620 (S_DIST_RNA) chem. 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: -987.080715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.080715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.357050 (E_RNA) where: Base-Base interactions energy: -674.572 where: short stacking energy: -303.106 Base-Backbone interact. energy: 3.305 local terms energy: -323.089633 where: bonds (distance) C4'-P energy: -58.108 bonds (distance) P-C4' energy: -63.434 flat angles C4'-P-C4' energy: -68.939 flat angles P-C4'-P energy: -48.061 tors. eta vs tors. theta energy: -84.548 Dist. restrs. and SS energy: 7.276 (S_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: 476 Temperature: 1.100000 Total energy: -955.907021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.907021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.700725 (E_RNA) where: Base-Base interactions energy: -645.119 where: short stacking energy: -270.600 Base-Backbone interact. energy: -2.569 local terms energy: -310.012735 where: bonds (distance) C4'-P energy: -64.128 bonds (distance) P-C4' energy: -66.453 flat angles C4'-P-C4' energy: -63.015 flat angles P-C4'-P energy: -43.217 tors. eta vs tors. theta energy: -73.200 Dist. restrs. and SS energy: 1.794 (S_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: 476 Temperature: 1.150000 Total energy: -892.942159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.942159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.910812 (E_RNA) where: Base-Base interactions energy: -604.577 where: short stacking energy: -266.135 Base-Backbone interact. energy: -1.258 local terms energy: -294.075775 where: bonds (distance) C4'-P energy: -54.393 bonds (distance) P-C4' energy: -67.082 flat angles C4'-P-C4' energy: -63.800 flat angles P-C4'-P energy: -37.006 tors. eta vs tors. theta energy: -71.795 Dist. restrs. and SS energy: 6.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -891.549921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.549921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.879091 (E_RNA) where: Base-Base interactions energy: -620.337 where: short stacking energy: -251.570 Base-Backbone interact. energy: -0.157 local terms energy: -278.385192 where: bonds (distance) C4'-P energy: -55.696 bonds (distance) P-C4' energy: -53.069 flat angles C4'-P-C4' energy: -57.878 flat angles P-C4'-P energy: -49.556 tors. eta vs tors. theta energy: -62.187 Dist. restrs. and SS energy: 7.329 (S_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: 476 Temperature: 1.250000 Total energy: -778.581263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.581263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.298956 (E_RNA) where: Base-Base interactions energy: -521.123 where: short stacking energy: -233.519 Base-Backbone interact. energy: -2.775 local terms energy: -256.401659 where: bonds (distance) C4'-P energy: -53.088 bonds (distance) P-C4' energy: -57.109 flat angles C4'-P-C4' energy: -56.892 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -59.806 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -730.491141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.491141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.789883 (E_RNA) where: Base-Base interactions energy: -503.506 where: short stacking energy: -198.816 Base-Backbone interact. energy: -0.536 local terms energy: -228.747409 where: bonds (distance) C4'-P energy: -45.518 bonds (distance) P-C4' energy: -58.249 flat angles C4'-P-C4' energy: -47.225 flat angles P-C4'-P energy: -35.588 tors. eta vs tors. theta energy: -42.166 Dist. restrs. and SS energy: 2.299 (S_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: 476 Temperature: 1.350000 Total energy: -675.922801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.922801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.122823 (E_RNA) where: Base-Base interactions energy: -461.808 where: short stacking energy: -193.185 Base-Backbone interact. energy: -2.484 local terms energy: -218.831521 where: bonds (distance) C4'-P energy: -51.150 bonds (distance) P-C4' energy: -56.367 flat angles C4'-P-C4' energy: -44.312 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -49.154 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: 477 Temperature: 0.900000 Total energy: -1151.865306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.865306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.982980 (E_RNA) where: Base-Base interactions energy: -814.814 where: short stacking energy: -335.740 Base-Backbone interact. energy: -2.539 local terms energy: -339.629828 where: bonds (distance) C4'-P energy: -57.888 bonds (distance) P-C4' energy: -65.118 flat angles C4'-P-C4' energy: -70.383 flat angles P-C4'-P energy: -48.649 tors. eta vs tors. theta energy: -97.592 Dist. restrs. and SS energy: 5.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1064.043913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.043913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.160774 (E_RNA) where: Base-Base interactions energy: -751.697 where: short stacking energy: -338.585 Base-Backbone interact. energy: -0.901 local terms energy: -318.562653 where: bonds (distance) C4'-P energy: -56.836 bonds (distance) P-C4' energy: -56.627 flat angles C4'-P-C4' energy: -68.109 flat angles P-C4'-P energy: -48.024 tors. eta vs tors. theta energy: -88.966 Dist. restrs. and SS energy: 7.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1076.215160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.215160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.126751 (E_RNA) where: Base-Base interactions energy: -756.500 where: short stacking energy: -299.717 Base-Backbone interact. energy: -0.661 local terms energy: -324.966492 where: bonds (distance) C4'-P energy: -57.228 bonds (distance) P-C4' energy: -62.480 flat angles C4'-P-C4' energy: -66.861 flat angles P-C4'-P energy: -52.508 tors. eta vs tors. theta energy: -85.889 Dist. restrs. and SS energy: 5.912 (S_DIST_RNA) chem. 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: -993.412214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.412214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.269939 (E_RNA) where: Base-Base interactions energy: -672.374 where: short stacking energy: -295.075 Base-Backbone interact. energy: -1.479 local terms energy: -326.416611 where: bonds (distance) C4'-P energy: -61.734 bonds (distance) P-C4' energy: -72.761 flat angles C4'-P-C4' energy: -69.916 flat angles P-C4'-P energy: -45.311 tors. eta vs tors. theta energy: -76.695 Dist. restrs. and SS energy: 6.858 (S_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: 477 Temperature: 1.100000 Total energy: -951.102515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.102515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.311510 (E_RNA) where: Base-Base interactions energy: -646.496 where: short stacking energy: -278.861 Base-Backbone interact. energy: -0.305 local terms energy: -306.510486 where: bonds (distance) C4'-P energy: -62.529 bonds (distance) P-C4' energy: -49.846 flat angles C4'-P-C4' energy: -69.621 flat angles P-C4'-P energy: -48.114 tors. eta vs tors. theta energy: -76.401 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -930.726606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.726606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.000168 (E_RNA) where: Base-Base interactions energy: -616.739 where: short stacking energy: -265.624 Base-Backbone interact. energy: -0.963 local terms energy: -319.298806 where: bonds (distance) C4'-P energy: -58.742 bonds (distance) P-C4' energy: -67.908 flat angles C4'-P-C4' energy: -75.168 flat angles P-C4'-P energy: -40.422 tors. eta vs tors. theta energy: -77.058 Dist. restrs. and SS energy: 6.274 (S_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: 477 Temperature: 1.200000 Total energy: -884.084285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.084285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.674889 (E_RNA) where: Base-Base interactions energy: -616.194 where: short stacking energy: -250.041 Base-Backbone interact. energy: 1.053 local terms energy: -274.533738 where: bonds (distance) C4'-P energy: -46.478 bonds (distance) P-C4' energy: -57.960 flat angles C4'-P-C4' energy: -69.601 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -72.174 Dist. restrs. and SS energy: 5.