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-8f712e33/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2rfam-8f712e33/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-8f712e33/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2rfam-8f712e33/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-8f712e33/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2rfam-8f712e33/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-8f712e33/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2rfam-8f712e33/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-8f712e33/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2rfam-8f712e33/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-8f712e33/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2rfam-8f712e33/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-8f712e33/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2rfam-8f712e33/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-8f712e33/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2rfam-8f712e33/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-8f712e33/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2rfam-8f712e33/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-8f712e33/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2rfam-8f712e33/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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -599.155583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.155583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.538783 (E_RNA) where: Base-Base interactions energy: -399.334 where: short stacking energy: -164.363 Base-Backbone interact. energy: -1.588 local terms energy: -202.616856 where: bonds (distance) C4'-P energy: -50.868 bonds (distance) P-C4' energy: -49.853 flat angles C4'-P-C4' energy: -49.958 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -31.856 Dist. restrs. and SS energy: 4.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -632.362001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.362001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.108408 (E_RNA) where: Base-Base interactions energy: -429.332 where: short stacking energy: -198.281 Base-Backbone interact. energy: -0.822 local terms energy: -218.955129 where: bonds (distance) C4'-P energy: -48.575 bonds (distance) P-C4' energy: -45.224 flat angles C4'-P-C4' energy: -57.470 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: 16.746 (S_DIST_RNA) chem. 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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -751.680506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.680506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.415921 (E_RNA) where: Base-Base interactions energy: -499.461 where: short stacking energy: -211.744 Base-Backbone interact. energy: 0.356 local terms energy: -254.310751 where: bonds (distance) C4'-P energy: -60.576 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -67.044 flat angles P-C4'-P energy: -36.293 tors. eta vs tors. theta energy: -48.698 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: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -723.961244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.961244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.005313 (E_RNA) where: Base-Base interactions energy: -497.924 where: short stacking energy: -199.705 Base-Backbone interact. energy: 5.828 local terms energy: -237.908967 where: bonds (distance) C4'-P energy: -58.243 bonds (distance) P-C4' energy: -48.918 flat angles C4'-P-C4' energy: -57.966 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -46.427 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: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -613.324963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.324963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.119062 (E_RNA) where: Base-Base interactions energy: -399.699 where: short stacking energy: -180.686 Base-Backbone interact. energy: -0.248 local terms energy: -221.171960 where: bonds (distance) C4'-P energy: -46.882 bonds (distance) P-C4' energy: -58.633 flat angles C4'-P-C4' energy: -54.469 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -34.044 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: 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: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -757.683453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.683453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.546997 (E_RNA) where: Base-Base interactions energy: -524.256 where: short stacking energy: -201.662 Base-Backbone interact. energy: 5.064 local terms energy: -241.355094 where: bonds (distance) C4'-P energy: -54.525 bonds (distance) P-C4' energy: -50.323 flat angles C4'-P-C4' energy: -63.537 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -43.944 Dist. restrs. and SS energy: 2.864 (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: 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: 7 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -733.160726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.160726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.737870 (E_RNA) where: Base-Base interactions energy: -505.152 where: short stacking energy: -208.112 Base-Backbone interact. energy: 2.191 local terms energy: -234.777254 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -61.283 flat angles C4'-P-C4' energy: -56.276 flat angles P-C4'-P energy: -40.694 tors. eta vs tors. theta energy: -46.109 Dist. restrs. and SS energy: 4.577 (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: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -686.822947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.822947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.400496 (E_RNA) where: Base-Base interactions energy: -459.295 where: short stacking energy: -184.142 Base-Backbone interact. energy: -1.557 local terms energy: -230.548305 where: bonds (distance) C4'-P energy: -58.248 bonds (distance) P-C4' energy: -53.123 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -41.465 Dist. restrs. and SS energy: 4.578 (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: 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: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -831.056220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.056220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.939585 (E_RNA) where: Base-Base interactions energy: -562.423 where: short stacking energy: -221.439 Base-Backbone interact. energy: -0.924 local terms energy: -270.592391 where: bonds (distance) C4'-P energy: -47.661 bonds (distance) P-C4' energy: -61.016 flat angles C4'-P-C4' energy: -65.896 flat angles P-C4'-P energy: -37.915 tors. eta vs tors. theta energy: -58.103 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. 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: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -753.277463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.277463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.019034 (E_RNA) where: Base-Base interactions energy: -494.320 where: short stacking energy: -202.690 Base-Backbone interact. energy: -1.121 local terms energy: -261.577922 where: bonds (distance) C4'-P energy: -54.993 bonds (distance) P-C4' energy: -53.289 flat angles C4'-P-C4' energy: -66.682 flat angles P-C4'-P energy: -37.646 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 3.742 (S_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: -732.548339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.548339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.863809 (E_RNA) where: Base-Base interactions energy: -506.249 where: short stacking energy: -225.294 Base-Backbone interact. energy: 0.583 local terms energy: -234.197644 where: bonds (distance) C4'-P energy: -48.563 bonds (distance) P-C4' energy: -37.095 flat angles C4'-P-C4' energy: -55.795 flat angles P-C4'-P energy: -35.635 tors. eta vs tors. theta energy: -57.109 Dist. restrs. and SS energy: 7.315 (S_DIST_RNA) chem. 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: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -881.413698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.413698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.863839 (E_RNA) where: Base-Base interactions energy: -596.367 where: short stacking energy: -256.484 Base-Backbone interact. energy: -0.072 local terms energy: -287.424761 where: bonds (distance) C4'-P energy: -58.031 bonds (distance) P-C4' energy: -56.584 flat angles C4'-P-C4' energy: -56.954 flat angles P-C4'-P energy: -42.119 tors. eta vs tors. theta energy: -73.736 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: 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: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -701.246478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.246478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.696186 (E_RNA) where: Base-Base interactions energy: -486.871 where: short stacking energy: -192.574 Base-Backbone interact. energy: 6.748 local terms energy: -223.572926 where: bonds (distance) C4'-P energy: -49.717 bonds (distance) P-C4' energy: -53.812 flat angles C4'-P-C4' energy: -41.655 flat angles P-C4'-P energy: -37.578 tors. eta vs tors. theta energy: -40.810 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: 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: -710.182962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.182962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.090385 (E_RNA) where: Base-Base interactions energy: -470.653 where: short stacking energy: -186.803 Base-Backbone interact. energy: -2.717 local terms energy: -245.720658 where: bonds (distance) C4'-P energy: -56.595 bonds (distance) P-C4' energy: -56.925 flat angles C4'-P-C4' energy: -61.175 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -46.460 Dist. restrs. and SS energy: 8.907 (S_DIST_RNA) chem. 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: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -944.054556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.054556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.048984 (E_RNA) where: Base-Base interactions energy: -630.456 where: short stacking energy: -287.367 Base-Backbone interact. energy: -1.961 local terms energy: -314.632533 where: bonds (distance) C4'-P energy: -52.600 bonds (distance) P-C4' energy: -60.726 flat angles C4'-P-C4' energy: -75.938 flat angles P-C4'-P energy: -46.064 tors. eta vs tors. theta energy: -79.304 Dist. restrs. and SS energy: 2.994 (S_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: 9 Temperature: 1.000000 Total energy: -981.928434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.928434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.229562 (E_RNA) where: Base-Base interactions energy: -671.322 where: short stacking energy: -276.855 Base-Backbone interact. energy: -0.698 local terms energy: -312.209955 where: bonds (distance) C4'-P energy: -58.463 bonds (distance) P-C4' energy: -64.986 flat angles C4'-P-C4' energy: -71.253 flat angles P-C4'-P energy: -43.442 tors. eta vs tors. theta energy: -74.065 Dist. restrs. and SS energy: 2.301 (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: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -956.644546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.644546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.429396 (E_RNA) where: Base-Base interactions energy: -655.279 where: short stacking energy: -271.792 Base-Backbone interact. energy: -0.798 local terms energy: -302.352339 where: bonds (distance) C4'-P energy: -55.423 bonds (distance) P-C4' energy: -52.843 flat angles C4'-P-C4' energy: -76.272 flat angles P-C4'-P energy: -40.248 tors. eta vs tors. theta energy: -77.566 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: 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: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -718.868510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.868510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.028528 (E_RNA) where: Base-Base interactions energy: -468.860 where: short stacking energy: -208.451 Base-Backbone interact. energy: 2.085 local terms energy: -262.253527 where: bonds (distance) C4'-P energy: -48.272 bonds (distance) P-C4' energy: -66.222 flat angles C4'-P-C4' energy: -59.931 flat angles P-C4'-P energy: -41.535 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: 10.160 (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: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -715.365122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.365122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.435266 (E_RNA) where: Base-Base interactions energy: -487.025 where: short stacking energy: -184.910 Base-Backbone interact. energy: -1.299 local terms energy: -232.111458 where: bonds (distance) C4'-P energy: -49.848 bonds (distance) P-C4' energy: -53.348 flat angles C4'-P-C4' energy: -55.027 flat angles P-C4'-P energy: -34.734 tors. eta vs tors. theta energy: -39.154 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: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -703.271827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.271827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.020741 (E_RNA) where: Base-Base interactions energy: -464.228 where: short stacking energy: -183.440 Base-Backbone interact. energy: -0.180 local terms energy: -243.612577 where: bonds (distance) C4'-P energy: -50.318 bonds (distance) P-C4' energy: -61.942 flat angles C4'-P-C4' energy: -42.470 flat angles P-C4'-P energy: -40.429 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 4.749 (S_DIST_RNA) chem. 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: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -941.552312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.552312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.475479 (E_RNA) where: Base-Base interactions energy: -620.026 where: short stacking energy: -285.535 Base-Backbone interact. energy: -1.121 local terms energy: -322.328918 where: bonds (distance) C4'-P energy: -56.485 bonds (distance) P-C4' energy: -64.220 flat angles C4'-P-C4' energy: -71.936 flat angles P-C4'-P energy: -52.358 tors. eta vs tors. theta energy: -77.330 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: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -991.054018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.054018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.466146 (E_RNA) where: Base-Base interactions energy: -675.580 where: short stacking energy: -270.304 Base-Backbone interact. energy: -1.662 local terms energy: -315.224024 where: bonds (distance) C4'-P energy: -51.282 bonds (distance) P-C4' energy: -66.589 flat angles C4'-P-C4' energy: -64.616 flat angles P-C4'-P energy: -50.378 tors. eta vs tors. theta energy: -82.359 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: 4, replica: 8 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -939.398718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.398718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.962893 (E_RNA) where: Base-Base interactions energy: -647.511 where: short stacking energy: -272.317 Base-Backbone interact. energy: -1.461 local terms energy: -291.991187 where: bonds (distance) C4'-P energy: -57.806 bonds (distance) P-C4' energy: -50.699 flat angles C4'-P-C4' energy: -75.053 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -74.734 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: 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: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -780.120584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.120584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.004762 (E_RNA) where: Base-Base interactions energy: -526.758 where: short stacking energy: -229.473 Base-Backbone interact. energy: 3.326 local terms energy: -260.572631 where: bonds (distance) C4'-P energy: -51.317 bonds (distance) P-C4' energy: -63.780 flat angles C4'-P-C4' energy: -63.892 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 3.884 (S_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: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -742.853290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.853290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.827790 (E_RNA) where: Base-Base interactions energy: -480.814 where: short stacking energy: -194.921 Base-Backbone interact. energy: -1.640 local terms energy: -268.373554 where: bonds (distance) C4'-P energy: -51.340 bonds (distance) P-C4' energy: -50.177 flat angles C4'-P-C4' energy: -66.458 flat angles P-C4'-P energy: -38.361 tors. eta vs tors. theta energy: -62.037 Dist. restrs. and SS energy: 7.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -705.075965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.075965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.777647 (E_RNA) where: Base-Base interactions energy: -482.335 where: short stacking energy: -198.139 Base-Backbone interact. energy: -1.066 local terms energy: -228.376738 where: bonds (distance) C4'-P energy: -53.250 bonds (distance) P-C4' energy: -53.606 flat angles C4'-P-C4' energy: -56.092 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -40.782 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: 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: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1036.215915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.215915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.553928 (E_RNA) where: Base-Base interactions energy: -729.633 where: short stacking energy: -298.908 Base-Backbone interact. energy: 1.084 local terms energy: -309.005171 where: bonds (distance) C4'-P energy: -56.152 bonds (distance) P-C4' energy: -66.758 flat angles C4'-P-C4' energy: -57.538 flat angles P-C4'-P energy: -50.525 tors. eta vs tors. theta energy: -78.034 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: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -932.606370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.606370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.974543 (E_RNA) where: Base-Base interactions energy: -611.070 where: short stacking energy: -269.071 Base-Backbone interact. energy: 0.522 local terms energy: -323.426080 where: bonds (distance) C4'-P energy: -63.648 bonds (distance) P-C4' energy: -61.603 flat angles C4'-P-C4' energy: -63.996 flat angles P-C4'-P energy: -54.643 tors. eta vs tors. theta energy: -79.537 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: 4, replica: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -927.714413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.714413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.551414 (E_RNA) where: Base-Base interactions energy: -629.511 where: short stacking energy: -279.125 Base-Backbone interact. energy: -0.293 local terms energy: -298.746987 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -61.759 flat angles C4'-P-C4' energy: -69.454 flat angles P-C4'-P energy: -47.332 tors. eta vs tors. theta energy: -79.754 Dist. restrs. and SS energy: 0.837 (S_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: 11 Temperature: 1.100000 Total energy: -927.655962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.655962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.741198 (E_RNA) where: Base-Base interactions energy: -622.928 where: short stacking energy: -271.661 Base-Backbone interact. energy: -0.236 local terms energy: -306.577222 where: bonds (distance) C4'-P energy: -62.003 bonds (distance) P-C4' energy: -59.386 flat angles C4'-P-C4' energy: -70.623 flat angles P-C4'-P energy: -41.165 tors. eta vs tors. theta energy: -73.401 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: 6, replica: 1 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -817.068148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.068148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.331490 (E_RNA) where: Base-Base interactions energy: -558.376 where: short stacking energy: -224.784 Base-Backbone interact. energy: -0.528 local terms energy: -269.427631 where: bonds (distance) C4'-P energy: -60.557 bonds (distance) P-C4' energy: -61.641 flat angles C4'-P-C4' energy: -56.327 flat angles P-C4'-P energy: -41.374 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 11.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -773.848494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.848494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.701779 (E_RNA) where: Base-Base interactions energy: -534.763 where: short stacking energy: -239.949 Base-Backbone interact. energy: -0.400 local terms energy: -242.538333 where: bonds (distance) C4'-P energy: -56.372 bonds (distance) P-C4' energy: -49.666 flat angles C4'-P-C4' energy: -57.304 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -54.001 Dist. restrs. and SS energy: 3.853 (S_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: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -754.728060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.728060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.315181 (E_RNA) where: Base-Base interactions energy: -525.265 where: short stacking energy: -222.231 Base-Backbone interact. energy: -0.016 local terms energy: -243.034197 where: bonds (distance) C4'-P energy: -57.669 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -56.585 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -52.129 Dist. restrs. and SS energy: 13.