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -769.479383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.479383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.427867 (E_RNA) where: Base-Base interactions energy: -519.779 where: short stacking energy: -204.945 Base-Backbone interact. energy: 2.709 local terms energy: -253.358150 where: bonds (distance) C4'-P energy: -53.969 bonds (distance) P-C4' energy: -56.282 flat angles C4'-P-C4' energy: -56.038 flat angles P-C4'-P energy: -40.529 tors. eta vs tors. theta energy: -46.541 Dist. restrs. and SS energy: 0.948 (S_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: -754.963051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.963051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.734568 (E_RNA) where: Base-Base interactions energy: -508.094 where: short stacking energy: -214.539 Base-Backbone interact. energy: -0.513 local terms energy: -257.127686 where: bonds (distance) C4'-P energy: -51.959 bonds (distance) P-C4' energy: -54.535 flat angles C4'-P-C4' energy: -60.334 flat angles P-C4'-P energy: -35.536 tors. eta vs tors. theta energy: -54.764 Dist. restrs. and SS energy: 10.772 (S_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: 477 Temperature: 1.350000 Total energy: -659.366372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.366372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.070852 (E_RNA) where: Base-Base interactions energy: -436.880 where: short stacking energy: -169.557 Base-Backbone interact. energy: -1.168 local terms energy: -230.022826 where: bonds (distance) C4'-P energy: -65.675 bonds (distance) P-C4' energy: -61.823 flat angles C4'-P-C4' energy: -42.268 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -33.191 Dist. restrs. and SS energy: 8.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1160.419276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.419276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.699297 (E_RNA) where: Base-Base interactions energy: -826.574 where: short stacking energy: -330.632 Base-Backbone interact. energy: -2.423 local terms energy: -338.702270 where: bonds (distance) C4'-P energy: -59.079 bonds (distance) P-C4' energy: -76.874 flat angles C4'-P-C4' energy: -64.042 flat angles P-C4'-P energy: -43.116 tors. eta vs tors. theta energy: -95.591 Dist. restrs. and SS energy: 7.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1063.301505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.301505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.186887 (E_RNA) where: Base-Base interactions energy: -717.427 where: short stacking energy: -306.829 Base-Backbone interact. energy: 0.038 local terms energy: -350.798126 where: bonds (distance) C4'-P energy: -62.872 bonds (distance) P-C4' energy: -72.325 flat angles C4'-P-C4' energy: -73.602 flat angles P-C4'-P energy: -51.595 tors. eta vs tors. theta energy: -90.404 Dist. restrs. and SS energy: 4.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1056.892074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.892074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.446933 (E_RNA) where: Base-Base interactions energy: -745.083 where: short stacking energy: -303.391 Base-Backbone interact. energy: -0.792 local terms energy: -317.572190 where: bonds (distance) C4'-P energy: -61.863 bonds (distance) P-C4' energy: -58.162 flat angles C4'-P-C4' energy: -71.248 flat angles P-C4'-P energy: -48.461 tors. eta vs tors. theta energy: -77.838 Dist. restrs. and SS energy: 6.555 (S_DIST_RNA) chem. 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: -978.821899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.821899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.039821 (E_RNA) where: Base-Base interactions energy: -669.670 where: short stacking energy: -277.466 Base-Backbone interact. energy: -1.174 local terms energy: -315.196166 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -69.031 flat angles C4'-P-C4' energy: -68.414 flat angles P-C4'-P energy: -45.107 tors. eta vs tors. theta energy: -86.403 Dist. restrs. and SS energy: 7.218 (S_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: 478 Temperature: 1.100000 Total energy: -935.132174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.132174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.881233 (E_RNA) where: Base-Base interactions energy: -634.864 where: short stacking energy: -259.537 Base-Backbone interact. energy: 3.526 local terms energy: -305.543931 where: bonds (distance) C4'-P energy: -64.633 bonds (distance) P-C4' energy: -50.950 flat angles C4'-P-C4' energy: -67.329 flat angles P-C4'-P energy: -50.800 tors. eta vs tors. theta energy: -71.831 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -944.933020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.933020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.786546 (E_RNA) where: Base-Base interactions energy: -646.207 where: short stacking energy: -293.457 Base-Backbone interact. energy: -0.485 local terms energy: -304.094592 where: bonds (distance) C4'-P energy: -59.121 bonds (distance) P-C4' energy: -53.514 flat angles C4'-P-C4' energy: -68.750 flat angles P-C4'-P energy: -45.115 tors. eta vs tors. theta energy: -77.595 Dist. restrs. and SS energy: 5.854 (S_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: 478 Temperature: 1.200000 Total energy: -871.047334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.047334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.379102 (E_RNA) where: Base-Base interactions energy: -609.699 where: short stacking energy: -254.883 Base-Backbone interact. energy: -1.113 local terms energy: -266.567407 where: bonds (distance) C4'-P energy: -42.920 bonds (distance) P-C4' energy: -47.187 flat angles C4'-P-C4' energy: -65.756 flat angles P-C4'-P energy: -41.400 tors. eta vs tors. theta energy: -69.304 Dist. restrs. and SS energy: 6.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -782.727542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.727542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.399352 (E_RNA) where: Base-Base interactions energy: -511.597 where: short stacking energy: -216.955 Base-Backbone interact. energy: -1.774 local terms energy: -273.028005 where: bonds (distance) C4'-P energy: -61.393 bonds (distance) P-C4' energy: -54.085 flat angles C4'-P-C4' energy: -60.680 flat angles P-C4'-P energy: -40.324 tors. eta vs tors. theta energy: -56.545 Dist. restrs. and SS energy: 3.672 (S_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: 478 Temperature: 1.300000 Total energy: -752.416348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.416348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.027123 (E_RNA) where: Base-Base interactions energy: -507.096 where: short stacking energy: -212.182 Base-Backbone interact. energy: 0.915 local terms energy: -249.846459 where: bonds (distance) C4'-P energy: -59.875 bonds (distance) P-C4' energy: -52.363 flat angles C4'-P-C4' energy: -51.618 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 3.611 (S_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: 478 Temperature: 1.350000 Total energy: -726.090429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.090429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.536067 (E_RNA) where: Base-Base interactions energy: -506.413 where: short stacking energy: -197.968 Base-Backbone interact. energy: -0.531 local terms energy: -221.592387 where: bonds (distance) C4'-P energy: -51.676 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -49.257 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -44.281 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1158.883332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.883332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.877129 (E_RNA) where: Base-Base interactions energy: -821.740 where: short stacking energy: -320.784 Base-Backbone interact. energy: -2.762 local terms energy: -341.375577 where: bonds (distance) C4'-P energy: -59.985 bonds (distance) P-C4' energy: -65.016 flat angles C4'-P-C4' energy: -76.638 flat angles P-C4'-P energy: -47.839 tors. eta vs tors. theta energy: -91.898 Dist. restrs. and SS energy: 6.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1104.193423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.193423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.867418 (E_RNA) where: Base-Base interactions energy: -775.860 where: short stacking energy: -320.666 Base-Backbone interact. energy: -1.795 local terms energy: -333.211863 where: bonds (distance) C4'-P energy: -60.917 bonds (distance) P-C4' energy: -58.244 flat angles C4'-P-C4' energy: -73.565 flat angles P-C4'-P energy: -44.136 tors. eta vs tors. theta energy: -96.349 Dist. restrs. and SS energy: 6.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1063.498691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.498691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.120449 (E_RNA) where: Base-Base interactions energy: -737.860 where: short stacking energy: -291.693 Base-Backbone interact. energy: 1.402 local terms energy: -333.662342 where: bonds (distance) C4'-P energy: -61.671 bonds (distance) P-C4' energy: -55.531 flat angles C4'-P-C4' energy: -75.783 flat angles P-C4'-P energy: -53.625 tors. eta vs tors. theta energy: -87.053 Dist. restrs. and SS energy: 6.622 (S_DIST_RNA) chem. 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: -999.007566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.007566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.140304 (E_RNA) where: Base-Base interactions energy: -673.368 where: short stacking energy: -289.952 Base-Backbone interact. energy: -1.049 local terms energy: -331.723329 where: bonds (distance) C4'-P energy: -55.689 bonds (distance) P-C4' energy: -74.553 flat angles C4'-P-C4' energy: -74.061 flat angles P-C4'-P energy: -41.168 tors. eta vs tors. theta energy: -86.253 Dist. restrs. and SS energy: 7.133 (S_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: 479 Temperature: 1.100000 Total energy: -937.930483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.930483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.462896 (E_RNA) where: Base-Base interactions energy: -630.829 where: short stacking energy: -261.873 Base-Backbone interact. energy: -0.670 local terms energy: -308.964112 where: bonds (distance) C4'-P energy: -58.509 bonds (distance) P-C4' energy: -65.340 flat angles C4'-P-C4' energy: -71.067 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -81.030 Dist. restrs. and SS energy: 2.532 (S_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: -929.078781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.078781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.660215 (E_RNA) where: Base-Base interactions energy: -631.646 where: short stacking energy: -264.713 Base-Backbone interact. energy: 5.135 local terms energy: -309.149503 where: bonds (distance) C4'-P energy: -58.221 bonds (distance) P-C4' energy: -55.204 flat angles C4'-P-C4' energy: -75.069 flat angles P-C4'-P energy: -45.799 tors. eta vs tors. theta energy: -74.856 Dist. restrs. and SS energy: 6.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -879.963141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.963141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.230768 (E_RNA) where: Base-Base interactions energy: -614.888 where: short stacking energy: -261.863 Base-Backbone interact. energy: 2.072 local terms energy: -273.414974 where: bonds (distance) C4'-P energy: -49.079 bonds (distance) P-C4' energy: -56.169 flat angles C4'-P-C4' energy: -59.828 flat angles P-C4'-P energy: -34.477 tors. eta vs tors. theta energy: -73.862 Dist. restrs. and SS energy: 6.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -768.391466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.391466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.813869 (E_RNA) where: Base-Base interactions energy: -504.722 where: short stacking energy: -213.048 Base-Backbone interact. energy: -2.002 local terms energy: -265.089712 where: bonds (distance) C4'-P energy: -63.096 bonds (distance) P-C4' energy: -58.595 flat angles C4'-P-C4' energy: -54.627 flat angles P-C4'-P energy: -42.765 tors. eta vs tors. theta energy: -46.006 Dist. restrs. and SS energy: 3.422 (S_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: 479 Temperature: 1.300000 Total energy: -721.908105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.908105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.114812 (E_RNA) where: Base-Base interactions energy: -488.183 where: short stacking energy: -205.378 Base-Backbone interact. energy: 0.715 local terms energy: -235.647196 where: bonds (distance) C4'-P energy: -48.294 bonds (distance) P-C4' energy: -48.623 flat angles C4'-P-C4' energy: -54.765 flat angles P-C4'-P energy: -36.931 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: 1.207 (S_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: 479 Temperature: 1.350000 Total energy: -773.145147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.145147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.833490 (E_RNA) where: Base-Base interactions energy: -520.970 where: short stacking energy: -204.391 Base-Backbone interact. energy: 0.126 local terms energy: -253.989192 where: bonds (distance) C4'-P energy: -53.906 bonds (distance) P-C4' energy: -51.024 flat angles C4'-P-C4' energy: -53.907 flat angles P-C4'-P energy: -38.341 tors. eta vs tors. theta energy: -56.811 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1158.411055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.411055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.536139 (E_RNA) where: Base-Base interactions energy: -813.993 where: short stacking energy: -320.129 Base-Backbone interact. energy: -2.778 local terms energy: -348.764968 where: bonds (distance) C4'-P energy: -65.370 bonds (distance) P-C4' energy: -62.362 flat angles C4'-P-C4' energy: -73.922 flat angles P-C4'-P energy: -56.566 tors. eta vs tors. theta energy: -90.543 Dist. restrs. and SS energy: 7.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1122.946558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.946558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.676359 (E_RNA) where: Base-Base interactions energy: -772.234 where: short stacking energy: -311.355 Base-Backbone interact. energy: -0.151 local terms energy: -356.291154 where: bonds (distance) C4'-P energy: -68.865 bonds (distance) P-C4' energy: -62.211 flat angles C4'-P-C4' energy: -76.974 flat angles P-C4'-P energy: -52.995 tors. eta vs tors. theta energy: -95.246 Dist. restrs. and SS energy: 5.