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -730.732806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.732806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.536719 (E_RNA) where: Base-Base interactions energy: -505.793 where: short stacking energy: -194.592 Base-Backbone interact. energy: 0.541 local terms energy: -238.285140 where: bonds (distance) C4'-P energy: -60.471 bonds (distance) P-C4' energy: -40.813 flat angles C4'-P-C4' energy: -56.079 flat angles P-C4'-P energy: -38.681 tors. eta vs tors. theta energy: -42.242 Dist. restrs. and SS energy: 12.804 (S_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: 12 Temperature: 0.900000 Total energy: -1079.941829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.941829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.622365 (E_RNA) where: Base-Base interactions energy: -746.268 where: short stacking energy: -319.044 Base-Backbone interact. energy: -1.317 local terms energy: -334.037895 where: bonds (distance) C4'-P energy: -62.170 bonds (distance) P-C4' energy: -65.576 flat angles C4'-P-C4' energy: -73.925 flat angles P-C4'-P energy: -42.799 tors. eta vs tors. theta energy: -89.569 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: 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: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -972.728686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.728686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.347107 (E_RNA) where: Base-Base interactions energy: -635.054 where: short stacking energy: -289.193 Base-Backbone interact. energy: -1.129 local terms energy: -337.164261 where: bonds (distance) C4'-P energy: -64.844 bonds (distance) P-C4' energy: -65.090 flat angles C4'-P-C4' energy: -69.601 flat angles P-C4'-P energy: -51.428 tors. eta vs tors. theta energy: -86.202 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: 12 Temperature: 1.050000 Total energy: -887.340052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.340052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.997593 (E_RNA) where: Base-Base interactions energy: -583.817 where: short stacking energy: -252.777 Base-Backbone interact. energy: 0.442 local terms energy: -307.622178 where: bonds (distance) C4'-P energy: -60.811 bonds (distance) P-C4' energy: -65.996 flat angles C4'-P-C4' energy: -57.518 flat angles P-C4'-P energy: -49.584 tors. eta vs tors. theta energy: -73.714 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -938.950221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.950221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.382118 (E_RNA) where: Base-Base interactions energy: -640.095 where: short stacking energy: -273.458 Base-Backbone interact. energy: -0.607 local terms energy: -299.680520 where: bonds (distance) C4'-P energy: -58.569 bonds (distance) P-C4' energy: -64.427 flat angles C4'-P-C4' energy: -61.362 flat angles P-C4'-P energy: -37.880 tors. eta vs tors. theta energy: -77.443 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -824.407469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.407469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.180862 (E_RNA) where: Base-Base interactions energy: -569.534 where: short stacking energy: -238.096 Base-Backbone interact. energy: -1.761 local terms energy: -259.885979 where: bonds (distance) C4'-P energy: -48.234 bonds (distance) P-C4' energy: -58.909 flat angles C4'-P-C4' energy: -54.286 flat angles P-C4'-P energy: -42.101 tors. eta vs tors. theta energy: -56.356 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: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -839.431023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.431023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.857119 (E_RNA) where: Base-Base interactions energy: -559.638 where: short stacking energy: -238.193 Base-Backbone interact. energy: 1.702 local terms energy: -283.921190 where: bonds (distance) C4'-P energy: -60.633 bonds (distance) P-C4' energy: -51.687 flat angles C4'-P-C4' energy: -59.048 flat angles P-C4'-P energy: -48.265 tors. eta vs tors. theta energy: -64.289 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: 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: -813.920416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.920416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.473222 (E_RNA) where: Base-Base interactions energy: -536.723 where: short stacking energy: -245.322 Base-Backbone interact. energy: -0.728 local terms energy: -280.022058 where: bonds (distance) C4'-P energy: -62.871 bonds (distance) P-C4' energy: -61.808 flat angles C4'-P-C4' energy: -52.656 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -71.345 Dist. restrs. and SS energy: 3.553 (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: 12 Temperature: 1.350000 Total energy: -732.174458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.174458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.699684 (E_RNA) where: Base-Base interactions energy: -486.365 where: short stacking energy: -209.909 Base-Backbone interact. energy: 2.174 local terms energy: -256.509080 where: bonds (distance) C4'-P energy: -54.008 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -58.507 flat angles P-C4'-P energy: -36.799 tors. eta vs tors. theta energy: -59.553 Dist. restrs. and SS energy: 8.525 (S_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: 13 Temperature: 0.900000 Total energy: -1087.549269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.549269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.275906 (E_RNA) where: Base-Base interactions energy: -749.140 where: short stacking energy: -321.410 Base-Backbone interact. energy: -2.060 local terms energy: -338.076025 where: bonds (distance) C4'-P energy: -56.929 bonds (distance) P-C4' energy: -72.573 flat angles C4'-P-C4' energy: -63.527 flat angles P-C4'-P energy: -51.089 tors. eta vs tors. theta energy: -93.958 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: 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: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -980.106684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.106684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.827134 (E_RNA) where: Base-Base interactions energy: -652.450 where: short stacking energy: -288.435 Base-Backbone interact. energy: 1.046 local terms energy: -332.422815 where: bonds (distance) C4'-P energy: -65.560 bonds (distance) P-C4' energy: -70.174 flat angles C4'-P-C4' energy: -62.212 flat angles P-C4'-P energy: -50.105 tors. eta vs tors. theta energy: -84.372 Dist. restrs. and SS energy: 3.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -945.988118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.988118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.295611 (E_RNA) where: Base-Base interactions energy: -647.757 where: short stacking energy: -281.239 Base-Backbone interact. energy: -1.969 local terms energy: -297.569621 where: bonds (distance) C4'-P energy: -56.905 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -72.485 flat angles P-C4'-P energy: -49.844 tors. eta vs tors. theta energy: -78.632 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: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -853.723352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.723352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.584907 (E_RNA) where: Base-Base interactions energy: -580.656 where: short stacking energy: -241.489 Base-Backbone interact. energy: -1.481 local terms energy: -274.447580 where: bonds (distance) C4'-P energy: -50.945 bonds (distance) P-C4' energy: -54.839 flat angles C4'-P-C4' energy: -74.904 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -66.750 Dist. restrs. and SS energy: 2.862 (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: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -846.572555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.572555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.975134 (E_RNA) where: Base-Base interactions energy: -571.559 where: short stacking energy: -235.837 Base-Backbone interact. energy: 5.056 local terms energy: -283.472870 where: bonds (distance) C4'-P energy: -57.249 bonds (distance) P-C4' energy: -69.608 flat angles C4'-P-C4' energy: -57.883 flat angles P-C4'-P energy: -39.245 tors. eta vs tors. theta energy: -59.488 Dist. restrs. and SS energy: 3.403 (S_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: -800.479574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.479574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.435868 (E_RNA) where: Base-Base interactions energy: -557.183 where: short stacking energy: -225.850 Base-Backbone interact. energy: -1.319 local terms energy: -250.933622 where: bonds (distance) C4'-P energy: -57.818 bonds (distance) P-C4' energy: -61.076 flat angles C4'-P-C4' energy: -44.358 flat angles P-C4'-P energy: -41.822 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: 8.956 (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: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -780.224541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.224541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.023240 (E_RNA) where: Base-Base interactions energy: -511.494 where: short stacking energy: -223.687 Base-Backbone interact. energy: 0.130 local terms energy: -275.658788 where: bonds (distance) C4'-P energy: -53.395 bonds (distance) P-C4' energy: -67.550 flat angles C4'-P-C4' energy: -58.926 flat angles P-C4'-P energy: -44.020 tors. eta vs tors. theta energy: -51.768 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: 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: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -724.314297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.314297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.648183 (E_RNA) where: Base-Base interactions energy: -497.320 where: short stacking energy: -199.282 Base-Backbone interact. energy: -1.161 local terms energy: -229.167372 where: bonds (distance) C4'-P energy: -50.188 bonds (distance) P-C4' energy: -37.498 flat angles C4'-P-C4' energy: -56.450 flat angles P-C4'-P energy: -40.960 tors. eta vs tors. theta energy: -44.072 Dist. restrs. and SS energy: 3.334 (S_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: 14 Temperature: 0.900000 Total energy: -1104.341524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.341524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.183334 (E_RNA) where: Base-Base interactions energy: -764.291 where: short stacking energy: -314.053 Base-Backbone interact. energy: -3.947 local terms energy: -337.945125 where: bonds (distance) C4'-P energy: -59.577 bonds (distance) P-C4' energy: -63.536 flat angles C4'-P-C4' energy: -69.336 flat angles P-C4'-P energy: -48.678 tors. eta vs tors. theta energy: -96.818 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: 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: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -976.296931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.296931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.884566 (E_RNA) where: Base-Base interactions energy: -664.713 where: short stacking energy: -293.933 Base-Backbone interact. energy: 0.992 local terms energy: -314.163683 where: bonds (distance) C4'-P energy: -60.061 bonds (distance) P-C4' energy: -59.291 flat angles C4'-P-C4' energy: -69.202 flat angles P-C4'-P energy: -49.750 tors. eta vs tors. theta energy: -75.860 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. 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: -951.402568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.402568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.797597 (E_RNA) where: Base-Base interactions energy: -637.156 where: short stacking energy: -273.892 Base-Backbone interact. energy: -0.193 local terms energy: -316.448203 where: bonds (distance) C4'-P energy: -65.349 bonds (distance) P-C4' energy: -62.964 flat angles C4'-P-C4' energy: -61.193 flat angles P-C4'-P energy: -48.679 tors. eta vs tors. theta energy: -78.264 Dist. restrs. and SS energy: 2.395 (S_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: 14 Temperature: 1.100000 Total energy: -915.389012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.389012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.779019 (E_RNA) where: Base-Base interactions energy: -596.090 where: short stacking energy: -259.338 Base-Backbone interact. energy: -1.688 local terms energy: -320.000551 where: bonds (distance) C4'-P energy: -61.764 bonds (distance) P-C4' energy: -66.148 flat angles C4'-P-C4' energy: -73.688 flat angles P-C4'-P energy: -43.146 tors. eta vs tors. theta energy: -75.254 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -834.536412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.536412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.664636 (E_RNA) where: Base-Base interactions energy: -568.990 where: short stacking energy: -235.611 Base-Backbone interact. energy: 0.239 local terms energy: -267.913902 where: bonds (distance) C4'-P energy: -57.422 bonds (distance) P-C4' energy: -50.236 flat angles C4'-P-C4' energy: -56.484 flat angles P-C4'-P energy: -39.670 tors. eta vs tors. theta energy: -64.102 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: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -827.982025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.982025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.335129 (E_RNA) where: Base-Base interactions energy: -563.206 where: short stacking energy: -242.607 Base-Backbone interact. energy: -0.518 local terms energy: -270.610931 where: bonds (distance) C4'-P energy: -61.189 bonds (distance) P-C4' energy: -58.272 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -37.157 tors. eta vs tors. theta energy: -68.329 Dist. restrs. and SS energy: 6.353 (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: 14 Temperature: 1.250000 Total energy: -788.793902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.793902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.217598 (E_RNA) where: Base-Base interactions energy: -543.211 where: short stacking energy: -231.607 Base-Backbone interact. energy: 0.974 local terms energy: -263.980120 where: bonds (distance) C4'-P energy: -57.519 bonds (distance) P-C4' energy: -49.346 flat angles C4'-P-C4' energy: -58.161 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -70.286 Dist. restrs. and SS energy: 17.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -730.717647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.717647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.499311 (E_RNA) where: Base-Base interactions energy: -467.133 where: short stacking energy: -197.594 Base-Backbone interact. energy: -0.947 local terms energy: -271.419972 where: bonds (distance) C4'-P energy: -60.526 bonds (distance) P-C4' energy: -68.725 flat angles C4'-P-C4' energy: -66.228 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -44.313 Dist. restrs. and SS energy: 8.782 (S_DIST_RNA) chem. 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: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1103.232158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.232158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.333391 (E_RNA) where: Base-Base interactions energy: -778.147 where: short stacking energy: -303.633 Base-Backbone interact. energy: -0.737 local terms energy: -326.449516 where: bonds (distance) C4'-P energy: -60.330 bonds (distance) P-C4' energy: -62.127 flat angles C4'-P-C4' energy: -71.028 flat angles P-C4'-P energy: -48.120 tors. eta vs tors. theta energy: -84.844 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. 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: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -988.236818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.236818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.808991 (E_RNA) where: Base-Base interactions energy: -680.888 where: short stacking energy: -304.304 Base-Backbone interact. energy: 1.212 local terms energy: -310.132430 where: bonds (distance) C4'-P energy: -57.316 bonds (distance) P-C4' energy: -59.662 flat angles C4'-P-C4' energy: -63.293 flat angles P-C4'-P energy: -49.303 tors. eta vs tors. theta energy: -80.557 Dist. restrs. and SS energy: 1.572 (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: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -954.165466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.165466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.591324 (E_RNA) where: Base-Base interactions energy: -645.163 where: short stacking energy: -287.970 Base-Backbone interact. energy: -1.007 local terms energy: -308.421128 where: bonds (distance) C4'-P energy: -53.327 bonds (distance) P-C4' energy: -60.461 flat angles C4'-P-C4' energy: -69.871 flat angles P-C4'-P energy: -44.803 tors. eta vs tors. theta energy: -79.958 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: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -941.987781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.987781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.160060 (E_RNA) where: Base-Base interactions energy: -612.458 where: short stacking energy: -265.140 Base-Backbone interact. energy: -1.128 local terms energy: -330.573505 where: bonds (distance) C4'-P energy: -58.224 bonds (distance) P-C4' energy: -72.673 flat angles C4'-P-C4' energy: -72.197 flat angles P-C4'-P energy: -46.727 tors. eta vs tors. theta energy: -80.753 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: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -874.409220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.409220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.832931 (E_RNA) where: Base-Base interactions energy: -579.455 where: short stacking energy: -253.520 Base-Backbone interact. energy: -1.408 local terms energy: -295.969827 where: bonds (distance) C4'-P energy: -50.203 bonds (distance) P-C4' energy: -62.984 flat angles C4'-P-C4' energy: -69.917 flat angles P-C4'-P energy: -41.699 tors. eta vs tors. theta energy: -71.167 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. 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: -815.982618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.982618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.949131 (E_RNA) where: Base-Base interactions energy: -557.884 where: short stacking energy: -242.305 Base-Backbone interact. energy: 5.589 local terms energy: -264.654084 where: bonds (distance) C4'-P energy: -57.306 bonds (distance) P-C4' energy: -56.102 flat angles C4'-P-C4' energy: -57.448 flat angles P-C4'-P energy: -39.101 tors. eta vs tors. theta energy: -54.697 Dist. restrs. and SS energy: 0.967 (S_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: 15 Temperature: 1.250000 Total energy: -753.674662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.674662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.469583 (E_RNA) where: Base-Base interactions energy: -519.265 where: short stacking energy: -199.912 Base-Backbone interact. energy: -0.688 local terms energy: -244.516781 where: bonds (distance) C4'-P energy: -48.219 bonds (distance) P-C4' energy: -69.149 flat angles C4'-P-C4' energy: -51.529 flat angles P-C4'-P energy: -38.250 tors. eta vs tors. theta energy: -37.371 Dist. restrs. and SS energy: 10.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -729.812686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.812686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.977991 (E_RNA) where: Base-Base interactions energy: -524.369 where: short stacking energy: -212.828 Base-Backbone interact. energy: -0.278 local terms energy: -208.330754 where: bonds (distance) C4'-P energy: -53.679 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -48.481 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -40.529 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: 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: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1119.809327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.809327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.780184 (E_RNA) where: Base-Base interactions energy: -790.228 where: short stacking energy: -305.279 Base-Backbone interact. energy: -2.581 local terms energy: -329.971355 where: bonds (distance) C4'-P energy: -63.147 bonds (distance) P-C4' energy: -62.100 flat angles C4'-P-C4' energy: -72.721 flat angles P-C4'-P energy: -49.814 tors. eta vs tors. theta energy: -82.190 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. 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: -945.290553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.290553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.369770 (E_RNA) where: Base-Base interactions energy: -639.143 where: short stacking energy: -274.396 Base-Backbone interact. energy: -0.279 local terms energy: -306.948593 where: bonds (distance) C4'-P energy: -59.008 bonds (distance) P-C4' energy: -64.943 flat angles C4'-P-C4' energy: -68.317 flat angles P-C4'-P energy: -38.560 tors. eta vs tors. theta energy: -76.121 Dist. restrs. and SS energy: 1.079 (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: 8 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -988.646697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.646697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.073693 (E_RNA) where: Base-Base interactions energy: -685.695 where: short stacking energy: -283.384 Base-Backbone interact. energy: -1.213 local terms energy: -303.165459 where: bonds (distance) C4'-P energy: -55.453 bonds (distance) P-C4' energy: -67.359 flat angles C4'-P-C4' energy: -63.731 flat angles P-C4'-P energy: -44.585 tors. eta vs tors. theta energy: -72.038 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. 