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1067.220832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.220832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.519175 (E_RNA) where: Base-Base interactions energy: -744.926 where: short stacking energy: -316.624 Base-Backbone interact. energy: -0.679 local terms energy: -328.914622 where: bonds (distance) C4'-P energy: -62.398 bonds (distance) P-C4' energy: -58.570 flat angles C4'-P-C4' energy: -68.777 flat angles P-C4'-P energy: -46.046 tors. eta vs tors. theta energy: -93.124 Dist. restrs. and SS energy: 7.298 (S_DIST_RNA) chem. 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: -973.358500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.358500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.097977 (E_RNA) where: Base-Base interactions energy: -659.603 where: short stacking energy: -283.252 Base-Backbone interact. energy: 0.654 local terms energy: -321.148637 where: bonds (distance) C4'-P energy: -65.562 bonds (distance) P-C4' energy: -60.535 flat angles C4'-P-C4' energy: -65.627 flat angles P-C4'-P energy: -47.483 tors. eta vs tors. theta energy: -81.941 Dist. restrs. and SS energy: 6.739 (S_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: -935.607295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.607295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.413554 (E_RNA) where: Base-Base interactions energy: -633.881 where: short stacking energy: -282.552 Base-Backbone interact. energy: -0.123 local terms energy: -309.409673 where: bonds (distance) C4'-P energy: -56.479 bonds (distance) P-C4' energy: -61.945 flat angles C4'-P-C4' energy: -64.194 flat angles P-C4'-P energy: -48.104 tors. eta vs tors. theta energy: -78.688 Dist. restrs. and SS energy: 7.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -917.246724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.246724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.822800 (E_RNA) where: Base-Base interactions energy: -619.718 where: short stacking energy: -265.776 Base-Backbone interact. energy: -2.469 local terms energy: -296.636587 where: bonds (distance) C4'-P energy: -62.324 bonds (distance) P-C4' energy: -60.771 flat angles C4'-P-C4' energy: -62.443 flat angles P-C4'-P energy: -35.904 tors. eta vs tors. theta energy: -75.195 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -905.943843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.943843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.738341 (E_RNA) where: Base-Base interactions energy: -627.227 where: short stacking energy: -248.789 Base-Backbone interact. energy: -0.857 local terms energy: -283.654842 where: bonds (distance) C4'-P energy: -45.274 bonds (distance) P-C4' energy: -57.827 flat angles C4'-P-C4' energy: -59.325 flat angles P-C4'-P energy: -45.901 tors. eta vs tors. theta energy: -75.328 Dist. restrs. and SS energy: 5.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -757.018378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.018378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.277647 (E_RNA) where: Base-Base interactions energy: -495.319 where: short stacking energy: -210.397 Base-Backbone interact. energy: -0.892 local terms energy: -267.066315 where: bonds (distance) C4'-P energy: -55.073 bonds (distance) P-C4' energy: -65.519 flat angles C4'-P-C4' energy: -58.766 flat angles P-C4'-P energy: -40.828 tors. eta vs tors. theta energy: -46.880 Dist. restrs. and SS energy: 6.259 (S_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: 480 Temperature: 1.300000 Total energy: -802.737233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.737233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.863309 (E_RNA) where: Base-Base interactions energy: -539.937 where: short stacking energy: -231.654 Base-Backbone interact. energy: 1.349 local terms energy: -264.275621 where: bonds (distance) C4'-P energy: -59.360 bonds (distance) P-C4' energy: -51.031 flat angles C4'-P-C4' energy: -67.906 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -55.872 Dist. restrs. and SS energy: 0.126 (S_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: -743.518155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.518155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.298576 (E_RNA) where: Base-Base interactions energy: -504.637 where: short stacking energy: -216.247 Base-Backbone interact. energy: 3.365 local terms energy: -244.026984 where: bonds (distance) C4'-P energy: -52.154 bonds (distance) P-C4' energy: -59.471 flat angles C4'-P-C4' energy: -62.871 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1162.202902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.202902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.543873 (E_RNA) where: Base-Base interactions energy: -799.259 where: short stacking energy: -331.271 Base-Backbone interact. energy: -0.533 local terms energy: -368.751453 where: bonds (distance) C4'-P energy: -67.869 bonds (distance) P-C4' energy: -72.221 flat angles C4'-P-C4' energy: -77.736 flat angles P-C4'-P energy: -54.825 tors. eta vs tors. theta energy: -96.100 Dist. restrs. and SS energy: 6.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1102.359140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.359140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.452067 (E_RNA) where: Base-Base interactions energy: -761.716 where: short stacking energy: -332.946 Base-Backbone interact. energy: -1.046 local terms energy: -346.690064 where: bonds (distance) C4'-P energy: -59.055 bonds (distance) P-C4' energy: -61.615 flat angles C4'-P-C4' energy: -72.882 flat angles P-C4'-P energy: -48.602 tors. eta vs tors. theta energy: -104.536 Dist. restrs. and SS energy: 7.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1087.613048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.613048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.282697 (E_RNA) where: Base-Base interactions energy: -763.914 where: short stacking energy: -311.577 Base-Backbone interact. energy: -2.727 local terms energy: -327.642023 where: bonds (distance) C4'-P energy: -61.595 bonds (distance) P-C4' energy: -54.891 flat angles C4'-P-C4' energy: -66.938 flat angles P-C4'-P energy: -50.199 tors. eta vs tors. theta energy: -94.019 Dist. restrs. and SS energy: 6.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -979.947437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.947437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.743364 (E_RNA) where: Base-Base interactions energy: -663.671 where: short stacking energy: -298.404 Base-Backbone interact. energy: -1.474 local terms energy: -320.598889 where: bonds (distance) C4'-P energy: -61.748 bonds (distance) P-C4' energy: -67.784 flat angles C4'-P-C4' energy: -59.637 flat angles P-C4'-P energy: -45.324 tors. eta vs tors. theta energy: -86.106 Dist. restrs. and SS energy: 5.796 (S_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: 481 Temperature: 1.100000 Total energy: -950.985543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.985543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.861984 (E_RNA) where: Base-Base interactions energy: -654.388 where: short stacking energy: -292.738 Base-Backbone interact. energy: -1.614 local terms energy: -300.859655 where: bonds (distance) C4'-P energy: -60.466 bonds (distance) P-C4' energy: -54.636 flat angles C4'-P-C4' energy: -68.355 flat angles P-C4'-P energy: -31.873 tors. eta vs tors. theta energy: -85.529 Dist. restrs. and SS energy: 5.