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: -871.732054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.732054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.513249 (E_RNA) where: Base-Base interactions energy: -584.895 where: short stacking energy: -238.864 Base-Backbone interact. energy: 1.033 local terms energy: -289.651343 where: bonds (distance) C4'-P energy: -60.288 bonds (distance) P-C4' energy: -71.080 flat angles C4'-P-C4' energy: -58.964 flat angles P-C4'-P energy: -41.212 tors. eta vs tors. theta energy: -58.107 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: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -874.958540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.958540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.319251 (E_RNA) where: Base-Base interactions energy: -594.012 where: short stacking energy: -258.703 Base-Backbone interact. energy: -1.607 local terms energy: -280.699785 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -60.854 flat angles C4'-P-C4' energy: -61.654 flat angles P-C4'-P energy: -45.280 tors. eta vs tors. theta energy: -73.144 Dist. restrs. and SS energy: 1.361 (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: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -826.041599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.041599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.635491 (E_RNA) where: Base-Base interactions energy: -542.592 where: short stacking energy: -222.419 Base-Backbone interact. energy: -0.523 local terms energy: -284.519855 where: bonds (distance) C4'-P energy: -56.103 bonds (distance) P-C4' energy: -60.696 flat angles C4'-P-C4' energy: -68.568 flat angles P-C4'-P energy: -45.427 tors. eta vs tors. theta energy: -53.727 Dist. restrs. and SS energy: 1.594 (S_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: 16 Temperature: 1.250000 Total energy: -811.587714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.587714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.375377 (E_RNA) where: Base-Base interactions energy: -560.781 where: short stacking energy: -229.171 Base-Backbone interact. energy: 0.376 local terms energy: -263.970469 where: bonds (distance) C4'-P energy: -44.881 bonds (distance) P-C4' energy: -51.272 flat angles C4'-P-C4' energy: -66.394 flat angles P-C4'-P energy: -46.021 tors. eta vs tors. theta energy: -55.403 Dist. restrs. and SS energy: 12.788 (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: 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: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -716.742885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.742885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.390702 (E_RNA) where: Base-Base interactions energy: -480.708 where: short stacking energy: -190.995 Base-Backbone interact. energy: -1.667 local terms energy: -244.015725 where: bonds (distance) C4'-P energy: -53.906 bonds (distance) P-C4' energy: -55.187 flat angles C4'-P-C4' energy: -50.246 flat angles P-C4'-P energy: -39.419 tors. eta vs tors. theta energy: -45.258 Dist. restrs. and SS energy: 9.648 (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: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1116.518103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.518103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.519597 (E_RNA) where: Base-Base interactions energy: -777.981 where: short stacking energy: -303.270 Base-Backbone interact. energy: -1.710 local terms energy: -339.829306 where: bonds (distance) C4'-P energy: -72.196 bonds (distance) P-C4' energy: -63.476 flat angles C4'-P-C4' energy: -73.011 flat angles P-C4'-P energy: -48.872 tors. eta vs tors. theta energy: -82.274 Dist. restrs. and SS energy: 3.001 (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: 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: -958.256830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.256830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.113409 (E_RNA) where: Base-Base interactions energy: -645.126 where: short stacking energy: -284.737 Base-Backbone interact. energy: -1.958 local terms energy: -314.029275 where: bonds (distance) C4'-P energy: -59.708 bonds (distance) P-C4' energy: -69.694 flat angles C4'-P-C4' energy: -65.339 flat angles P-C4'-P energy: -41.287 tors. eta vs tors. theta energy: -78.001 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: 4, replica: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -988.820757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.820757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.054633 (E_RNA) where: Base-Base interactions energy: -688.131 where: short stacking energy: -290.010 Base-Backbone interact. energy: 0.694 local terms energy: -302.618173 where: bonds (distance) C4'-P energy: -55.077 bonds (distance) P-C4' energy: -56.118 flat angles C4'-P-C4' energy: -65.187 flat angles P-C4'-P energy: -42.848 tors. eta vs tors. theta energy: -83.388 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. 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: -914.267938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.267938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.740673 (E_RNA) where: Base-Base interactions energy: -603.631 where: short stacking energy: -257.415 Base-Backbone interact. energy: 2.943 local terms energy: -315.052428 where: bonds (distance) C4'-P energy: -66.024 bonds (distance) P-C4' energy: -59.921 flat angles C4'-P-C4' energy: -69.778 flat angles P-C4'-P energy: -46.648 tors. eta vs tors. theta energy: -72.681 Dist. restrs. and SS energy: 1.473 (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: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -887.759468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.759468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.511304 (E_RNA) where: Base-Base interactions energy: -596.641 where: short stacking energy: -230.953 Base-Backbone interact. energy: -2.655 local terms energy: -291.215094 where: bonds (distance) C4'-P energy: -56.888 bonds (distance) P-C4' energy: -67.880 flat angles C4'-P-C4' energy: -63.668 flat angles P-C4'-P energy: -43.328 tors. eta vs tors. theta energy: -59.450 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: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -866.239474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.239474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.651392 (E_RNA) where: Base-Base interactions energy: -584.182 where: short stacking energy: -255.238 Base-Backbone interact. energy: 0.156 local terms energy: -282.625247 where: bonds (distance) C4'-P energy: -38.585 bonds (distance) P-C4' energy: -55.025 flat angles C4'-P-C4' energy: -62.335 flat angles P-C4'-P energy: -50.239 tors. eta vs tors. theta energy: -76.442 Dist. restrs. and SS energy: 0.412 (S_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: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -800.124158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.124158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.888731 (E_RNA) where: Base-Base interactions energy: -540.584 where: short stacking energy: -239.008 Base-Backbone interact. energy: -0.228 local terms energy: -269.077086 where: bonds (distance) C4'-P energy: -45.386 bonds (distance) P-C4' energy: -66.296 flat angles C4'-P-C4' energy: -58.838 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -65.457 Dist. restrs. and SS energy: 9.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -726.003887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.003887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.308350 (E_RNA) where: Base-Base interactions energy: -489.094 where: short stacking energy: -197.077 Base-Backbone interact. energy: -0.783 local terms energy: -240.431317 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -51.196 flat angles C4'-P-C4' energy: -66.781 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -46.412 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: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1143.704405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.704405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.300972 (E_RNA) where: Base-Base interactions energy: -803.987 where: short stacking energy: -305.564 Base-Backbone interact. energy: -3.917 local terms energy: -339.396722 where: bonds (distance) C4'-P energy: -59.547 bonds (distance) P-C4' energy: -65.991 flat angles C4'-P-C4' energy: -73.283 flat angles P-C4'-P energy: -53.431 tors. eta vs tors. theta energy: -87.145 Dist. restrs. and SS energy: 3.597 (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: 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: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1039.812195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.812195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.789564 (E_RNA) where: Base-Base interactions energy: -735.902 where: short stacking energy: -305.896 Base-Backbone interact. energy: -1.341 local terms energy: -304.546776 where: bonds (distance) C4'-P energy: -60.149 bonds (distance) P-C4' energy: -63.994 flat angles C4'-P-C4' energy: -65.581 flat angles P-C4'-P energy: -36.359 tors. eta vs tors. theta energy: -78.464 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: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -952.369245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.369245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.332994 (E_RNA) where: Base-Base interactions energy: -662.084 where: short stacking energy: -274.856 Base-Backbone interact. energy: -0.344 local terms energy: -291.904407 where: bonds (distance) C4'-P energy: -53.332 bonds (distance) P-C4' energy: -50.395 flat angles C4'-P-C4' energy: -62.622 flat angles P-C4'-P energy: -44.809 tors. eta vs tors. theta energy: -80.747 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: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -926.519037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.519037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.735741 (E_RNA) where: Base-Base interactions energy: -620.226 where: short stacking energy: -264.192 Base-Backbone interact. energy: -0.528 local terms energy: -307.982034 where: bonds (distance) C4'-P energy: -64.803 bonds (distance) P-C4' energy: -55.310 flat angles C4'-P-C4' energy: -75.904 flat angles P-C4'-P energy: -39.207 tors. eta vs tors. theta energy: -72.759 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: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -864.227064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.227064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.127153 (E_RNA) where: Base-Base interactions energy: -597.446 where: short stacking energy: -235.244 Base-Backbone interact. energy: 0.082 local terms energy: -267.763216 where: bonds (distance) C4'-P energy: -50.634 bonds (distance) P-C4' energy: -57.360 flat angles C4'-P-C4' energy: -65.965 flat angles P-C4'-P energy: -36.774 tors. eta vs tors. theta energy: -57.030 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -878.812905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.812905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.326390 (E_RNA) where: Base-Base interactions energy: -582.011 where: short stacking energy: -251.512 Base-Backbone interact. energy: -0.905 local terms energy: -299.410310 where: bonds (distance) C4'-P energy: -64.277 bonds (distance) P-C4' energy: -60.539 flat angles C4'-P-C4' energy: -67.050 flat angles P-C4'-P energy: -40.462 tors. eta vs tors. theta energy: -67.084 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: 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: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -742.595937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.595937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.730632 (E_RNA) where: Base-Base interactions energy: -523.152 where: short stacking energy: -194.754 Base-Backbone interact. energy: -2.395 local terms energy: -226.182927 where: bonds (distance) C4'-P energy: -58.513 bonds (distance) P-C4' energy: -57.673 flat angles C4'-P-C4' energy: -45.486 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -43.814 Dist. restrs. and SS energy: 9.135 (S_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: 18 Temperature: 1.350000 Total energy: -753.638528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.638528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.016674 (E_RNA) where: Base-Base interactions energy: -501.458 where: short stacking energy: -213.584 Base-Backbone interact. energy: -1.641 local terms energy: -256.918146 where: bonds (distance) C4'-P energy: -45.523 bonds (distance) P-C4' energy: -52.092 flat angles C4'-P-C4' energy: -69.260 flat angles P-C4'-P energy: -37.139 tors. eta vs tors. theta energy: -52.904 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: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1131.347875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.347875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.235855 (E_RNA) where: Base-Base interactions energy: -807.686 where: short stacking energy: -306.836 Base-Backbone interact. energy: 0.736 local terms energy: -327.285932 where: bonds (distance) C4'-P energy: -58.016 bonds (distance) P-C4' energy: -57.555 flat angles C4'-P-C4' energy: -79.995 flat angles P-C4'-P energy: -50.694 tors. eta vs tors. theta energy: -81.026 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. 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: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1042.245968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.245968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.948360 (E_RNA) where: Base-Base interactions energy: -707.443 where: short stacking energy: -310.836 Base-Backbone interact. energy: -0.722 local terms energy: -335.783274 where: bonds (distance) C4'-P energy: -58.665 bonds (distance) P-C4' energy: -64.232 flat angles C4'-P-C4' energy: -67.666 flat angles P-C4'-P energy: -50.266 tors. eta vs tors. theta energy: -94.954 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: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -946.737123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.737123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.034986 (E_RNA) where: Base-Base interactions energy: -634.301 where: short stacking energy: -280.007 Base-Backbone interact. energy: -0.413 local terms energy: -313.320883 where: bonds (distance) C4'-P energy: -55.979 bonds (distance) P-C4' energy: -60.448 flat angles C4'-P-C4' energy: -68.145 flat angles P-C4'-P energy: -44.993 tors. eta vs tors. theta energy: -83.756 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: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -915.322632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.322632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.521031 (E_RNA) where: Base-Base interactions energy: -617.284 where: short stacking energy: -257.219 Base-Backbone interact. energy: -1.209 local terms energy: -299.028524 where: bonds (distance) C4'-P energy: -58.651 bonds (distance) P-C4' energy: -52.714 flat angles C4'-P-C4' energy: -68.369 flat angles P-C4'-P energy: -46.028 tors. eta vs tors. theta energy: -73.267 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: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -906.454305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.454305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.832556 (E_RNA) where: Base-Base interactions energy: -608.493 where: short stacking energy: -262.369 Base-Backbone interact. energy: 0.650 local terms energy: -298.989733 where: bonds (distance) C4'-P energy: -60.261 bonds (distance) P-C4' energy: -62.358 flat angles C4'-P-C4' energy: -63.087 flat angles P-C4'-P energy: -41.327 tors. eta vs tors. theta energy: -71.956 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: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -858.041644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.041644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.740498 (E_RNA) where: Base-Base interactions energy: -565.820 where: short stacking energy: -245.513 Base-Backbone interact. energy: -0.621 local terms energy: -292.298899 where: bonds (distance) C4'-P energy: -57.166 bonds (distance) P-C4' energy: -64.756 flat angles C4'-P-C4' energy: -62.645 flat angles P-C4'-P energy: -42.103 tors. eta vs tors. theta energy: -65.630 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: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -786.451765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.451765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.109803 (E_RNA) where: Base-Base interactions energy: -532.595 where: short stacking energy: -221.214 Base-Backbone interact. energy: -0.591 local terms energy: -260.924123 where: bonds (distance) C4'-P energy: -52.170 bonds (distance) P-C4' energy: -60.776 flat angles C4'-P-C4' energy: -64.191 flat angles P-C4'-P energy: -36.241 tors. eta vs tors. theta energy: -47.546 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: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -763.593259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.593259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.413599 (E_RNA) where: Base-Base interactions energy: -510.870 where: short stacking energy: -222.028 Base-Backbone interact. energy: -0.812 local terms energy: -257.732155 where: bonds (distance) C4'-P energy: -57.787 bonds (distance) P-C4' energy: -50.679 flat angles C4'-P-C4' energy: -56.801 flat angles P-C4'-P energy: -36.982 tors. eta vs tors. theta energy: -55.483 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: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -713.356381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.356381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.015510 (E_RNA) where: Base-Base interactions energy: -493.496 where: short stacking energy: -196.116 Base-Backbone interact. energy: -2.529 local terms energy: -221.990771 where: bonds (distance) C4'-P energy: -40.515 bonds (distance) P-C4' energy: -48.944 flat angles C4'-P-C4' energy: -58.314 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -44.101 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: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1144.626055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.626055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.645214 (E_RNA) where: Base-Base interactions energy: -809.436 where: short stacking energy: -316.100 Base-Backbone interact. energy: -1.691 local terms energy: -337.518484 where: bonds (distance) C4'-P energy: -64.798 bonds (distance) P-C4' energy: -65.142 flat angles C4'-P-C4' energy: -75.701 flat angles P-C4'-P energy: -45.267 tors. eta vs tors. theta energy: -86.610 Dist. restrs. and SS energy: 4.019 (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: 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: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1043.752544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.752544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.322474 (E_RNA) where: Base-Base interactions energy: -696.778 where: short stacking energy: -299.274 Base-Backbone interact. energy: -0.705 local terms energy: -347.839077 where: bonds (distance) C4'-P energy: -63.463 bonds (distance) P-C4' energy: -73.781 flat angles C4'-P-C4' energy: -71.926 flat angles P-C4'-P energy: -50.532 tors. eta vs tors. theta energy: -88.136 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: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -979.686979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.686979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.150847 (E_RNA) where: Base-Base interactions energy: -647.251 where: short stacking energy: -282.566 Base-Backbone interact. energy: -0.631 local terms energy: -332.268436 where: bonds (distance) C4'-P energy: -61.714 bonds (distance) P-C4' energy: -66.665 flat angles C4'-P-C4' energy: -71.807 flat angles P-C4'-P energy: -50.542 tors. eta vs tors. theta energy: -81.540 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: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -934.914730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.914730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.326705 (E_RNA) where: Base-Base interactions energy: -630.345 where: short stacking energy: -258.688 Base-Backbone interact. energy: -0.748 local terms energy: -304.233668 where: bonds (distance) C4'-P energy: -50.640 bonds (distance) P-C4' energy: -64.036 flat angles C4'-P-C4' energy: -67.624 flat angles P-C4'-P energy: -50.329 tors. eta vs tors. theta energy: -71.606 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -899.566952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.566952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.002963 (E_RNA) where: Base-Base interactions energy: -602.316 where: short stacking energy: -251.237 Base-Backbone interact. energy: 4.171 local terms energy: -301.858527 where: bonds (distance) C4'-P energy: -66.078 bonds (distance) P-C4' energy: -58.901 flat angles C4'-P-C4' energy: -62.758 flat angles P-C4'-P energy: -45.386 tors. eta vs tors. theta energy: -68.735 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: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -858.714731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.714731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.458052 (E_RNA) where: Base-Base interactions energy: -573.924 where: short stacking energy: -227.142 Base-Backbone interact. energy: -1.393 local terms energy: -284.141385 where: bonds (distance) C4'-P energy: -49.093 bonds (distance) P-C4' energy: -60.093 flat angles C4'-P-C4' energy: -63.768 flat angles P-C4'-P energy: -45.335 tors. eta vs tors. theta energy: -65.852 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: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -738.983080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.983080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.538392 (E_RNA) where: Base-Base interactions energy: -477.851 where: short stacking energy: -205.198 Base-Backbone interact. energy: 0.073 local terms energy: -263.760267 where: bonds (distance) C4'-P energy: -56.804 bonds (distance) P-C4' energy: -58.466 flat angles C4'-P-C4' energy: -62.914 flat angles P-C4'-P energy: -38.945 tors. eta vs tors. theta energy: -46.631 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: 20 Temperature: 1.300000 Total energy: -831.263537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.263537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.896166 (E_RNA) where: Base-Base interactions energy: -577.800 where: short stacking energy: -225.295 Base-Backbone interact. energy: -1.474 local terms energy: -255.621911 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -54.595 flat angles C4'-P-C4' energy: -57.794 flat angles P-C4'-P energy: -40.188 tors. eta vs tors. theta energy: -59.451 Dist. restrs. and SS energy: 3.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -706.151318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.151318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.644725 (E_RNA) where: Base-Base interactions energy: -454.872 where: short stacking energy: -190.251 Base-Backbone interact. energy: -1.125 local terms energy: -257.647888 where: bonds (distance) C4'-P energy: -55.241 bonds (distance) P-C4' energy: -55.377 flat angles C4'-P-C4' energy: -58.475 flat angles P-C4'-P energy: -39.085 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 7.493 (S_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: 21 Temperature: 0.900000 Total energy: -1154.563893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.563893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.910181 (E_RNA) where: Base-Base interactions energy: -813.586 where: short stacking energy: -311.134 Base-Backbone interact. energy: -1.290 local terms energy: -343.034070 where: bonds (distance) C4'-P energy: -62.082 bonds (distance) P-C4' energy: -67.429 flat angles C4'-P-C4' energy: -69.299 flat angles P-C4'-P energy: -52.980 tors. eta vs tors. theta energy: -91.243 Dist. restrs. and SS energy: 3.346 (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: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1080.447171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.447171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.075385 (E_RNA) where: Base-Base interactions energy: -741.554 where: short stacking energy: -317.044 Base-Backbone interact. energy: -2.115 local terms energy: -338.405998 where: bonds (distance) C4'-P energy: -56.713 bonds (distance) P-C4' energy: -68.098 flat angles C4'-P-C4' energy: -78.214 flat angles P-C4'-P energy: -44.217 tors. eta vs tors. theta energy: -91.164 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. 