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -924.495280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.495280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.555854 (E_RNA) where: Base-Base interactions energy: -622.963 where: short stacking energy: -267.048 Base-Backbone interact. energy: -1.998 local terms energy: -301.595332 where: bonds (distance) C4'-P energy: -60.164 bonds (distance) P-C4' energy: -66.460 flat angles C4'-P-C4' energy: -64.025 flat angles P-C4'-P energy: -38.219 tors. eta vs tors. theta energy: -72.728 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -919.858937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.858937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.125100 (E_RNA) where: Base-Base interactions energy: -628.007 where: short stacking energy: -250.507 Base-Backbone interact. energy: -0.272 local terms energy: -297.845960 where: bonds (distance) C4'-P energy: -56.505 bonds (distance) P-C4' energy: -63.779 flat angles C4'-P-C4' energy: -62.665 flat angles P-C4'-P energy: -45.265 tors. eta vs tors. theta energy: -69.632 Dist. restrs. and SS energy: 6.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -816.440356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.440356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.190176 (E_RNA) where: Base-Base interactions energy: -542.547 where: short stacking energy: -232.353 Base-Backbone interact. energy: -0.484 local terms energy: -274.159775 where: bonds (distance) C4'-P energy: -60.469 bonds (distance) P-C4' energy: -58.121 flat angles C4'-P-C4' energy: -62.537 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -59.033 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -739.190412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.190412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.771361 (E_RNA) where: Base-Base interactions energy: -499.576 where: short stacking energy: -214.298 Base-Backbone interact. energy: -0.148 local terms energy: -244.047600 where: bonds (distance) C4'-P energy: -49.260 bonds (distance) P-C4' energy: -61.178 flat angles C4'-P-C4' energy: -54.972 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: 4.581 (S_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: -778.619834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.619834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.603903 (E_RNA) where: Base-Base interactions energy: -542.719 where: short stacking energy: -223.475 Base-Backbone interact. energy: 3.383 local terms energy: -240.268468 where: bonds (distance) C4'-P energy: -55.988 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -45.225 flat angles P-C4'-P energy: -39.826 tors. eta vs tors. theta energy: -53.464 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1103.493854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.493854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.468823 (E_RNA) where: Base-Base interactions energy: -759.261 where: short stacking energy: -331.317 Base-Backbone interact. energy: 0.404 local terms energy: -350.611651 where: bonds (distance) C4'-P energy: -66.016 bonds (distance) P-C4' energy: -62.881 flat angles C4'-P-C4' energy: -72.068 flat angles P-C4'-P energy: -51.035 tors. eta vs tors. theta energy: -98.612 Dist. restrs. and SS energy: 5.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1139.073770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.073770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.343801 (E_RNA) where: Base-Base interactions energy: -788.446 where: short stacking energy: -329.586 Base-Backbone interact. energy: 0.288 local terms energy: -356.185703 where: bonds (distance) C4'-P energy: -65.859 bonds (distance) P-C4' energy: -64.952 flat angles C4'-P-C4' energy: -77.939 flat angles P-C4'-P energy: -52.525 tors. eta vs tors. theta energy: -94.911 Dist. restrs. and SS energy: 5.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1075.553306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.553306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.966851 (E_RNA) where: Base-Base interactions energy: -760.009 where: short stacking energy: -304.496 Base-Backbone interact. energy: -0.404 local terms energy: -322.553957 where: bonds (distance) C4'-P energy: -57.283 bonds (distance) P-C4' energy: -58.998 flat angles C4'-P-C4' energy: -73.927 flat angles P-C4'-P energy: -43.432 tors. eta vs tors. theta energy: -88.914 Dist. restrs. and SS energy: 7.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -977.989114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.989114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.626770 (E_RNA) where: Base-Base interactions energy: -659.195 where: short stacking energy: -297.551 Base-Backbone interact. energy: -0.106 local terms energy: -325.325378 where: bonds (distance) C4'-P energy: -53.252 bonds (distance) P-C4' energy: -66.730 flat angles C4'-P-C4' energy: -77.017 flat angles P-C4'-P energy: -47.384 tors. eta vs tors. theta energy: -80.942 Dist. restrs. and SS energy: 6.638 (S_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: 482 Temperature: 1.100000 Total energy: -967.181768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.181768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.814409 (E_RNA) where: Base-Base interactions energy: -654.828 where: short stacking energy: -270.968 Base-Backbone interact. energy: -0.268 local terms energy: -314.718057 where: bonds (distance) C4'-P energy: -56.014 bonds (distance) P-C4' energy: -59.011 flat angles C4'-P-C4' energy: -67.592 flat angles P-C4'-P energy: -45.934 tors. eta vs tors. theta energy: -86.166 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -904.872078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.872078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.257599 (E_RNA) where: Base-Base interactions energy: -610.978 where: short stacking energy: -263.524 Base-Backbone interact. energy: -0.991 local terms energy: -299.289324 where: bonds (distance) C4'-P energy: -55.623 bonds (distance) P-C4' energy: -55.752 flat angles C4'-P-C4' energy: -61.730 flat angles P-C4'-P energy: -44.820 tors. eta vs tors. theta energy: -81.365 Dist. restrs. and SS energy: 6.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -894.383009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.383009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.461875 (E_RNA) where: Base-Base interactions energy: -615.288 where: short stacking energy: -258.523 Base-Backbone interact. energy: -1.117 local terms energy: -285.056802 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -59.537 flat angles C4'-P-C4' energy: -63.805 flat angles P-C4'-P energy: -47.759 tors. eta vs tors. theta energy: -66.820 Dist. restrs. and SS energy: 7.079 (S_DIST_RNA) chem. 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: -783.778850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.778850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.374128 (E_RNA) where: Base-Base interactions energy: -540.011 where: short stacking energy: -227.656 Base-Backbone interact. energy: -0.511 local terms energy: -243.852538 where: bonds (distance) C4'-P energy: -46.422 bonds (distance) P-C4' energy: -59.330 flat angles C4'-P-C4' energy: -58.782 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.595 (S_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: -782.026645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.026645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.080041 (E_RNA) where: Base-Base interactions energy: -524.547 where: short stacking energy: -220.314 Base-Backbone interact. energy: -0.778 local terms energy: -257.754807 where: bonds (distance) C4'-P energy: -47.625 bonds (distance) P-C4' energy: -56.489 flat angles C4'-P-C4' energy: -56.080 flat angles P-C4'-P energy: -42.950 tors. eta vs tors. theta energy: -54.611 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -743.161090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.161090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.169990 (E_RNA) where: Base-Base interactions energy: -504.476 where: short stacking energy: -216.321 Base-Backbone interact. energy: -0.546 local terms energy: -240.148428 where: bonds (distance) C4'-P energy: -53.625 bonds (distance) P-C4' energy: -48.194 flat angles C4'-P-C4' energy: -50.820 flat angles P-C4'-P energy: -36.662 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1094.789362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.789362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.139230 (E_RNA) where: Base-Base interactions energy: -752.912 where: short stacking energy: -330.232 Base-Backbone interact. energy: -1.434 local terms energy: -345.793254 where: bonds (distance) C4'-P energy: -52.942 bonds (distance) P-C4' energy: -59.116 flat angles C4'-P-C4' energy: -80.035 flat angles P-C4'-P energy: -53.137 tors. eta vs tors. theta energy: -100.562 Dist. restrs. and SS energy: 5.