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: -961.870580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.870580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.187352 (E_RNA) where: Base-Base interactions energy: -637.286 where: short stacking energy: -291.395 Base-Backbone interact. energy: 0.033 local terms energy: -324.934339 where: bonds (distance) C4'-P energy: -65.542 bonds (distance) P-C4' energy: -67.747 flat angles C4'-P-C4' energy: -61.848 flat angles P-C4'-P energy: -46.608 tors. eta vs tors. theta energy: -83.189 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: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -938.716506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.716506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.927571 (E_RNA) where: Base-Base interactions energy: -619.842 where: short stacking energy: -271.727 Base-Backbone interact. energy: -0.414 local terms energy: -318.671453 where: bonds (distance) C4'-P energy: -53.160 bonds (distance) P-C4' energy: -64.251 flat angles C4'-P-C4' energy: -71.598 flat angles P-C4'-P energy: -54.807 tors. eta vs tors. theta energy: -74.856 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: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -861.902716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.902716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.346364 (E_RNA) where: Base-Base interactions energy: -590.043 where: short stacking energy: -249.179 Base-Backbone interact. energy: 7.537 local terms energy: -279.840651 where: bonds (distance) C4'-P energy: -54.739 bonds (distance) P-C4' energy: -51.584 flat angles C4'-P-C4' energy: -63.014 flat angles P-C4'-P energy: -40.719 tors. eta vs tors. theta energy: -69.784 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: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -864.534175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.534175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.945086 (E_RNA) where: Base-Base interactions energy: -592.613 where: short stacking energy: -241.809 Base-Backbone interact. energy: 0.813 local terms energy: -273.144534 where: bonds (distance) C4'-P energy: -52.461 bonds (distance) P-C4' energy: -56.999 flat angles C4'-P-C4' energy: -67.861 flat angles P-C4'-P energy: -38.561 tors. eta vs tors. theta energy: -57.263 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: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -868.011593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.011593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.563883 (E_RNA) where: Base-Base interactions energy: -586.476 where: short stacking energy: -233.462 Base-Backbone interact. energy: -1.564 local terms energy: -281.524431 where: bonds (distance) C4'-P energy: -58.738 bonds (distance) P-C4' energy: -57.943 flat angles C4'-P-C4' energy: -65.469 flat angles P-C4'-P energy: -43.505 tors. eta vs tors. theta energy: -55.869 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: 9, replica: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -733.403499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.403499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.558618 (E_RNA) where: Base-Base interactions energy: -492.085 where: short stacking energy: -216.128 Base-Backbone interact. energy: -0.179 local terms energy: -247.293855 where: bonds (distance) C4'-P energy: -61.925 bonds (distance) P-C4' energy: -61.778 flat angles C4'-P-C4' energy: -49.402 flat angles P-C4'-P energy: -33.685 tors. eta vs tors. theta energy: -40.504 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: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -677.765029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.765029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.608890 (E_RNA) where: Base-Base interactions energy: -460.335 where: short stacking energy: -189.887 Base-Backbone interact. energy: -0.109 local terms energy: -224.165747 where: bonds (distance) C4'-P energy: -58.067 bonds (distance) P-C4' energy: -55.537 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -42.129 Dist. restrs. and SS energy: 6.844 (S_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: 22 Temperature: 0.900000 Total energy: -1160.371548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.371548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.375569 (E_RNA) where: Base-Base interactions energy: -819.909 where: short stacking energy: -308.643 Base-Backbone interact. energy: -2.319 local terms energy: -342.147880 where: bonds (distance) C4'-P energy: -60.381 bonds (distance) P-C4' energy: -63.861 flat angles C4'-P-C4' energy: -71.263 flat angles P-C4'-P energy: -55.883 tors. eta vs tors. theta energy: -90.759 Dist. restrs. and SS energy: 4.004 (S_DIST_RNA) chem. 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: -1070.663884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.663884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.468213 (E_RNA) where: Base-Base interactions energy: -738.520 where: short stacking energy: -307.778 Base-Backbone interact. energy: -1.911 local terms energy: -332.037274 where: bonds (distance) C4'-P energy: -57.374 bonds (distance) P-C4' energy: -68.429 flat angles C4'-P-C4' energy: -73.210 flat angles P-C4'-P energy: -40.965 tors. eta vs tors. theta energy: -92.060 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: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -999.603180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.603180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.716346 (E_RNA) where: Base-Base interactions energy: -689.549 where: short stacking energy: -297.383 Base-Backbone interact. energy: -0.806 local terms energy: -316.361384 where: bonds (distance) C4'-P energy: -56.883 bonds (distance) P-C4' energy: -66.576 flat angles C4'-P-C4' energy: -70.923 flat angles P-C4'-P energy: -43.089 tors. eta vs tors. theta energy: -78.891 Dist. restrs. and SS energy: 7.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -959.703260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.703260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.214131 (E_RNA) where: Base-Base interactions energy: -644.446 where: short stacking energy: -283.823 Base-Backbone interact. energy: -0.620 local terms energy: -315.147852 where: bonds (distance) C4'-P energy: -54.004 bonds (distance) P-C4' energy: -67.586 flat angles C4'-P-C4' energy: -66.638 flat angles P-C4'-P energy: -45.778 tors. eta vs tors. theta energy: -81.142 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: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -965.606816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.606816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.674255 (E_RNA) where: Base-Base interactions energy: -644.236 where: short stacking energy: -279.970 Base-Backbone interact. energy: -0.269 local terms energy: -321.169378 where: bonds (distance) C4'-P energy: -62.058 bonds (distance) P-C4' energy: -66.675 flat angles C4'-P-C4' energy: -63.567 flat angles P-C4'-P energy: -49.903 tors. eta vs tors. theta energy: -78.966 Dist. restrs. and SS energy: 0.067 (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: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -886.934978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.934978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.587383 (E_RNA) where: Base-Base interactions energy: -590.101 where: short stacking energy: -252.948 Base-Backbone interact. energy: -0.943 local terms energy: -296.543612 where: bonds (distance) C4'-P energy: -60.801 bonds (distance) P-C4' energy: -57.978 flat angles C4'-P-C4' energy: -65.796 flat angles P-C4'-P energy: -44.136 tors. eta vs tors. theta energy: -67.832 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: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -822.980553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.980553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.722333 (E_RNA) where: Base-Base interactions energy: -549.905 where: short stacking energy: -248.440 Base-Backbone interact. energy: -0.535 local terms energy: -275.282737 where: bonds (distance) C4'-P energy: -51.210 bonds (distance) P-C4' energy: -53.733 flat angles C4'-P-C4' energy: -61.032 flat angles P-C4'-P energy: -45.105 tors. eta vs tors. theta energy: -64.202 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -886.911936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.911936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.039635 (E_RNA) where: Base-Base interactions energy: -614.036 where: short stacking energy: -237.082 Base-Backbone interact. energy: 0.343 local terms energy: -279.347081 where: bonds (distance) C4'-P energy: -54.704 bonds (distance) P-C4' energy: -66.004 flat angles C4'-P-C4' energy: -60.270 flat angles P-C4'-P energy: -34.298 tors. eta vs tors. theta energy: -64.072 Dist. restrs. and SS energy: 6.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -731.723982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.723982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.027097 (E_RNA) where: Base-Base interactions energy: -484.151 where: short stacking energy: -191.839 Base-Backbone interact. energy: -1.269 local terms energy: -252.606957 where: bonds (distance) C4'-P energy: -53.807 bonds (distance) P-C4' energy: -55.475 flat angles C4'-P-C4' energy: -53.650 flat angles P-C4'-P energy: -35.924 tors. eta vs tors. theta energy: -53.751 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: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -699.952999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.952999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.659733 (E_RNA) where: Base-Base interactions energy: -468.992 where: short stacking energy: -185.836 Base-Backbone interact. energy: -0.782 local terms energy: -231.886502 where: bonds (distance) C4'-P energy: -47.856 bonds (distance) P-C4' energy: -55.600 flat angles C4'-P-C4' energy: -57.177 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -35.033 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: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1162.419809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.419809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.975463 (E_RNA) where: Base-Base interactions energy: -833.074 where: short stacking energy: -303.153 Base-Backbone interact. energy: -3.775 local terms energy: -329.126131 where: bonds (distance) C4'-P energy: -57.821 bonds (distance) P-C4' energy: -62.922 flat angles C4'-P-C4' energy: -72.871 flat angles P-C4'-P energy: -56.977 tors. eta vs tors. theta energy: -78.535 Dist. restrs. and SS energy: 3.556 (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: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1040.408149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.408149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.570007 (E_RNA) where: Base-Base interactions energy: -710.254 where: short stacking energy: -305.376 Base-Backbone interact. energy: -1.070 local terms energy: -331.245698 where: bonds (distance) C4'-P energy: -58.683 bonds (distance) P-C4' energy: -61.354 flat angles C4'-P-C4' energy: -75.023 flat angles P-C4'-P energy: -48.499 tors. eta vs tors. theta energy: -87.686 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: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -995.173571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.173571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.719768 (E_RNA) where: Base-Base interactions energy: -699.825 where: short stacking energy: -302.352 Base-Backbone interact. energy: -2.292 local terms energy: -297.602776 where: bonds (distance) C4'-P energy: -56.635 bonds (distance) P-C4' energy: -55.459 flat angles C4'-P-C4' energy: -55.957 flat angles P-C4'-P energy: -50.124 tors. eta vs tors. theta energy: -79.428 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: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -978.580930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.580930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.448938 (E_RNA) where: Base-Base interactions energy: -660.706 where: short stacking energy: -299.983 Base-Backbone interact. energy: -0.448 local terms energy: -318.295212 where: bonds (distance) C4'-P energy: -50.137 bonds (distance) P-C4' energy: -58.600 flat angles C4'-P-C4' energy: -67.364 flat angles P-C4'-P energy: -47.310 tors. eta vs tors. theta energy: -94.884 Dist. restrs. and SS energy: 0.868 (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: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -926.464420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.464420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.785828 (E_RNA) where: Base-Base interactions energy: -625.310 where: short stacking energy: -267.686 Base-Backbone interact. energy: -0.076 local terms energy: -301.400233 where: bonds (distance) C4'-P energy: -55.135 bonds (distance) P-C4' energy: -62.119 flat angles C4'-P-C4' energy: -72.248 flat angles P-C4'-P energy: -45.823 tors. eta vs tors. theta energy: -66.075 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: 6, replica: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -894.907338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.907338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.650368 (E_RNA) where: Base-Base interactions energy: -587.981 where: short stacking energy: -255.430 Base-Backbone interact. energy: -0.501 local terms energy: -308.169276 where: bonds (distance) C4'-P energy: -63.459 bonds (distance) P-C4' energy: -64.049 flat angles C4'-P-C4' energy: -60.090 flat angles P-C4'-P energy: -43.554 tors. eta vs tors. theta energy: -77.017 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -856.506098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.506098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.582112 (E_RNA) where: Base-Base interactions energy: -590.516 where: short stacking energy: -241.898 Base-Backbone interact. energy: 0.388 local terms energy: -267.453551 where: bonds (distance) C4'-P energy: -50.229 bonds (distance) P-C4' energy: -43.626 flat angles C4'-P-C4' energy: -70.553 flat angles P-C4'-P energy: -38.945 tors. eta vs tors. theta energy: -64.101 Dist. restrs. and SS energy: 1.076 (S_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: -897.075374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.075374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.413932 (E_RNA) where: Base-Base interactions energy: -627.180 where: short stacking energy: -242.424 Base-Backbone interact. energy: -2.417 local terms energy: -270.817805 where: bonds (distance) C4'-P energy: -55.923 bonds (distance) P-C4' energy: -45.444 flat angles C4'-P-C4' energy: -62.123 flat angles P-C4'-P energy: -43.124 tors. eta vs tors. theta energy: -64.204 Dist. restrs. and SS energy: 3.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -769.341281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.341281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.162722 (E_RNA) where: Base-Base interactions energy: -509.998 where: short stacking energy: -201.315 Base-Backbone interact. energy: 2.560 local terms energy: -269.724290 where: bonds (distance) C4'-P energy: -54.329 bonds (distance) P-C4' energy: -67.446 flat angles C4'-P-C4' energy: -58.677 flat angles P-C4'-P energy: -37.216 tors. eta vs tors. theta energy: -52.057 Dist. restrs. and SS energy: 7.821 (S_DIST_RNA) chem. 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: -703.309361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.309361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.395487 (E_RNA) where: Base-Base interactions energy: -481.313 where: short stacking energy: -217.752 Base-Backbone interact. energy: -0.838 local terms energy: -225.243877 where: bonds (distance) C4'-P energy: -55.952 bonds (distance) P-C4' energy: -53.918 flat angles C4'-P-C4' energy: -38.334 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -51.977 Dist. restrs. and SS energy: 4.086 (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: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1154.293744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.293744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.038995 (E_RNA) where: Base-Base interactions energy: -824.833 where: short stacking energy: -311.486 Base-Backbone interact. energy: -2.643 local terms energy: -333.563147 where: bonds (distance) C4'-P energy: -64.560 bonds (distance) P-C4' energy: -60.118 flat angles C4'-P-C4' energy: -70.271 flat angles P-C4'-P energy: -56.892 tors. eta vs tors. theta energy: -81.721 Dist. restrs. and SS energy: 6.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1069.483505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.483505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.600757 (E_RNA) where: Base-Base interactions energy: -741.900 where: short stacking energy: -318.615 Base-Backbone interact. energy: -1.830 local terms energy: -326.871339 where: bonds (distance) C4'-P energy: -58.542 bonds (distance) P-C4' energy: -54.158 flat angles C4'-P-C4' energy: -65.518 flat angles P-C4'-P energy: -55.210 tors. eta vs tors. theta energy: -93.443 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: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1008.557548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.557548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.699172 (E_RNA) where: Base-Base interactions energy: -669.429 where: short stacking energy: -301.815 Base-Backbone interact. energy: -0.449 local terms energy: -338.821170 where: bonds (distance) C4'-P energy: -71.215 bonds (distance) P-C4' energy: -66.084 flat angles C4'-P-C4' energy: -68.740 flat angles P-C4'-P energy: -47.914 tors. eta vs tors. theta energy: -84.868 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: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -981.220782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.220782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.325360 (E_RNA) where: Base-Base interactions energy: -665.464 where: short stacking energy: -284.540 Base-Backbone interact. energy: -1.925 local terms energy: -318.936597 where: bonds (distance) C4'-P energy: -62.462 bonds (distance) P-C4' energy: -64.060 flat angles C4'-P-C4' energy: -67.079 flat angles P-C4'-P energy: -46.108 tors. eta vs tors. theta energy: -79.228 Dist. restrs. and SS energy: 5.105 (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: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -939.260809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.260809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.428069 (E_RNA) where: Base-Base interactions energy: -639.629 where: short stacking energy: -268.912 Base-Backbone interact. energy: -0.114 local terms energy: -299.685061 where: bonds (distance) C4'-P energy: -61.299 bonds (distance) P-C4' energy: -58.438 flat angles C4'-P-C4' energy: -59.853 flat angles P-C4'-P energy: -41.061 tors. eta vs tors. theta energy: -79.034 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -855.663808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.663808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.068825 (E_RNA) where: Base-Base interactions energy: -571.983 where: short stacking energy: -242.107 Base-Backbone interact. energy: -1.035 local terms energy: -284.050417 where: bonds (distance) C4'-P energy: -56.852 bonds (distance) P-C4' energy: -57.334 flat angles C4'-P-C4' energy: -61.519 flat angles P-C4'-P energy: -43.730 tors. eta vs tors. theta energy: -64.616 Dist. restrs. and SS energy: 1.405 (S_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: -893.162511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.162511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.967605 (E_RNA) where: Base-Base interactions energy: -617.430 where: short stacking energy: -247.976 Base-Backbone interact. energy: -0.075 local terms energy: -278.462945 where: bonds (distance) C4'-P energy: -49.092 bonds (distance) P-C4' energy: -60.506 flat angles C4'-P-C4' energy: -59.189 flat angles P-C4'-P energy: -40.585 tors. eta vs tors. theta energy: -69.090 Dist. restrs. and SS energy: 2.805 (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: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -826.637089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.637089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.087613 (E_RNA) where: Base-Base interactions energy: -553.133 where: short stacking energy: -224.060 Base-Backbone interact. energy: 0.380 local terms energy: -274.334655 where: bonds (distance) C4'-P energy: -48.013 bonds (distance) P-C4' energy: -50.882 flat angles C4'-P-C4' energy: -65.953 flat angles P-C4'-P energy: -40.442 tors. eta vs tors. theta energy: -69.046 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: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -732.130550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.130550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.069304 (E_RNA) where: Base-Base interactions energy: -494.251 where: short stacking energy: -211.779 Base-Backbone interact. energy: -1.040 local terms energy: -239.778097 where: bonds (distance) C4'-P energy: -49.849 bonds (distance) P-C4' energy: -55.848 flat angles C4'-P-C4' energy: -58.470 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -49.242 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: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -725.333959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.333959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.727240 (E_RNA) where: Base-Base interactions energy: -488.723 where: short stacking energy: -201.586 Base-Backbone interact. energy: -0.882 local terms energy: -247.122203 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -52.365 flat angles P-C4'-P energy: -44.835 tors. eta vs tors. theta energy: -63.661 Dist. restrs. and SS energy: 11.393 (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: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1141.577802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.577802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.544864 (E_RNA) where: Base-Base interactions energy: -819.685 where: short stacking energy: -303.236 Base-Backbone interact. energy: -3.890 local terms energy: -324.969781 where: bonds (distance) C4'-P energy: -64.425 bonds (distance) P-C4' energy: -57.747 flat angles C4'-P-C4' energy: -68.832 flat angles P-C4'-P energy: -46.765 tors. eta vs tors. theta energy: -87.201 Dist. restrs. and SS energy: 6.