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1142.056906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.056906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.834159 (E_RNA) where: Base-Base interactions energy: -791.829 where: short stacking energy: -318.923 Base-Backbone interact. energy: -1.228 local terms energy: -354.777045 where: bonds (distance) C4'-P energy: -64.313 bonds (distance) P-C4' energy: -64.109 flat angles C4'-P-C4' energy: -78.202 flat angles P-C4'-P energy: -48.763 tors. eta vs tors. theta energy: -99.389 Dist. restrs. and SS energy: 5.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1076.954448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.954448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.043504 (E_RNA) where: Base-Base interactions energy: -750.447 where: short stacking energy: -317.788 Base-Backbone interact. energy: -1.403 local terms energy: -330.193529 where: bonds (distance) C4'-P energy: -56.867 bonds (distance) P-C4' energy: -62.419 flat angles C4'-P-C4' energy: -78.260 flat angles P-C4'-P energy: -46.456 tors. eta vs tors. theta energy: -86.192 Dist. restrs. and SS energy: 5.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -1002.195682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.195682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.894942 (E_RNA) where: Base-Base interactions energy: -678.679 where: short stacking energy: -307.566 Base-Backbone interact. energy: 0.794 local terms energy: -331.010067 where: bonds (distance) C4'-P energy: -57.185 bonds (distance) P-C4' energy: -65.391 flat angles C4'-P-C4' energy: -74.893 flat angles P-C4'-P energy: -40.994 tors. eta vs tors. theta energy: -92.547 Dist. restrs. and SS energy: 6.699 (S_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: 483 Temperature: 1.100000 Total energy: -968.391570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.391570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.041208 (E_RNA) where: Base-Base interactions energy: -668.066 where: short stacking energy: -275.985 Base-Backbone interact. energy: -1.034 local terms energy: -300.940640 where: bonds (distance) C4'-P energy: -59.819 bonds (distance) P-C4' energy: -55.788 flat angles C4'-P-C4' energy: -67.242 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -81.684 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -949.702170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.702170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.693802 (E_RNA) where: Base-Base interactions energy: -661.614 where: short stacking energy: -298.516 Base-Backbone interact. energy: 2.030 local terms energy: -297.109928 where: bonds (distance) C4'-P energy: -63.624 bonds (distance) P-C4' energy: -44.437 flat angles C4'-P-C4' energy: -63.880 flat angles P-C4'-P energy: -45.060 tors. eta vs tors. theta energy: -80.109 Dist. restrs. and SS energy: 6.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -907.072144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.072144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.465653 (E_RNA) where: Base-Base interactions energy: -608.535 where: short stacking energy: -264.809 Base-Backbone interact. energy: 2.551 local terms energy: -307.481774 where: bonds (distance) C4'-P energy: -52.377 bonds (distance) P-C4' energy: -60.796 flat angles C4'-P-C4' energy: -65.804 flat angles P-C4'-P energy: -48.047 tors. eta vs tors. theta energy: -80.458 Dist. restrs. and SS energy: 6.394 (S_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: 483 Temperature: 1.250000 Total energy: -804.326503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.326503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.821280 (E_RNA) where: Base-Base interactions energy: -535.152 where: short stacking energy: -238.116 Base-Backbone interact. energy: -0.070 local terms energy: -270.599311 where: bonds (distance) C4'-P energy: -57.287 bonds (distance) P-C4' energy: -62.260 flat angles C4'-P-C4' energy: -54.646 flat angles P-C4'-P energy: -41.790 tors. eta vs tors. theta energy: -54.617 Dist. restrs. and SS energy: 1.495 (S_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: 483 Temperature: 1.300000 Total energy: -759.768560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.768560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.072135 (E_RNA) where: Base-Base interactions energy: -520.169 where: short stacking energy: -207.499 Base-Backbone interact. energy: -0.996 local terms energy: -238.907111 where: bonds (distance) C4'-P energy: -49.197 bonds (distance) P-C4' energy: -52.276 flat angles C4'-P-C4' energy: -52.287 flat angles P-C4'-P energy: -38.314 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -757.638619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.638619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.368668 (E_RNA) where: Base-Base interactions energy: -529.530 where: short stacking energy: -194.228 Base-Backbone interact. energy: -2.440 local terms energy: -227.399033 where: bonds (distance) C4'-P energy: -49.027 bonds (distance) P-C4' energy: -56.726 flat angles C4'-P-C4' energy: -55.940 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1146.905317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.905317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.217437 (E_RNA) where: Base-Base interactions energy: -805.075 where: short stacking energy: -322.168 Base-Backbone interact. energy: -1.156 local terms energy: -346.986332 where: bonds (distance) C4'-P energy: -56.300 bonds (distance) P-C4' energy: -62.798 flat angles C4'-P-C4' energy: -77.898 flat angles P-C4'-P energy: -54.507 tors. eta vs tors. theta energy: -95.484 Dist. restrs. and SS energy: 6.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1072.761399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.761399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.445332 (E_RNA) where: Base-Base interactions energy: -737.420 where: short stacking energy: -306.202 Base-Backbone interact. energy: -2.387 local terms energy: -338.638504 where: bonds (distance) C4'-P energy: -62.045 bonds (distance) P-C4' energy: -60.097 flat angles C4'-P-C4' energy: -74.028 flat angles P-C4'-P energy: -54.545 tors. eta vs tors. theta energy: -87.924 Dist. restrs. and SS energy: 5.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1068.217206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.217206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.416065 (E_RNA) where: Base-Base interactions energy: -764.855 where: short stacking energy: -316.026 Base-Backbone interact. energy: -0.924 local terms energy: -308.637365 where: bonds (distance) C4'-P energy: -49.590 bonds (distance) P-C4' energy: -60.594 flat angles C4'-P-C4' energy: -70.287 flat angles P-C4'-P energy: -43.265 tors. eta vs tors. theta energy: -84.901 Dist. restrs. and SS energy: 6.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -1023.181481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.181481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.658677 (E_RNA) where: Base-Base interactions energy: -703.718 where: short stacking energy: -311.803 Base-Backbone interact. energy: -0.261 local terms energy: -324.679865 where: bonds (distance) C4'-P energy: -53.188 bonds (distance) P-C4' energy: -54.619 flat angles C4'-P-C4' energy: -76.443 flat angles P-C4'-P energy: -48.747 tors. eta vs tors. theta energy: -91.683 Dist. restrs. and SS energy: 5.477 (S_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: 484 Temperature: 1.100000 Total energy: -942.415337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.415337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.147671 (E_RNA) where: Base-Base interactions energy: -636.110 where: short stacking energy: -280.819 Base-Backbone interact. energy: -1.019 local terms energy: -311.018964 where: bonds (distance) C4'-P energy: -57.987 bonds (distance) P-C4' energy: -64.435 flat angles C4'-P-C4' energy: -65.405 flat angles P-C4'-P energy: -46.940 tors. eta vs tors. theta energy: -76.253 Dist. restrs. and SS energy: 5.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -938.868544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.868544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.818406 (E_RNA) where: Base-Base interactions energy: -641.809 where: short stacking energy: -274.027 Base-Backbone interact. energy: -0.899 local terms energy: -298.109973 where: bonds (distance) C4'-P energy: -55.881 bonds (distance) P-C4' energy: -65.898 flat angles C4'-P-C4' energy: -58.116 flat angles P-C4'-P energy: -40.202 tors. eta vs tors. theta energy: -78.013 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -877.527457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.527457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.158272 (E_RNA) where: Base-Base interactions energy: -583.653 where: short stacking energy: -250.296 Base-Backbone interact. energy: -1.599 local terms energy: -297.906332 where: bonds (distance) C4'-P energy: -62.550 bonds (distance) P-C4' energy: -56.892 flat angles C4'-P-C4' energy: -68.072 flat angles P-C4'-P energy: -44.129 tors. eta vs tors. theta energy: -66.264 Dist. restrs. and SS energy: 5.631 (S_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: 484 Temperature: 1.250000 Total energy: -815.620422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.620422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.882668 (E_RNA) where: Base-Base interactions energy: -555.236 where: short stacking energy: -228.298 Base-Backbone interact. energy: -1.017 local terms energy: -261.629901 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -48.301 flat angles C4'-P-C4' energy: -62.083 flat angles P-C4'-P energy: -45.560 tors. eta vs tors. theta energy: -59.779 Dist. restrs. and SS energy: 2.262 (S_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: 484 Temperature: 1.300000 Total energy: -783.569071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.569071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.010958 (E_RNA) where: Base-Base interactions energy: -516.681 where: short stacking energy: -236.067 Base-Backbone interact. energy: 1.290 local terms energy: -268.620533 where: bonds (distance) C4'-P energy: -63.489 bonds (distance) P-C4' energy: -49.592 flat angles C4'-P-C4' energy: -55.488 flat angles P-C4'-P energy: -43.022 tors. eta vs tors. theta energy: -57.029 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -747.763031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.763031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.565963 (E_RNA) where: Base-Base interactions energy: -507.446 where: short stacking energy: -202.480 Base-Backbone interact. energy: -3.342 local terms energy: -237.778357 where: bonds (distance) C4'-P energy: -58.476 bonds (distance) P-C4' energy: -58.015 flat angles C4'-P-C4' energy: -43.582 flat angles P-C4'-P energy: -31.156 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1145.799414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.799414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.987177 (E_RNA) where: Base-Base interactions energy: -803.000 where: short stacking energy: -334.093 Base-Backbone interact. energy: -1.084 local terms energy: -348.902544 where: bonds (distance) C4'-P energy: -60.509 bonds (distance) P-C4' energy: -67.816 flat angles C4'-P-C4' energy: -74.245 flat angles P-C4'-P energy: -52.430 tors. eta vs tors. theta energy: -93.903 Dist. restrs. and SS energy: 7.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1084.728256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.728256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.894824 (E_RNA) where: Base-Base interactions energy: -758.935 where: short stacking energy: -318.598 Base-Backbone interact. energy: 1.018 local terms energy: -333.977401 where: bonds (distance) C4'-P energy: -56.979 bonds (distance) P-C4' energy: -62.967 flat angles C4'-P-C4' energy: -74.943 flat angles P-C4'-P energy: -48.607 tors. eta vs tors. theta energy: -90.481 Dist. restrs. and SS energy: 7.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1072.764890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.764890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.279236 (E_RNA) where: Base-Base interactions energy: -759.916 where: short stacking energy: -303.822 Base-Backbone interact. energy: 2.754 local terms energy: -322.117213 where: bonds (distance) C4'-P energy: -55.954 bonds (distance) P-C4' energy: -63.035 flat angles C4'-P-C4' energy: -68.518 flat angles P-C4'-P energy: -46.012 tors. eta vs tors. theta energy: -88.597 Dist. restrs. and SS energy: 6.514 (S_DIST_RNA) chem. 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: -983.683929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.683929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.717812 (E_RNA) where: Base-Base interactions energy: -684.493 where: short stacking energy: -303.495 Base-Backbone interact. energy: 0.465 local terms energy: -304.690169 where: bonds (distance) C4'-P energy: -61.684 bonds (distance) P-C4' energy: -56.499 flat angles C4'-P-C4' energy: -68.357 flat angles P-C4'-P energy: -44.221 tors. eta vs tors. theta energy: -73.929 Dist. restrs. and SS energy: 5.034 (S_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: 485 Temperature: 1.100000 Total energy: -954.105062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.105062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.126152 (E_RNA) where: Base-Base interactions energy: -654.130 where: short stacking energy: -272.461 Base-Backbone interact. energy: 0.035 local terms energy: -306.031214 where: bonds (distance) C4'-P energy: -56.893 bonds (distance) P-C4' energy: -67.725 flat angles C4'-P-C4' energy: -64.728 flat angles P-C4'-P energy: -46.053 tors. eta vs tors. theta energy: -70.631 Dist. restrs. and SS energy: 6.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -912.887112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.887112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.187017 (E_RNA) where: Base-Base interactions energy: -641.401 where: short stacking energy: -258.153 Base-Backbone interact. energy: -0.867 local terms energy: -272.918966 where: bonds (distance) C4'-P energy: -57.994 bonds (distance) P-C4' energy: -43.716 flat angles C4'-P-C4' energy: -57.296 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -79.834 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -901.680364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.680364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.334845 (E_RNA) where: Base-Base interactions energy: -615.061 where: short stacking energy: -251.578 Base-Backbone interact. energy: -2.177 local terms energy: -289.097071 where: bonds (distance) C4'-P energy: -49.179 bonds (distance) P-C4' energy: -57.197 flat angles C4'-P-C4' energy: -65.641 flat angles P-C4'-P energy: -47.880 tors. eta vs tors. theta energy: -69.201 Dist. restrs. and SS energy: 4.654 (S_DIST_RNA) chem. 