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1068.063843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.063843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.801040 (E_RNA) where: Base-Base interactions energy: -711.197 where: short stacking energy: -305.522 Base-Backbone interact. energy: -1.815 local terms energy: -356.788545 where: bonds (distance) C4'-P energy: -70.871 bonds (distance) P-C4' energy: -67.265 flat angles C4'-P-C4' energy: -72.199 flat angles P-C4'-P energy: -52.149 tors. eta vs tors. theta energy: -94.304 Dist. restrs. and SS energy: 1.737 (S_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: -1010.575512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.575512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.240080 (E_RNA) where: Base-Base interactions energy: -692.773 where: short stacking energy: -307.815 Base-Backbone interact. energy: -0.566 local terms energy: -317.901247 where: bonds (distance) C4'-P energy: -54.035 bonds (distance) P-C4' energy: -59.067 flat angles C4'-P-C4' energy: -66.987 flat angles P-C4'-P energy: -44.184 tors. eta vs tors. theta energy: -93.629 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: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -942.854152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.854152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.115355 (E_RNA) where: Base-Base interactions energy: -622.075 where: short stacking energy: -270.327 Base-Backbone interact. energy: 0.174 local terms energy: -321.214049 where: bonds (distance) C4'-P energy: -68.669 bonds (distance) P-C4' energy: -62.508 flat angles C4'-P-C4' energy: -71.460 flat angles P-C4'-P energy: -39.598 tors. eta vs tors. theta energy: -78.980 Dist. restrs. and SS energy: 0.261 (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: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -942.964141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.964141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.576700 (E_RNA) where: Base-Base interactions energy: -655.664 where: short stacking energy: -276.026 Base-Backbone interact. energy: -2.628 local terms energy: -290.284830 where: bonds (distance) C4'-P energy: -52.401 bonds (distance) P-C4' energy: -58.861 flat angles C4'-P-C4' energy: -62.126 flat angles P-C4'-P energy: -46.559 tors. eta vs tors. theta energy: -70.339 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: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -908.902400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.902400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.634245 (E_RNA) where: Base-Base interactions energy: -632.399 where: short stacking energy: -257.073 Base-Backbone interact. energy: -0.725 local terms energy: -278.510800 where: bonds (distance) C4'-P energy: -48.785 bonds (distance) P-C4' energy: -62.727 flat angles C4'-P-C4' energy: -58.046 flat angles P-C4'-P energy: -41.654 tors. eta vs tors. theta energy: -67.300 Dist. restrs. and SS energy: 2.732 (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: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -854.091926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.091926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.527030 (E_RNA) where: Base-Base interactions energy: -571.742 where: short stacking energy: -255.370 Base-Backbone interact. energy: -1.017 local terms energy: -282.767633 where: bonds (distance) C4'-P energy: -62.908 bonds (distance) P-C4' energy: -60.139 flat angles C4'-P-C4' energy: -58.839 flat angles P-C4'-P energy: -38.861 tors. eta vs tors. theta energy: -62.022 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -880.369720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.369720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.817045 (E_RNA) where: Base-Base interactions energy: -595.308 where: short stacking energy: -256.475 Base-Backbone interact. energy: -0.820 local terms energy: -284.689033 where: bonds (distance) C4'-P energy: -56.862 bonds (distance) P-C4' energy: -47.234 flat angles C4'-P-C4' energy: -64.470 flat angles P-C4'-P energy: -41.443 tors. eta vs tors. theta energy: -74.680 Dist. restrs. and SS energy: 0.447 (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: 25 Temperature: 1.300000 Total energy: -721.907112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.907112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.915172 (E_RNA) where: Base-Base interactions energy: -498.722 where: short stacking energy: -194.495 Base-Backbone interact. energy: -2.318 local terms energy: -225.874701 where: bonds (distance) C4'-P energy: -53.726 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -48.070 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -45.175 Dist. restrs. and SS energy: 5.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -732.222592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.222592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.341630 (E_RNA) where: Base-Base interactions energy: -488.924 where: short stacking energy: -198.800 Base-Backbone interact. energy: -0.608 local terms energy: -244.810010 where: bonds (distance) C4'-P energy: -48.209 bonds (distance) P-C4' energy: -55.781 flat angles C4'-P-C4' energy: -58.117 flat angles P-C4'-P energy: -37.226 tors. eta vs tors. theta energy: -45.477 Dist. restrs. and SS energy: 2.119 (S_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: 26 Temperature: 0.900000 Total energy: -1150.269507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.269507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.866660 (E_RNA) where: Base-Base interactions energy: -800.686 where: short stacking energy: -319.851 Base-Backbone interact. energy: -1.046 local terms energy: -355.134707 where: bonds (distance) C4'-P energy: -70.415 bonds (distance) P-C4' energy: -72.153 flat angles C4'-P-C4' energy: -74.448 flat angles P-C4'-P energy: -44.577 tors. eta vs tors. theta energy: -93.540 Dist. restrs. and SS energy: 6.597 (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: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1086.291485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.291485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.965533 (E_RNA) where: Base-Base interactions energy: -732.038 where: short stacking energy: -340.439 Base-Backbone interact. energy: -0.658 local terms energy: -356.269871 where: bonds (distance) C4'-P energy: -66.829 bonds (distance) P-C4' energy: -68.681 flat angles C4'-P-C4' energy: -70.936 flat angles P-C4'-P energy: -47.840 tors. eta vs tors. theta energy: -101.984 Dist. restrs. and SS energy: 2.674 (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: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1002.873789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.873789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.295933 (E_RNA) where: Base-Base interactions energy: -675.605 where: short stacking energy: -289.367 Base-Backbone interact. energy: -1.038 local terms energy: -326.652632 where: bonds (distance) C4'-P energy: -68.558 bonds (distance) P-C4' energy: -60.023 flat angles C4'-P-C4' energy: -66.360 flat angles P-C4'-P energy: -46.743 tors. eta vs tors. theta energy: -84.968 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1011.354746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.354746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.675355 (E_RNA) where: Base-Base interactions energy: -683.549 where: short stacking energy: -285.812 Base-Backbone interact. energy: -0.408 local terms energy: -327.718910 where: bonds (distance) C4'-P energy: -56.678 bonds (distance) P-C4' energy: -62.111 flat angles C4'-P-C4' energy: -77.097 flat angles P-C4'-P energy: -50.055 tors. eta vs tors. theta energy: -81.778 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: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -965.622345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.622345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.186170 (E_RNA) where: Base-Base interactions energy: -647.524 where: short stacking energy: -289.472 Base-Backbone interact. energy: -1.589 local terms energy: -323.073039 where: bonds (distance) C4'-P energy: -59.383 bonds (distance) P-C4' energy: -61.046 flat angles C4'-P-C4' energy: -69.253 flat angles P-C4'-P energy: -49.894 tors. eta vs tors. theta energy: -83.498 Dist. restrs. and SS energy: 6.564 (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: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -935.749745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.749745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.272867 (E_RNA) where: Base-Base interactions energy: -651.758 where: short stacking energy: -275.749 Base-Backbone interact. energy: 1.025 local terms energy: -286.539390 where: bonds (distance) C4'-P energy: -52.934 bonds (distance) P-C4' energy: -65.137 flat angles C4'-P-C4' energy: -63.219 flat angles P-C4'-P energy: -35.117 tors. eta vs tors. theta energy: -70.132 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -914.875811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.875811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.618634 (E_RNA) where: Base-Base interactions energy: -613.576 where: short stacking energy: -268.790 Base-Backbone interact. energy: 1.500 local terms energy: -303.542611 where: bonds (distance) C4'-P energy: -56.572 bonds (distance) P-C4' energy: -52.237 flat angles C4'-P-C4' energy: -66.262 flat angles P-C4'-P energy: -46.833 tors. eta vs tors. theta energy: -81.638 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: 8, replica: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -834.454398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.454398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.005484 (E_RNA) where: Base-Base interactions energy: -568.438 where: short stacking energy: -248.016 Base-Backbone interact. energy: 0.508 local terms energy: -267.075807 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -54.799 flat angles C4'-P-C4' energy: -63.731 flat angles P-C4'-P energy: -46.637 tors. eta vs tors. theta energy: -59.591 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: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -759.859382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.859382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.327556 (E_RNA) where: Base-Base interactions energy: -512.166 where: short stacking energy: -220.026 Base-Backbone interact. energy: -2.040 local terms energy: -257.121160 where: bonds (distance) C4'-P energy: -59.017 bonds (distance) P-C4' energy: -47.137 flat angles C4'-P-C4' energy: -61.223 flat angles P-C4'-P energy: -38.320 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 11.468 (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: 26 Temperature: 1.350000 Total energy: -709.739901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.739901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.921258 (E_RNA) where: Base-Base interactions energy: -475.645 where: short stacking energy: -206.502 Base-Backbone interact. energy: -0.965 local terms energy: -237.311442 where: bonds (distance) C4'-P energy: -55.311 bonds (distance) P-C4' energy: -40.271 flat angles C4'-P-C4' energy: -64.681 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -52.679 Dist. restrs. and SS energy: 4.181 (S_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: 27 Temperature: 0.900000 Total energy: -1147.176499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.176499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.633632 (E_RNA) where: Base-Base interactions energy: -797.209 where: short stacking energy: -318.397 Base-Backbone interact. energy: -0.787 local terms energy: -354.638107 where: bonds (distance) C4'-P energy: -67.609 bonds (distance) P-C4' energy: -65.384 flat angles C4'-P-C4' energy: -73.503 flat angles P-C4'-P energy: -50.611 tors. eta vs tors. theta energy: -97.531 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: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1091.781921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.781921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.296142 (E_RNA) where: Base-Base interactions energy: -751.236 where: short stacking energy: -317.622 Base-Backbone interact. energy: -0.036 local terms energy: -342.024251 where: bonds (distance) C4'-P energy: -51.690 bonds (distance) P-C4' energy: -71.728 flat angles C4'-P-C4' energy: -73.994 flat angles P-C4'-P energy: -48.436 tors. eta vs tors. theta energy: -96.176 Dist. restrs. and SS energy: 1.514 (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: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -979.199298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.199298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.632990 (E_RNA) where: Base-Base interactions energy: -664.013 where: short stacking energy: -295.455 Base-Backbone interact. energy: -0.796 local terms energy: -314.824045 where: bonds (distance) C4'-P energy: -58.013 bonds (distance) P-C4' energy: -56.051 flat angles C4'-P-C4' energy: -63.283 flat angles P-C4'-P energy: -49.145 tors. eta vs tors. theta energy: -88.332 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: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -980.212360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.212360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.628358 (E_RNA) where: Base-Base interactions energy: -673.854 where: short stacking energy: -292.029 Base-Backbone interact. energy: -2.369 local terms energy: -311.404805 where: bonds (distance) C4'-P energy: -59.449 bonds (distance) P-C4' energy: -61.377 flat angles C4'-P-C4' energy: -65.618 flat angles P-C4'-P energy: -43.613 tors. eta vs tors. theta energy: -81.348 Dist. restrs. and SS energy: 7.416 (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: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1003.664181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.664181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.137444 (E_RNA) where: Base-Base interactions energy: -679.968 where: short stacking energy: -288.684 Base-Backbone interact. energy: -0.079 local terms energy: -324.090509 where: bonds (distance) C4'-P energy: -60.906 bonds (distance) P-C4' energy: -59.628 flat angles C4'-P-C4' energy: -77.452 flat angles P-C4'-P energy: -46.298 tors. eta vs tors. theta energy: -79.806 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: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -937.375270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.375270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.859027 (E_RNA) where: Base-Base interactions energy: -630.674 where: short stacking energy: -255.200 Base-Backbone interact. energy: -1.296 local terms energy: -307.889686 where: bonds (distance) C4'-P energy: -66.176 bonds (distance) P-C4' energy: -59.886 flat angles C4'-P-C4' energy: -64.720 flat angles P-C4'-P energy: -39.520 tors. eta vs tors. theta energy: -77.587 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: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -906.811984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.811984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.540743 (E_RNA) where: Base-Base interactions energy: -623.499 where: short stacking energy: -265.251 Base-Backbone interact. energy: -0.185 local terms energy: -283.856352 where: bonds (distance) C4'-P energy: -60.834 bonds (distance) P-C4' energy: -62.747 flat angles C4'-P-C4' energy: -57.246 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -75.940 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -844.176170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.176170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.305402 (E_RNA) where: Base-Base interactions energy: -566.418 where: short stacking energy: -249.526 Base-Backbone interact. energy: -0.992 local terms energy: -280.895216 where: bonds (distance) C4'-P energy: -55.486 bonds (distance) P-C4' energy: -49.644 flat angles C4'-P-C4' energy: -62.284 flat angles P-C4'-P energy: -40.162 tors. eta vs tors. theta energy: -73.319 Dist. restrs. and SS energy: 4.129 (S_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: 27 Temperature: 1.300000 Total energy: -700.719691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.719691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.627395 (E_RNA) where: Base-Base interactions energy: -496.149 where: short stacking energy: -191.958 Base-Backbone interact. energy: -0.655 local terms energy: -208.823684 where: bonds (distance) C4'-P energy: -46.003 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -49.545 flat angles P-C4'-P energy: -31.171 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 4.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -693.042186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.042186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.171741 (E_RNA) where: Base-Base interactions energy: -459.177 where: short stacking energy: -197.473 Base-Backbone interact. energy: -2.385 local terms energy: -236.610195 where: bonds (distance) C4'-P energy: -52.063 bonds (distance) P-C4' energy: -50.189 flat angles C4'-P-C4' energy: -56.582 flat angles P-C4'-P energy: -35.470 tors. eta vs tors. theta energy: -42.306 Dist. restrs. and SS energy: 5.130 (S_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: 28 Temperature: 0.900000 Total energy: -1155.617004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.617004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.485366 (E_RNA) where: Base-Base interactions energy: -831.289 where: short stacking energy: -314.522 Base-Backbone interact. energy: -2.098 local terms energy: -328.098147 where: bonds (distance) C4'-P energy: -56.641 bonds (distance) P-C4' energy: -69.694 flat angles C4'-P-C4' energy: -71.188 flat angles P-C4'-P energy: -40.408 tors. eta vs tors. theta energy: -90.168 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: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1098.578429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.578429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.346502 (E_RNA) where: Base-Base interactions energy: -739.389 where: short stacking energy: -334.299 Base-Backbone interact. energy: 0.837 local terms energy: -361.794381 where: bonds (distance) C4'-P energy: -71.749 bonds (distance) P-C4' energy: -66.961 flat angles C4'-P-C4' energy: -68.468 flat angles P-C4'-P energy: -55.715 tors. eta vs tors. theta energy: -98.902 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: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1016.563246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.563246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.780349 (E_RNA) where: Base-Base interactions energy: -697.264 where: short stacking energy: -313.640 Base-Backbone interact. energy: -0.361 local terms energy: -326.155513 where: bonds (distance) C4'-P energy: -70.411 bonds (distance) P-C4' energy: -53.725 flat angles C4'-P-C4' energy: -66.378 flat angles P-C4'-P energy: -43.339 tors. eta vs tors. theta energy: -92.303 Dist. restrs. and SS energy: 7.217 (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: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -961.018726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.018726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.336052 (E_RNA) where: Base-Base interactions energy: -647.063 where: short stacking energy: -279.177 Base-Backbone interact. energy: -0.781 local terms energy: -313.491780 where: bonds (distance) C4'-P energy: -57.358 bonds (distance) P-C4' energy: -61.087 flat angles C4'-P-C4' energy: -69.597 flat angles P-C4'-P energy: -42.864 tors. eta vs tors. theta energy: -82.586 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: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -978.639683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.639683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.647225 (E_RNA) where: Base-Base interactions energy: -682.605 where: short stacking energy: -272.360 Base-Backbone interact. energy: 1.221 local terms energy: -298.263932 where: bonds (distance) C4'-P energy: -56.715 bonds (distance) P-C4' energy: -69.843 flat angles C4'-P-C4' energy: -63.499 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -77.384 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: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -895.752829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.752829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.311994 (E_RNA) where: Base-Base interactions energy: -602.059 where: short stacking energy: -239.837 Base-Backbone interact. energy: -1.155 local terms energy: -299.097452 where: bonds (distance) C4'-P energy: -61.314 bonds (distance) P-C4' energy: -61.920 flat angles C4'-P-C4' energy: -63.409 flat angles P-C4'-P energy: -44.778 tors. eta vs tors. theta energy: -67.675 Dist. restrs. and SS energy: 6.