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: -810.127780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.127780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.835293 (E_RNA) where: Base-Base interactions energy: -558.938 where: short stacking energy: -221.416 Base-Backbone interact. energy: -0.756 local terms energy: -251.140757 where: bonds (distance) C4'-P energy: -58.650 bonds (distance) P-C4' energy: -37.232 flat angles C4'-P-C4' energy: -61.647 flat angles P-C4'-P energy: -36.971 tors. eta vs tors. theta energy: -56.640 Dist. restrs. and SS energy: 0.708 (S_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: 485 Temperature: 1.300000 Total energy: -789.271209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.271209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.954915 (E_RNA) where: Base-Base interactions energy: -570.242 where: short stacking energy: -209.888 Base-Backbone interact. energy: -1.030 local terms energy: -220.683033 where: bonds (distance) C4'-P energy: -52.377 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -37.869 flat angles P-C4'-P energy: -32.455 tors. eta vs tors. theta energy: -54.855 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -743.886052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.886052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.263532 (E_RNA) where: Base-Base interactions energy: -513.734 where: short stacking energy: -218.571 Base-Backbone interact. energy: -1.640 local terms energy: -228.890440 where: bonds (distance) C4'-P energy: -44.142 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -58.524 flat angles P-C4'-P energy: -32.894 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1148.982497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.982497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.204161 (E_RNA) where: Base-Base interactions energy: -798.671 where: short stacking energy: -327.481 Base-Backbone interact. energy: 0.169 local terms energy: -357.702102 where: bonds (distance) C4'-P energy: -72.987 bonds (distance) P-C4' energy: -71.000 flat angles C4'-P-C4' energy: -69.113 flat angles P-C4'-P energy: -45.071 tors. eta vs tors. theta energy: -99.531 Dist. restrs. and SS energy: 7.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1074.436914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.436914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.429221 (E_RNA) where: Base-Base interactions energy: -734.203 where: short stacking energy: -320.156 Base-Backbone interact. energy: -0.235 local terms energy: -346.991833 where: bonds (distance) C4'-P energy: -67.529 bonds (distance) P-C4' energy: -67.239 flat angles C4'-P-C4' energy: -69.611 flat angles P-C4'-P energy: -49.675 tors. eta vs tors. theta energy: -92.937 Dist. restrs. and SS energy: 6.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1080.817907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.817907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.960204 (E_RNA) where: Base-Base interactions energy: -744.889 where: short stacking energy: -327.330 Base-Backbone interact. energy: -0.578 local terms energy: -341.493167 where: bonds (distance) C4'-P energy: -52.895 bonds (distance) P-C4' energy: -65.544 flat angles C4'-P-C4' energy: -74.024 flat angles P-C4'-P energy: -48.854 tors. eta vs tors. theta energy: -100.176 Dist. restrs. and SS energy: 6.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -990.545594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.545594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.977129 (E_RNA) where: Base-Base interactions energy: -670.164 where: short stacking energy: -309.197 Base-Backbone interact. energy: -0.353 local terms energy: -326.460113 where: bonds (distance) C4'-P energy: -61.582 bonds (distance) P-C4' energy: -67.009 flat angles C4'-P-C4' energy: -72.290 flat angles P-C4'-P energy: -36.782 tors. eta vs tors. theta energy: -88.798 Dist. restrs. and SS energy: 6.432 (S_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: 486 Temperature: 1.100000 Total energy: -960.337678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.337678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.050759 (E_RNA) where: Base-Base interactions energy: -656.596 where: short stacking energy: -286.030 Base-Backbone interact. energy: -0.801 local terms energy: -304.653024 where: bonds (distance) C4'-P energy: -53.253 bonds (distance) P-C4' energy: -61.225 flat angles C4'-P-C4' energy: -72.998 flat angles P-C4'-P energy: -41.409 tors. eta vs tors. theta energy: -75.768 Dist. restrs. and SS energy: 1.713 (S_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: 486 Temperature: 1.150000 Total energy: -913.541928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.541928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.168667 (E_RNA) where: Base-Base interactions energy: -635.121 where: short stacking energy: -270.068 Base-Backbone interact. energy: -1.096 local terms energy: -285.951843 where: bonds (distance) C4'-P energy: -47.486 bonds (distance) P-C4' energy: -62.527 flat angles C4'-P-C4' energy: -60.069 flat angles P-C4'-P energy: -38.027 tors. eta vs tors. theta energy: -77.843 Dist. restrs. and SS energy: 8.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -870.387528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.387528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.664241 (E_RNA) where: Base-Base interactions energy: -604.783 where: short stacking energy: -247.651 Base-Backbone interact. energy: 0.158 local terms energy: -271.039119 where: bonds (distance) C4'-P energy: -67.237 bonds (distance) P-C4' energy: -59.483 flat angles C4'-P-C4' energy: -48.471 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -65.598 Dist. restrs. and SS energy: 5.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -795.848528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.848528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.378289 (E_RNA) where: Base-Base interactions energy: -547.316 where: short stacking energy: -219.132 Base-Backbone interact. energy: 5.336 local terms energy: -254.398337 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -57.717 flat angles C4'-P-C4' energy: -57.041 flat angles P-C4'-P energy: -39.857 tors. eta vs tors. theta energy: -56.897 Dist. restrs. and SS energy: 0.530 (S_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: 486 Temperature: 1.300000 Total energy: -825.619392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.619392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.767988 (E_RNA) where: Base-Base interactions energy: -588.564 where: short stacking energy: -246.850 Base-Backbone interact. energy: -1.201 local terms energy: -237.003782 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -53.534 flat angles C4'-P-C4' energy: -54.785 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -55.303 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -695.160522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.160522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.992605 (E_RNA) where: Base-Base interactions energy: -471.494 where: short stacking energy: -198.873 Base-Backbone interact. energy: -0.899 local terms energy: -223.599711 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -53.419 flat angles C4'-P-C4' energy: -61.348 flat angles P-C4'-P energy: -37.683 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)