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -920.318497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.318497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.421461 (E_RNA) where: Base-Base interactions energy: -623.157 where: short stacking energy: -255.242 Base-Backbone interact. energy: -0.544 local terms energy: -298.720087 where: bonds (distance) C4'-P energy: -53.691 bonds (distance) P-C4' energy: -55.603 flat angles C4'-P-C4' energy: -68.700 flat angles P-C4'-P energy: -42.586 tors. eta vs tors. theta energy: -78.141 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -822.928043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.928043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.463427 (E_RNA) where: Base-Base interactions energy: -569.782 where: short stacking energy: -236.439 Base-Backbone interact. energy: 0.852 local terms energy: -258.533931 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -52.045 flat angles C4'-P-C4' energy: -55.381 flat angles P-C4'-P energy: -52.129 tors. eta vs tors. theta energy: -62.117 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: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -721.132657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.132657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.308654 (E_RNA) where: Base-Base interactions energy: -466.054 where: short stacking energy: -196.685 Base-Backbone interact. energy: -0.857 local terms energy: -255.398218 where: bonds (distance) C4'-P energy: -62.025 bonds (distance) P-C4' energy: -42.551 flat angles C4'-P-C4' energy: -53.556 flat angles P-C4'-P energy: -40.876 tors. eta vs tors. theta energy: -56.390 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -719.242465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.242465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.588351 (E_RNA) where: Base-Base interactions energy: -480.610 where: short stacking energy: -198.500 Base-Backbone interact. energy: 0.233 local terms energy: -243.211559 where: bonds (distance) C4'-P energy: -40.195 bonds (distance) P-C4' energy: -58.638 flat angles C4'-P-C4' energy: -54.582 flat angles P-C4'-P energy: -41.738 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 4.346 (S_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: 29 Temperature: 0.900000 Total energy: -1166.918515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.918515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.904216 (E_RNA) where: Base-Base interactions energy: -839.294 where: short stacking energy: -315.488 Base-Backbone interact. energy: -0.585 local terms energy: -334.025680 where: bonds (distance) C4'-P energy: -60.224 bonds (distance) P-C4' energy: -72.005 flat angles C4'-P-C4' energy: -72.862 flat angles P-C4'-P energy: -44.718 tors. eta vs tors. theta energy: -84.217 Dist. restrs. and SS energy: 6.986 (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: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1097.730479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.730479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.941545 (E_RNA) where: Base-Base interactions energy: -755.639 where: short stacking energy: -326.738 Base-Backbone interact. energy: -1.234 local terms energy: -343.067716 where: bonds (distance) C4'-P energy: -62.601 bonds (distance) P-C4' energy: -69.197 flat angles C4'-P-C4' energy: -70.518 flat angles P-C4'-P energy: -45.520 tors. eta vs tors. theta energy: -95.231 Dist. restrs. and SS energy: 2.211 (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: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1030.481156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.481156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.146013 (E_RNA) where: Base-Base interactions energy: -705.718 where: short stacking energy: -317.732 Base-Backbone interact. energy: -1.175 local terms energy: -330.253699 where: bonds (distance) C4'-P energy: -49.137 bonds (distance) P-C4' energy: -68.717 flat angles C4'-P-C4' energy: -66.904 flat angles P-C4'-P energy: -52.842 tors. eta vs tors. theta energy: -92.654 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: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -967.735506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.735506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.193790 (E_RNA) where: Base-Base interactions energy: -654.929 where: short stacking energy: -292.483 Base-Backbone interact. energy: -1.691 local terms energy: -311.573802 where: bonds (distance) C4'-P energy: -65.409 bonds (distance) P-C4' energy: -58.128 flat angles C4'-P-C4' energy: -56.467 flat angles P-C4'-P energy: -45.699 tors. eta vs tors. theta energy: -85.872 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -982.778951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.778951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.421861 (E_RNA) where: Base-Base interactions energy: -666.168 where: short stacking energy: -276.315 Base-Backbone interact. energy: -0.143 local terms energy: -317.110882 where: bonds (distance) C4'-P energy: -63.979 bonds (distance) P-C4' energy: -53.298 flat angles C4'-P-C4' energy: -63.105 flat angles P-C4'-P energy: -52.538 tors. eta vs tors. theta energy: -84.191 Dist. restrs. and SS energy: 0.643 (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: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -933.620030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.620030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.425553 (E_RNA) where: Base-Base interactions energy: -626.176 where: short stacking energy: -273.646 Base-Backbone interact. energy: -0.516 local terms energy: -309.733617 where: bonds (distance) C4'-P energy: -58.878 bonds (distance) P-C4' energy: -63.131 flat angles C4'-P-C4' energy: -68.543 flat angles P-C4'-P energy: -43.923 tors. eta vs tors. theta energy: -75.259 Dist. restrs. and SS energy: 2.806 (S_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: -871.954778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.954778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.426392 (E_RNA) where: Base-Base interactions energy: -598.446 where: short stacking energy: -250.146 Base-Backbone interact. energy: -1.011 local terms energy: -275.968567 where: bonds (distance) C4'-P energy: -58.841 bonds (distance) P-C4' energy: -51.236 flat angles C4'-P-C4' energy: -58.981 flat angles P-C4'-P energy: -43.833 tors. eta vs tors. theta energy: -63.077 Dist. restrs. and SS energy: 3.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -868.415588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.415588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.012294 (E_RNA) where: Base-Base interactions energy: -595.754 where: short stacking energy: -273.763 Base-Backbone interact. energy: 0.267 local terms energy: -276.524979 where: bonds (distance) C4'-P energy: -49.387 bonds (distance) P-C4' energy: -43.035 flat angles C4'-P-C4' energy: -65.861 flat angles P-C4'-P energy: -43.895 tors. eta vs tors. theta energy: -74.348 Dist. restrs. and SS energy: 3.597 (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: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -725.533518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.533518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.677418 (E_RNA) where: Base-Base interactions energy: -488.484 where: short stacking energy: -208.373 Base-Backbone interact. energy: 0.914 local terms energy: -248.107692 where: bonds (distance) C4'-P energy: -57.649 bonds (distance) P-C4' energy: -55.433 flat angles C4'-P-C4' energy: -49.620 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -55.010 Dist. restrs. and SS energy: 10.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -696.931072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.931072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.295910 (E_RNA) where: Base-Base interactions energy: -474.536 where: short stacking energy: -189.981 Base-Backbone interact. energy: -0.186 local terms energy: -223.573917 where: bonds (distance) C4'-P energy: -53.213 bonds (distance) P-C4' energy: -51.191 flat angles C4'-P-C4' energy: -54.427 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 1.365 (S_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: 30 Temperature: 0.900000 Total energy: -1154.564641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.564641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.443261 (E_RNA) where: Base-Base interactions energy: -817.482 where: short stacking energy: -292.164 Base-Backbone interact. energy: -1.725 local terms energy: -341.236726 where: bonds (distance) C4'-P energy: -66.688 bonds (distance) P-C4' energy: -67.214 flat angles C4'-P-C4' energy: -64.433 flat angles P-C4'-P energy: -53.414 tors. eta vs tors. theta energy: -89.488 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: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1091.456993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.456993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.069827 (E_RNA) where: Base-Base interactions energy: -766.983 where: short stacking energy: -304.543 Base-Backbone interact. energy: -1.386 local terms energy: -324.700798 where: bonds (distance) C4'-P energy: -49.044 bonds (distance) P-C4' energy: -70.234 flat angles C4'-P-C4' energy: -71.194 flat angles P-C4'-P energy: -44.138 tors. eta vs tors. theta energy: -90.092 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1034.671422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.671422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.356618 (E_RNA) where: Base-Base interactions energy: -715.319 where: short stacking energy: -313.802 Base-Backbone interact. energy: -0.539 local terms energy: -324.499306 where: bonds (distance) C4'-P energy: -55.549 bonds (distance) P-C4' energy: -63.835 flat angles C4'-P-C4' energy: -68.873 flat angles P-C4'-P energy: -42.753 tors. eta vs tors. theta energy: -93.489 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: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -974.035028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.035028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.898093 (E_RNA) where: Base-Base interactions energy: -653.435 where: short stacking energy: -295.657 Base-Backbone interact. energy: -1.358 local terms energy: -320.105733 where: bonds (distance) C4'-P energy: -61.180 bonds (distance) P-C4' energy: -59.012 flat angles C4'-P-C4' energy: -69.468 flat angles P-C4'-P energy: -44.411 tors. eta vs tors. theta energy: -86.034 Dist. restrs. and SS energy: 0.863 (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: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -973.576510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.576510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.637338 (E_RNA) where: Base-Base interactions energy: -686.934 where: short stacking energy: -284.840 Base-Backbone interact. energy: 3.071 local terms energy: -290.774391 where: bonds (distance) C4'-P energy: -59.525 bonds (distance) P-C4' energy: -49.295 flat angles C4'-P-C4' energy: -59.675 flat angles P-C4'-P energy: -45.497 tors. eta vs tors. theta energy: -76.783 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: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -928.413021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.413021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.180301 (E_RNA) where: Base-Base interactions energy: -634.149 where: short stacking energy: -251.922 Base-Backbone interact. energy: -0.768 local terms energy: -295.263246 where: bonds (distance) C4'-P energy: -49.576 bonds (distance) P-C4' energy: -62.206 flat angles C4'-P-C4' energy: -66.065 flat angles P-C4'-P energy: -48.300 tors. eta vs tors. theta energy: -69.116 Dist. restrs. and SS energy: 1.767 (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: 30 Temperature: 1.200000 Total energy: -883.799224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.799224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.542345 (E_RNA) where: Base-Base interactions energy: -604.594 where: short stacking energy: -248.919 Base-Backbone interact. energy: 2.696 local terms energy: -287.644132 where: bonds (distance) C4'-P energy: -59.579 bonds (distance) P-C4' energy: -48.477 flat angles C4'-P-C4' energy: -60.964 flat angles P-C4'-P energy: -45.015 tors. eta vs tors. theta energy: -73.610 Dist. restrs. and SS energy: 5.743 (S_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: -822.451566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.451566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.265457 (E_RNA) where: Base-Base interactions energy: -567.903 where: short stacking energy: -233.501 Base-Backbone interact. energy: -0.906 local terms energy: -258.455777 where: bonds (distance) C4'-P energy: -50.575 bonds (distance) P-C4' energy: -54.650 flat angles C4'-P-C4' energy: -57.626 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -61.254 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: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -760.283095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.283095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.231253 (E_RNA) where: Base-Base interactions energy: -536.354 where: short stacking energy: -226.407 Base-Backbone interact. energy: 0.255 local terms energy: -225.132163 where: bonds (distance) C4'-P energy: -45.109 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -62.251 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -47.265 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: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -718.036378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.036378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.094593 (E_RNA) where: Base-Base interactions energy: -500.862 where: short stacking energy: -196.521 Base-Backbone interact. energy: 2.658 local terms energy: -225.891014 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -50.180 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -45.096 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: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1184.074441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.074441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.673315 (E_RNA) where: Base-Base interactions energy: -844.269 where: short stacking energy: -326.061 Base-Backbone interact. energy: -1.111 local terms energy: -345.293462 where: bonds (distance) C4'-P energy: -70.345 bonds (distance) P-C4' energy: -61.078 flat angles C4'-P-C4' energy: -67.232 flat angles P-C4'-P energy: -56.926 tors. eta vs tors. theta energy: -89.713 Dist. restrs. and SS energy: 6.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1084.860293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.860293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.195188 (E_RNA) where: Base-Base interactions energy: -738.600 where: short stacking energy: -305.329 Base-Backbone interact. energy: -0.341 local terms energy: -347.254190 where: bonds (distance) C4'-P energy: -69.480 bonds (distance) P-C4' energy: -61.264 flat angles C4'-P-C4' energy: -74.798 flat angles P-C4'-P energy: -42.556 tors. eta vs tors. theta energy: -99.156 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: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1020.876523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.876523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.252104 (E_RNA) where: Base-Base interactions energy: -689.677 where: short stacking energy: -327.637 Base-Backbone interact. energy: -1.022 local terms energy: -336.552761 where: bonds (distance) C4'-P energy: -70.779 bonds (distance) P-C4' energy: -50.015 flat angles C4'-P-C4' energy: -70.611 flat angles P-C4'-P energy: -49.366 tors. eta vs tors. theta energy: -95.782 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: 4, replica: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1006.770310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.770310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.995047 (E_RNA) where: Base-Base interactions energy: -704.432 where: short stacking energy: -288.877 Base-Backbone interact. energy: 1.538 local terms energy: -304.100741 where: bonds (distance) C4'-P energy: -63.336 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -64.841 flat angles P-C4'-P energy: -43.693 tors. eta vs tors. theta energy: -84.402 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: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -954.337732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.337732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.641967 (E_RNA) where: Base-Base interactions energy: -648.629 where: short stacking energy: -282.878 Base-Backbone interact. energy: -0.504 local terms energy: -305.508954 where: bonds (distance) C4'-P energy: -51.784 bonds (distance) P-C4' energy: -54.188 flat angles C4'-P-C4' energy: -77.616 flat angles P-C4'-P energy: -39.935 tors. eta vs tors. theta energy: -81.986 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: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -956.738638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.738638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.661170 (E_RNA) where: Base-Base interactions energy: -669.906 where: short stacking energy: -292.084 Base-Backbone interact. energy: 1.741 local terms energy: -290.495373 where: bonds (distance) C4'-P energy: -49.742 bonds (distance) P-C4' energy: -59.369 flat angles C4'-P-C4' energy: -63.312 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -88.906 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: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -894.895630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.895630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.943999 (E_RNA) where: Base-Base interactions energy: -615.736 where: short stacking energy: -273.101 Base-Backbone interact. energy: 2.329 local terms energy: -287.537356 where: bonds (distance) C4'-P energy: -42.381 bonds (distance) P-C4' energy: -59.665 flat angles C4'-P-C4' energy: -62.023 flat angles P-C4'-P energy: -48.539 tors. eta vs tors. theta energy: -74.929 Dist. restrs. and SS energy: 6.048 (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: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -807.354829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.354829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.490487 (E_RNA) where: Base-Base interactions energy: -548.054 where: short stacking energy: -216.210 Base-Backbone interact. energy: 0.428 local terms energy: -263.864510 where: bonds (distance) C4'-P energy: -48.557 bonds (distance) P-C4' energy: -58.976 flat angles C4'-P-C4' energy: -63.246 flat angles P-C4'-P energy: -37.572 tors. eta vs tors. theta energy: -55.514 Dist. restrs. and SS energy: 4.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -789.388576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.388576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.951820 (E_RNA) where: Base-Base interactions energy: -554.099 where: short stacking energy: -216.906 Base-Backbone interact. energy: 0.089 local terms energy: -241.942452 where: bonds (distance) C4'-P energy: -54.722 bonds (distance) P-C4' energy: -57.234 flat angles C4'-P-C4' energy: -44.720 flat angles P-C4'-P energy: -36.361 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 6.563 (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: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -734.601108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.601108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.439136 (E_RNA) where: Base-Base interactions energy: -481.916 where: short stacking energy: -197.186 Base-Backbone interact. energy: 0.783 local terms energy: -255.306337 where: bonds (distance) C4'-P energy: -55.225 bonds (distance) P-C4' energy: -59.000 flat angles C4'-P-C4' energy: -46.600 flat angles P-C4'-P energy: -40.554 tors. eta vs tors. theta energy: -53.928 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: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1149.080284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.080284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.011429 (E_RNA) where: Base-Base interactions energy: -829.824 where: short stacking energy: -296.533 Base-Backbone interact. energy: -1.772 local terms energy: -324.415407 where: bonds (distance) C4'-P energy: -56.617 bonds (distance) P-C4' energy: -64.869 flat angles C4'-P-C4' energy: -67.905 flat angles P-C4'-P energy: -45.811 tors. eta vs tors. theta energy: -89.213 Dist. restrs. and SS energy: 6.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1108.281177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.281177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.145146 (E_RNA) where: Base-Base interactions energy: -769.491 where: short stacking energy: -325.333 Base-Backbone interact. energy: -0.601 local terms energy: -340.053216 where: bonds (distance) C4'-P energy: -55.862 bonds (distance) P-C4' energy: -71.472 flat angles C4'-P-C4' energy: -70.350 flat angles P-C4'-P energy: -45.609 tors. eta vs tors. theta energy: -96.760 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: 3, replica: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1039.661862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.661862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.860316 (E_RNA) where: Base-Base interactions energy: -709.788 where: short stacking energy: -313.481 Base-Backbone interact. energy: -0.546 local terms energy: -329.526962 where: bonds (distance) C4'-P energy: -60.738 bonds (distance) P-C4' energy: -68.125 flat angles C4'-P-C4' energy: -76.212 flat angles P-C4'-P energy: -38.582 tors. eta vs tors. theta energy: -85.871 Dist. restrs. and SS energy: 0.198 (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: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1011.780296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.780296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.233968 (E_RNA) where: Base-Base interactions energy: -713.686 where: short stacking energy: -294.403 Base-Backbone interact. energy: -2.163 local terms energy: -303.384667 where: bonds (distance) C4'-P energy: -48.833 bonds (distance) P-C4' energy: -64.103 flat angles C4'-P-C4' energy: -73.163 flat angles P-C4'-P energy: -35.292 tors. eta vs tors. theta energy: -81.994 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: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -959.093157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.093157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.406841 (E_RNA) where: Base-Base interactions energy: -677.844 where: short stacking energy: -278.874 Base-Backbone interact. energy: -1.932 local terms energy: -281.630442 where: bonds (distance) C4'-P energy: -50.504 bonds (distance) P-C4' energy: -55.796 flat angles C4'-P-C4' energy: -55.996 flat angles P-C4'-P energy: -35.731 tors. eta vs tors. theta energy: -83.604 Dist. restrs. and SS energy: 2.314 (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: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -914.718157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.718157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.937721 (E_RNA) where: Base-Base interactions energy: -612.126 where: short stacking energy: -258.338 Base-Backbone interact. energy: -1.181 local terms energy: -301.630435 where: bonds (distance) C4'-P energy: -56.691 bonds (distance) P-C4' energy: -65.338 flat angles C4'-P-C4' energy: -62.782 flat angles P-C4'-P energy: -41.183 tors. eta vs tors. theta energy: -75.637 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: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -893.796529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.796529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.780652 (E_RNA) where: Base-Base interactions energy: -621.439 where: short stacking energy: -273.216 Base-Backbone interact. energy: -1.805 local terms energy: -277.537083 where: bonds (distance) C4'-P energy: -58.077 bonds (distance) P-C4' energy: -50.483 flat angles C4'-P-C4' energy: -54.189 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -80.769 Dist. restrs. and SS energy: 6.984 (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: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -797.468431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.468431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.783426 (E_RNA) where: Base-Base interactions energy: -541.403 where: short stacking energy: -224.843 Base-Backbone interact. energy: -0.051 local terms energy: -258.329452 where: bonds (distance) C4'-P energy: -55.788 bonds (distance) P-C4' energy: -50.004 flat angles C4'-P-C4' energy: -66.629 flat angles P-C4'-P energy: -37.593 tors. eta vs tors. theta energy: -48.315 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: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -759.792032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.792032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.956036 (E_RNA) where: Base-Base interactions energy: -507.970 where: short stacking energy: -202.237 Base-Backbone interact. energy: 0.862 local terms energy: -255.848380 where: bonds (distance) C4'-P energy: -52.644 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -58.058 flat angles P-C4'-P energy: -47.946 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -745.522427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.522427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.440531 (E_RNA) where: Base-Base interactions energy: -525.598 where: short stacking energy: -217.610 Base-Backbone interact. energy: -0.086 local terms energy: -226.756693 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -42.662 flat angles C4'-P-C4' energy: -47.077 flat angles P-C4'-P energy: -41.454 tors. eta vs tors. theta energy: -50.030 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: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1162.978329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.978329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.823038 (E_RNA) where: Base-Base interactions energy: -839.416 where: short stacking energy: -319.577 Base-Backbone interact. energy: -2.204 local terms energy: -328.202588 where: bonds (distance) C4'-P energy: -61.830 bonds (distance) P-C4' energy: -65.671 flat angles C4'-P-C4' energy: -66.826 flat angles P-C4'-P energy: -49.329 tors. eta vs tors. theta energy: -84.547 Dist. restrs. and SS energy: 6.845 (S_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: 33 Temperature: 0.950000 Total energy: -1097.631775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.631775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.867647 (E_RNA) where: Base-Base interactions energy: -745.718 where: short stacking energy: -332.669 Base-Backbone interact. energy: -0.705 local terms energy: -351.444798 where: bonds (distance) C4'-P energy: -65.448 bonds (distance) P-C4' energy: -67.413 flat angles C4'-P-C4' energy: -70.661 flat angles P-C4'-P energy: -47.651 tors. eta vs tors. theta energy: -100.272 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: 3, replica: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1050.657732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.657732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.480960 (E_RNA) where: Base-Base interactions energy: -721.288 where: short stacking energy: -311.248 Base-Backbone interact. energy: -1.457 local terms energy: -329.735431 where: bonds (distance) C4'-P energy: -53.067 bonds (distance) P-C4' energy: -63.394 flat angles C4'-P-C4' energy: -75.625 flat angles P-C4'-P energy: -42.410 tors. eta vs tors. theta energy: -95.240 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: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1003.071037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.071037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.560579 (E_RNA) where: Base-Base interactions energy: -698.543 where: short stacking energy: -292.195 Base-Backbone interact. energy: -0.308 local terms energy: -309.710026 where: bonds (distance) C4'-P energy: -48.429 bonds (distance) P-C4' energy: -67.905 flat angles C4'-P-C4' energy: -68.604 flat angles P-C4'-P energy: -47.898 tors. eta vs tors. theta energy: -76.875 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: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -966.821500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.821500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.137814 (E_RNA) where: Base-Base interactions energy: -683.376 where: short stacking energy: -272.924 Base-Backbone interact. energy: 2.599 local terms energy: -288.360719 where: bonds (distance) C4'-P energy: -50.095 bonds (distance) P-C4' energy: -63.466 flat angles C4'-P-C4' energy: -54.323 flat angles P-C4'-P energy: -40.400 tors. eta vs tors. theta energy: -80.076 Dist. restrs. and SS energy: 2.316 (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: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -927.940506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.940506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.712676 (E_RNA) where: Base-Base interactions energy: -596.924 where: short stacking energy: -281.861 Base-Backbone interact. energy: -1.867 local terms energy: -331.921857 where: bonds (distance) C4'-P energy: -55.952 bonds (distance) P-C4' energy: -68.221 flat angles C4'-P-C4' energy: -73.303 flat angles P-C4'-P energy: -46.899 tors. eta vs tors. theta energy: -87.546 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -900.147933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.147933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.811356 (E_RNA) where: Base-Base interactions energy: -630.626 where: short stacking energy: -280.262 Base-Backbone interact. energy: -0.657 local terms energy: -273.529009 where: bonds (distance) C4'-P energy: -39.560 bonds (distance) P-C4' energy: -47.224 flat angles C4'-P-C4' energy: -59.577 flat angles P-C4'-P energy: -43.386 tors. eta vs tors. theta energy: -83.782 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: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -832.624980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.624980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.949210 (E_RNA) where: Base-Base interactions energy: -566.173 where: short stacking energy: -239.668 Base-Backbone interact. energy: -0.682 local terms energy: -269.093940 where: bonds (distance) C4'-P energy: -50.020 bonds (distance) P-C4' energy: -57.732 flat angles C4'-P-C4' energy: -58.967 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -69.667 Dist. restrs. and SS energy: 3.324 (S_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: 33 Temperature: 1.300000 Total energy: -769.609674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.609674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.498221 (E_RNA) where: Base-Base interactions energy: -499.269 where: short stacking energy: -209.222 Base-Backbone interact. energy: -1.587 local terms energy: -269.642117 where: bonds (distance) C4'-P energy: -62.357 bonds (distance) P-C4' energy: -59.994 flat angles C4'-P-C4' energy: -60.273 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -58.620 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: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -717.393870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.393870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.407325 (E_RNA) where: Base-Base interactions energy: -481.709 where: short stacking energy: -182.274 Base-Backbone interact. energy: -1.276 local terms energy: -241.421969 where: bonds (distance) C4'-P energy: -58.841 bonds (distance) P-C4' energy: -50.707 flat angles C4'-P-C4' energy: -63.170 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -43.406 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: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1154.476187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.476187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.333100 (E_RNA) where: Base-Base interactions energy: -823.429 where: short stacking energy: -317.973 Base-Backbone interact. energy: 0.716 local terms energy: -338.619638 where: bonds (distance) C4'-P energy: -70.001 bonds (distance) P-C4' energy: -64.834 flat angles C4'-P-C4' energy: -67.052 flat angles P-C4'-P energy: -45.881 tors. eta vs tors. theta energy: -90.853 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: 2, replica: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1085.259055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.259055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.556811 (E_RNA) where: Base-Base interactions energy: -727.771 where: short stacking energy: -301.937 Base-Backbone interact. energy: -1.970 local terms energy: -355.816418 where: bonds (distance) C4'-P energy: -62.285 bonds (distance) P-C4' energy: -73.426 flat angles C4'-P-C4' energy: -73.027 flat angles P-C4'-P energy: -52.660 tors. eta vs tors. theta energy: -94.417 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1029.846955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.846955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.734011 (E_RNA) where: Base-Base interactions energy: -697.749 where: short stacking energy: -295.085 Base-Backbone interact. energy: -1.595 local terms energy: -332.389988 where: bonds (distance) C4'-P energy: -65.296 bonds (distance) P-C4' energy: -60.776 flat angles C4'-P-C4' energy: -73.087 flat angles P-C4'-P energy: -50.168 tors. eta vs tors. theta energy: -83.062 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: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -996.528818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.528818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.334295 (E_RNA) where: Base-Base interactions energy: -674.107 where: short stacking energy: -292.670 Base-Backbone interact. energy: -0.631 local terms energy: -327.595609 where: bonds (distance) C4'-P energy: -62.720 bonds (distance) P-C4' energy: -65.127 flat angles C4'-P-C4' energy: -66.277 flat angles P-C4'-P energy: -42.696 tors. eta vs tors. theta energy: -90.776 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: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -985.301020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.301020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.257964 (E_RNA) where: Base-Base interactions energy: -696.809 where: short stacking energy: -263.620 Base-Backbone interact. energy: 0.791 local terms energy: -291.239466 where: bonds (distance) C4'-P energy: -59.493 bonds (distance) P-C4' energy: -53.726 flat angles C4'-P-C4' energy: -65.844 flat angles P-C4'-P energy: -36.520 tors. eta vs tors. theta energy: -75.656 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: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -926.924653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.924653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.348155 (E_RNA) where: Base-Base interactions energy: -624.640 where: short stacking energy: -261.940 Base-Backbone interact. energy: -1.315 local terms energy: -302.393324 where: bonds (distance) C4'-P energy: -56.228 bonds (distance) P-C4' energy: -67.812 flat angles C4'-P-C4' energy: -66.397 flat angles P-C4'-P energy: -40.655 tors. eta vs tors. theta energy: -71.301 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -865.310287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.310287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.244787 (E_RNA) where: Base-Base interactions energy: -599.465 where: short stacking energy: -245.530 Base-Backbone interact. energy: -0.351 local terms energy: -272.428754 where: bonds (distance) C4'-P energy: -53.862 bonds (distance) P-C4' energy: -61.390 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -36.239 tors. eta vs tors. theta energy: -73.565 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: 8, replica: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -857.989459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.989459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.580192 (E_RNA) where: Base-Base interactions energy: -599.965 where: short stacking energy: -259.799 Base-Backbone interact. energy: -0.894 local terms energy: -257.720810 where: bonds (distance) C4'-P energy: -50.484 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -59.771 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -72.533 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: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -725.454481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.454481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.280394 (E_RNA) where: Base-Base interactions energy: -497.311 where: short stacking energy: -199.268 Base-Backbone interact. energy: 2.315 local terms energy: -235.284366 where: bonds (distance) C4'-P energy: -54.717 bonds (distance) P-C4' energy: -55.961 flat angles C4'-P-C4' energy: -56.399 flat angles P-C4'-P energy: -32.747 tors. eta vs tors. theta energy: -35.460 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: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -740.969216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.969216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.906507 (E_RNA) where: Base-Base interactions energy: -500.403 where: short stacking energy: -201.994 Base-Backbone interact. energy: -0.602 local terms energy: -242.901524 where: bonds (distance) C4'-P energy: -54.320 bonds (distance) P-C4' energy: -54.474 flat angles C4'-P-C4' energy: -50.571 flat angles P-C4'-P energy: -34.899 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 2.937 (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: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1153.287480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.287480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.258521 (E_RNA) where: Base-Base interactions energy: -829.686 where: short stacking energy: -322.986 Base-Backbone interact. energy: -2.566 local terms energy: -328.005940 where: bonds (distance) C4'-P energy: -63.330 bonds (distance) P-C4' energy: -60.132 flat angles C4'-P-C4' energy: -67.274 flat angles P-C4'-P energy: -54.542 tors. eta vs tors. theta energy: -82.728 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: 2, replica: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1060.171237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.171237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.378841 (E_RNA) where: Base-Base interactions energy: -721.971 where: short stacking energy: -320.970 Base-Backbone interact. energy: 1.278 local terms energy: -339.686176 where: bonds (distance) C4'-P energy: -51.461 bonds (distance) P-C4' energy: -70.148 flat angles C4'-P-C4' energy: -72.811 flat angles P-C4'-P energy: -53.666 tors. eta vs tors. theta energy: -91.600 Dist. restrs. and SS energy: 0.208 (S_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: -1049.100849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.100849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.589542 (E_RNA) where: Base-Base interactions energy: -721.764 where: short stacking energy: -318.565 Base-Backbone interact. energy: -2.147 local terms energy: -327.678870 where: bonds (distance) C4'-P energy: -59.973 bonds (distance) P-C4' energy: -69.096 flat angles C4'-P-C4' energy: -72.911 flat angles P-C4'-P energy: -35.909 tors. eta vs tors. theta energy: -89.790 Dist. restrs. and SS energy: 2.489 (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: 35 Temperature: 1.050000 Total energy: -968.433818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.433818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.379704 (E_RNA) where: Base-Base interactions energy: -677.007 where: short stacking energy: -277.850 Base-Backbone interact. energy: -1.044 local terms energy: -292.328827 where: bonds (distance) C4'-P energy: -53.864 bonds (distance) P-C4' energy: -59.191 flat angles C4'-P-C4' energy: -62.770 flat angles P-C4'-P energy: -38.679 tors. eta vs tors. theta energy: -77.824 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -986.042441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.042441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.965359 (E_RNA) where: Base-Base interactions energy: -680.073 where: short stacking energy: -307.780 Base-Backbone interact. energy: -0.220 local terms energy: -311.672900 where: bonds (distance) C4'-P energy: -54.816 bonds (distance) P-C4' energy: -59.502 flat angles C4'-P-C4' energy: -66.060 flat angles P-C4'-P energy: -46.295 tors. eta vs tors. theta energy: -85.000 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: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -939.396974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.396974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.416217 (E_RNA) where: Base-Base interactions energy: -657.512 where: short stacking energy: -264.185 Base-Backbone interact. energy: -1.297 local terms energy: -282.607079 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -49.909 flat angles C4'-P-C4' energy: -68.824 flat angles P-C4'-P energy: -45.385 tors. eta vs tors. theta energy: -79.059 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: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -904.551711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.551711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.610659 (E_RNA) where: Base-Base interactions energy: -621.237 where: short stacking energy: -276.448 Base-Backbone interact. energy: 2.310 local terms energy: -290.683422 where: bonds (distance) C4'-P energy: -53.410 bonds (distance) P-C4' energy: -54.517 flat angles C4'-P-C4' energy: -67.372 flat angles P-C4'-P energy: -38.090 tors. eta vs tors. theta energy: -77.294 Dist. restrs. and SS energy: 5.059 (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: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -853.613473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.613473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.370600 (E_RNA) where: Base-Base interactions energy: -580.540 where: short stacking energy: -247.919 Base-Backbone interact. energy: 0.656 local terms energy: -274.485957 where: bonds (distance) C4'-P energy: -52.609 bonds (distance) P-C4' energy: -54.942 flat angles C4'-P-C4' energy: -59.585 flat angles P-C4'-P energy: -37.127 tors. eta vs tors. theta energy: -70.224 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -756.580867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.580867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.887940 (E_RNA) where: Base-Base interactions energy: -522.558 where: short stacking energy: -203.497 Base-Backbone interact. energy: -1.804 local terms energy: -237.526302 where: bonds (distance) C4'-P energy: -45.490 bonds (distance) P-C4' energy: -64.217 flat angles C4'-P-C4' energy: -61.743 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: 5.307 (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: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -785.567335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.567335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.493436 (E_RNA) where: Base-Base interactions energy: -523.096 where: short stacking energy: -224.056 Base-Backbone interact. energy: 2.249 local terms energy: -265.646464 where: bonds (distance) C4'-P energy: -57.876 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -58.508 flat angles P-C4'-P energy: -43.227 tors. eta vs tors. theta energy: -58.729 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: 1, replica: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1167.354520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.354520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.527777 (E_RNA) where: Base-Base interactions energy: -840.770 where: short stacking energy: -320.436 Base-Backbone interact. energy: -1.054 local terms energy: -331.703804 where: bonds (distance) C4'-P energy: -57.677 bonds (distance) P-C4' energy: -67.211 flat angles C4'-P-C4' energy: -62.743 flat angles P-C4'-P energy: -55.562 tors. eta vs tors. theta energy: -88.510 Dist. restrs. and SS energy: 6.173 (S_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: 36 Temperature: 0.950000 Total energy: -1062.526101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.526101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.734911 (E_RNA) where: Base-Base interactions energy: -720.410 where: short stacking energy: -319.372 Base-Backbone interact. energy: -0.258 local terms energy: -342.067123 where: bonds (distance) C4'-P energy: -62.497 bonds (distance) P-C4' energy: -64.951 flat angles C4'-P-C4' energy: -65.653 flat angles P-C4'-P energy: -52.180 tors. eta vs tors. theta energy: -96.786 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: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1035.973773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.973773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.090387 (E_RNA) where: Base-Base interactions energy: -722.887 where: short stacking energy: -297.164 Base-Backbone interact. energy: 4.157 local terms energy: -319.360057 where: bonds (distance) C4'-P energy: -54.714 bonds (distance) P-C4' energy: -62.283 flat angles C4'-P-C4' energy: -71.440 flat angles P-C4'-P energy: -46.287 tors. eta vs tors. theta energy: -84.636 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: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -996.684137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.684137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.011206 (E_RNA) where: Base-Base interactions energy: -678.300 where: short stacking energy: -289.411 Base-Backbone interact. energy: -0.002 local terms energy: -320.708967 where: bonds (distance) C4'-P energy: -60.465 bonds (distance) P-C4' energy: -61.330 flat angles C4'-P-C4' energy: -71.023 flat angles P-C4'-P energy: -46.995 tors. eta vs tors. theta energy: -80.896 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: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -970.706940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.706940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.521903 (E_RNA) where: Base-Base interactions energy: -655.906 where: short stacking energy: -279.045 Base-Backbone interact. energy: 1.010 local terms energy: -317.626043 where: bonds (distance) C4'-P energy: -62.032 bonds (distance) P-C4' energy: -56.906 flat angles C4'-P-C4' energy: -61.791 flat angles P-C4'-P energy: -55.958 tors. eta vs tors. theta energy: -80.940 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: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -951.682324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.682324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.911902 (E_RNA) where: Base-Base interactions energy: -655.863 where: short stacking energy: -288.425 Base-Backbone interact. energy: 0.649 local terms energy: -302.697462 where: bonds (distance) C4'-P energy: -61.526 bonds (distance) P-C4' energy: -58.563 flat angles C4'-P-C4' energy: -63.009 flat angles P-C4'-P energy: -39.801 tors. eta vs tors. theta energy: -79.799 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: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -869.244086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.244086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.883564 (E_RNA) where: Base-Base interactions energy: -585.902 where: short stacking energy: -230.927 Base-Backbone interact. energy: -0.253 local terms energy: -288.728602 where: bonds (distance) C4'-P energy: -60.601 bonds (distance) P-C4' energy: -68.492 flat angles C4'-P-C4' energy: -51.362 flat angles P-C4'-P energy: -36.737 tors. eta vs tors. theta energy: -71.537 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: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -837.948499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.948499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.513063 (E_RNA) where: Base-Base interactions energy: -562.731 where: short stacking energy: -227.706 Base-Backbone interact. energy: -1.386 local terms energy: -274.396461 where: bonds (distance) C4'-P energy: -47.997 bonds (distance) P-C4' energy: -55.170 flat angles C4'-P-C4' energy: -63.264 flat angles P-C4'-P energy: -42.822 tors. eta vs tors. theta energy: -65.144 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: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -792.903983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.903983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.491608 (E_RNA) where: Base-Base interactions energy: -530.754 where: short stacking energy: -230.498 Base-Backbone interact. energy: -1.441 local terms energy: -262.296405 where: bonds (distance) C4'-P energy: -53.142 bonds (distance) P-C4' energy: -49.856 flat angles C4'-P-C4' energy: -68.333 flat angles P-C4'-P energy: -36.135 tors. eta vs tors. theta energy: -54.831 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -723.390222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.390222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.542643 (E_RNA) where: Base-Base interactions energy: -494.303 where: short stacking energy: -210.179 Base-Backbone interact. energy: -1.406 local terms energy: -234.833716 where: bonds (distance) C4'-P energy: -45.198 bonds (distance) P-C4' energy: -48.612 flat angles C4'-P-C4' energy: -51.537 flat angles P-C4'-P energy: -39.924 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 7.152 (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: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1176.197995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.197995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.048339 (E_RNA) where: Base-Base interactions energy: -853.511 where: short stacking energy: -321.022 Base-Backbone interact. energy: -0.368 local terms energy: -329.170045 where: bonds (distance) C4'-P energy: -57.007 bonds (distance) P-C4' energy: -64.266 flat angles C4'-P-C4' energy: -74.330 flat angles P-C4'-P energy: -48.536 tors. eta vs tors. theta energy: -85.031 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: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1082.003524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.003524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.255922 (E_RNA) where: Base-Base interactions energy: -741.816 where: short stacking energy: -325.543 Base-Backbone interact. energy: -2.895 local terms energy: -337.545711 where: bonds (distance) C4'-P energy: -57.956 bonds (distance) P-C4' energy: -65.841 flat angles C4'-P-C4' energy: -66.617 flat angles P-C4'-P energy: -48.675 tors. eta vs tors. theta energy: -98.456 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: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1023.603780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.603780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.634153 (E_RNA) where: Base-Base interactions energy: -718.415 where: short stacking energy: -302.106 Base-Backbone interact. energy: -0.795 local terms energy: -306.425093 where: bonds (distance) C4'-P energy: -55.503 bonds (distance) P-C4' energy: -57.698 flat angles C4'-P-C4' energy: -62.840 flat angles P-C4'-P energy: -44.917 tors. eta vs tors. theta energy: -85.467 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: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1006.575335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.575335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.846639 (E_RNA) where: Base-Base interactions energy: -668.343 where: short stacking energy: -281.849 Base-Backbone interact. energy: 0.012 local terms energy: -339.515660 where: bonds (distance) C4'-P energy: -68.629 bonds (distance) P-C4' energy: -70.565 flat angles C4'-P-C4' energy: -74.354 flat angles P-C4'-P energy: -44.256 tors. eta vs tors. theta energy: -81.712 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -953.712119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.712119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.304467 (E_RNA) where: Base-Base interactions energy: -660.635 where: short stacking energy: -276.101 Base-Backbone interact. energy: -0.344 local terms energy: -294.325492 where: bonds (distance) C4'-P energy: -50.909 bonds (distance) P-C4' energy: -57.058 flat angles C4'-P-C4' energy: -62.129 flat angles P-C4'-P energy: -41.829 tors. eta vs tors. theta energy: -82.401 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: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -940.323654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.323654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.853972 (E_RNA) where: Base-Base interactions energy: -649.272 where: short stacking energy: -268.245 Base-Backbone interact. energy: -0.820 local terms energy: -296.761916 where: bonds (distance) C4'-P energy: -64.462 bonds (distance) P-C4' energy: -62.555 flat angles C4'-P-C4' energy: -63.808 flat angles P-C4'-P energy: -37.973 tors. eta vs tors. theta energy: -67.963 Dist. restrs. and SS energy: 6.530 (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: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -883.187025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.187025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.649851 (E_RNA) where: Base-Base interactions energy: -603.880 where: short stacking energy: -263.590 Base-Backbone interact. energy: 1.065 local terms energy: -282.835463 where: bonds (distance) C4'-P energy: -53.755 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -66.416 flat angles P-C4'-P energy: -48.926 tors. eta vs tors. theta energy: -70.298 Dist. restrs. and SS energy: 2.463 (S_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: 37 Temperature: 1.250000 Total energy: -833.857756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.857756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.504502 (E_RNA) where: Base-Base interactions energy: -581.440 where: short stacking energy: -233.289 Base-Backbone interact. energy: -0.448 local terms energy: -256.616744 where: bonds (distance) C4'-P energy: -53.551 bonds (distance) P-C4' energy: -52.711 flat angles C4'-P-C4' energy: -66.934 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -57.439 Dist. restrs. and SS energy: 4.647 (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: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -781.430560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.430560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.167391 (E_RNA) where: Base-Base interactions energy: -524.047 where: short stacking energy: -212.135 Base-Backbone interact. energy: -0.985 local terms energy: -257.135258 where: bonds (distance) C4'-P energy: -55.254 bonds (distance) P-C4' energy: -67.756 flat angles C4'-P-C4' energy: -55.343 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -50.514 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: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -749.517245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.517245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.346958 (E_RNA) where: Base-Base interactions energy: -515.015 where: short stacking energy: -199.088 Base-Backbone interact. energy: 0.820 local terms energy: -244.152272 where: bonds (distance) C4'-P energy: -54.059 bonds (distance) P-C4' energy: -59.500 flat angles C4'-P-C4' energy: -51.002 flat angles P-C4'-P energy: -45.385 tors. eta vs tors. theta energy: -34.206 Dist. restrs. and SS energy: 8.830 (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: 38 Temperature: 0.900000 Total energy: -1166.377351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.377351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.099030 (E_RNA) where: Base-Base interactions energy: -839.432 where: short stacking energy: -308.377 Base-Backbone interact. energy: -0.650 local terms energy: -333.016948 where: bonds (distance) C4'-P energy: -64.387 bonds (distance) P-C4' energy: -64.213 flat angles C4'-P-C4' energy: -68.430 flat angles P-C4'-P energy: -53.101 tors. eta vs tors. theta energy: -82.885 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: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1071.964432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.964432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.249062 (E_RNA) where: Base-Base interactions energy: -738.605 where: short stacking energy: -337.776 Base-Backbone interact. energy: -1.757 local terms energy: -331.887457 where: bonds (distance) C4'-P energy: -49.286 bonds (distance) P-C4' energy: -58.397 flat angles C4'-P-C4' energy: -77.226 flat angles P-C4'-P energy: -48.485 tors. eta vs tors. theta energy: -98.493 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: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1027.952866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.952866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.715049 (E_RNA) where: Base-Base interactions energy: -705.347 where: short stacking energy: -293.548 Base-Backbone interact. energy: -2.552 local terms energy: -321.815318 where: bonds (distance) C4'-P energy: -47.718 bonds (distance) P-C4' energy: -70.789 flat angles C4'-P-C4' energy: -71.957 flat angles P-C4'-P energy: -50.973 tors. eta vs tors. theta energy: -80.379 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -958.267322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.267322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.710838 (E_RNA) where: Base-Base interactions energy: -634.777 where: short stacking energy: -277.019 Base-Backbone interact. energy: -0.000 local terms energy: -324.933476 where: bonds (distance) C4'-P energy: -62.376 bonds (distance) P-C4' energy: -70.244 flat angles C4'-P-C4' energy: -71.516 flat angles P-C4'-P energy: -51.026 tors. eta vs tors. theta energy: -69.771 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: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -930.237608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.237608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.877997 (E_RNA) where: Base-Base interactions energy: -620.011 where: short stacking energy: -262.680 Base-Backbone interact. energy: -1.932 local terms energy: -314.934716 where: bonds (distance) C4'-P energy: -56.319 bonds (distance) P-C4' energy: -73.960 flat angles C4'-P-C4' energy: -61.334 flat angles P-C4'-P energy: -43.324 tors. eta vs tors. theta energy: -79.998 Dist. restrs. and SS energy: 6.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -924.733494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.733494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.538507 (E_RNA) where: Base-Base interactions energy: -645.267 where: short stacking energy: -266.528 Base-Backbone interact. energy: 1.709 local terms energy: -282.981047 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -63.797 flat angles C4'-P-C4' energy: -69.350 flat angles P-C4'-P energy: -45.923 tors. eta vs tors. theta energy: -64.858 Dist. restrs. and SS energy: 1.805 (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: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -855.529202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.529202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.411897 (E_RNA) where: Base-Base interactions energy: -588.131 where: short stacking energy: -244.277 Base-Backbone interact. energy: 0.517 local terms energy: -269.797787 where: bonds (distance) C4'-P energy: -56.567 bonds (distance) P-C4' energy: -60.219 flat angles C4'-P-C4' energy: -54.932 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -71.173 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: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -842.730062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.730062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.449621 (E_RNA) where: Base-Base interactions energy: -580.049 where: short stacking energy: -218.423 Base-Backbone interact. energy: -1.293 local terms energy: -265.107779 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -53.353 flat angles C4'-P-C4' energy: -63.344 flat angles P-C4'-P energy: -39.095 tors. eta vs tors. theta energy: -68.474 Dist. restrs. and SS energy: 3.720 (S_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: 38 Temperature: 1.300000 Total energy: -774.150655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.150655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.514884 (E_RNA) where: Base-Base interactions energy: -506.070 where: short stacking energy: -214.382 Base-Backbone interact. energy: 0.731 local terms energy: -270.176171 where: bonds (distance) C4'-P energy: -55.876 bonds (distance) P-C4' energy: -54.795 flat angles C4'-P-C4' energy: -62.348 flat angles P-C4'-P energy: -51.392 tors. eta vs tors. theta energy: -45.765 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: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -695.000132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.000132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.248953 (E_RNA) where: Base-Base interactions energy: -512.414 where: short stacking energy: -196.254 Base-Backbone interact. energy: -0.197 local terms energy: -193.637253 where: bonds (distance) C4'-P energy: -47.319 bonds (distance) P-C4' energy: -49.860 flat angles C4'-P-C4' energy: -38.787 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -26.252 Dist. restrs. and SS energy: 11.249 (S_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: 39 Temperature: 0.900000 Total energy: -1166.138846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.138846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.401844 (E_RNA) where: Base-Base interactions energy: -828.725 where: short stacking energy: -326.163 Base-Backbone interact. energy: -1.274 local terms energy: -342.403470 where: bonds (distance) C4'-P energy: -62.651 bonds (distance) P-C4' energy: -67.415 flat angles C4'-P-C4' energy: -76.253 flat angles P-C4'-P energy: -48.561 tors. eta vs tors. theta energy: -87.522 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: 2, replica: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1076.077812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.077812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.602714 (E_RNA) where: Base-Base interactions energy: -724.092 where: short stacking energy: -319.750 Base-Backbone interact. energy: -2.181 local terms energy: -350.329765 where: bonds (distance) C4'-P energy: -61.953 bonds (distance) P-C4' energy: -63.998 flat angles C4'-P-C4' energy: -78.118 flat angles P-C4'-P energy: -51.162 tors. eta vs tors. theta energy: -95.098 Dist. restrs. and SS energy: 0.525 (S_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: 39 Temperature: 1.000000 Total energy: -1035.505719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.505719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.555962 (E_RNA) where: Base-Base interactions energy: -713.740 where: short stacking energy: -305.508 Base-Backbone interact. energy: -1.330 local terms energy: -321.485961 where: bonds (distance) C4'-P energy: -61.320 bonds (distance) P-C4' energy: -57.670 flat angles C4'-P-C4' energy: -74.428 flat angles P-C4'-P energy: -46.324 tors. eta vs tors. theta energy: -81.745 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: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -954.977973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.977973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.476408 (E_RNA) where: Base-Base interactions energy: -662.191 where: short stacking energy: -268.092 Base-Backbone interact. energy: -0.391 local terms energy: -298.894293 where: bonds (distance) C4'-P energy: -59.760 bonds (distance) P-C4' energy: -61.901 flat angles C4'-P-C4' energy: -65.202 flat angles P-C4'-P energy: -38.453 tors. eta vs tors. theta energy: -73.579 Dist. restrs. and SS energy: 6.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -951.226435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.226435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.909536 (E_RNA) where: Base-Base interactions energy: -638.312 where: short stacking energy: -274.930 Base-Backbone interact. energy: -1.542 local terms energy: -314.054964 where: bonds (distance) C4'-P energy: -48.466 bonds (distance) P-C4' energy: -65.079 flat angles C4'-P-C4' energy: -69.660 flat angles P-C4'-P energy: -46.429 tors. eta vs tors. theta energy: -84.421 Dist. restrs. and SS energy: 2.683 (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: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -911.793885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.793885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.919705 (E_RNA) where: Base-Base interactions energy: -608.786 where: short stacking energy: -283.922 Base-Backbone interact. energy: -1.463 local terms energy: -302.670458 where: bonds (distance) C4'-P energy: -49.905 bonds (distance) P-C4' energy: -61.590 flat angles C4'-P-C4' energy: -59.267 flat angles P-C4'-P energy: -47.740 tors. eta vs tors. theta energy: -84.169 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: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -887.588256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.588256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.064962 (E_RNA) where: Base-Base interactions energy: -608.202 where: short stacking energy: -253.635 Base-Backbone interact. energy: -0.527 local terms energy: -280.336191 where: bonds (distance) C4'-P energy: -51.423 bonds (distance) P-C4' energy: -67.811 flat angles C4'-P-C4' energy: -58.778 flat angles P-C4'-P energy: -36.635 tors. eta vs tors. theta energy: -65.689 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: 8, replica: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -778.724015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.724015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.328209 (E_RNA) where: Base-Base interactions energy: -529.414 where: short stacking energy: -227.964 Base-Backbone interact. energy: 1.632 local terms energy: -251.545635 where: bonds (distance) C4'-P energy: -49.500 bonds (distance) P-C4' energy: -55.999 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -61.891 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -838.470120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.470120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.780777 (E_RNA) where: Base-Base interactions energy: -585.389 where: short stacking energy: -248.625 Base-Backbone interact. energy: -1.038 local terms energy: -254.353811 where: bonds (distance) C4'-P energy: -55.264 bonds (distance) P-C4' energy: -54.609 flat angles C4'-P-C4' energy: -51.184 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -68.108 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -674.969366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.969366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.537593 (E_RNA) where: Base-Base interactions energy: -472.447 where: short stacking energy: -202.842 Base-Backbone interact. energy: 2.431 local terms energy: -225.520874 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -50.181 flat angles C4'-P-C4' energy: -57.416 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -39.112 Dist. restrs. and SS energy: 20.568 (S_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: 40 Temperature: 0.900000 Total energy: -1169.194319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.194319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.045292 (E_RNA) where: Base-Base interactions energy: -824.615 where: short stacking energy: -313.646 Base-Backbone interact. energy: 0.225 local terms energy: -350.655111 where: bonds (distance) C4'-P energy: -71.309 bonds (distance) P-C4' energy: -73.925 flat angles C4'-P-C4' energy: -68.864 flat angles P-C4'-P energy: -46.111 tors. eta vs tors. theta energy: -90.446 Dist. restrs. and SS energy: 5.851 (S_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: 40 Temperature: 0.950000 Total energy: -1086.196752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.196752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.475683 (E_RNA) where: Base-Base interactions energy: -731.006 where: short stacking energy: -332.325 Base-Backbone interact. energy: -1.834 local terms energy: -353.634949 where: bonds (distance) C4'-P energy: -70.203 bonds (distance) P-C4' energy: -63.247 flat angles C4'-P-C4' energy: -70.920 flat angles P-C4'-P energy: -47.491 tors. eta vs tors. theta energy: -101.773 Dist. restrs. and SS energy: 0.279 (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: 40 Temperature: 1.000000 Total energy: -969.352235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.352235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.099190 (E_RNA) where: Base-Base interactions energy: -660.290 where: short stacking energy: -285.968 Base-Backbone interact. energy: -1.059 local terms energy: -315.750132 where: bonds (distance) C4'-P energy: -68.847 bonds (distance) P-C4' energy: -65.261 flat angles C4'-P-C4' energy: -60.027 flat angles P-C4'-P energy: -44.206 tors. eta vs tors. theta energy: -77.409 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: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1015.199227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.199227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.606717 (E_RNA) where: Base-Base interactions energy: -700.433 where: short stacking energy: -290.117 Base-Backbone interact. energy: -1.177 local terms energy: -314.996916 where: bonds (distance) C4'-P energy: -59.301 bonds (distance) P-C4' energy: -64.069 flat angles C4'-P-C4' energy: -71.189 flat angles P-C4'-P energy: -42.497 tors. eta vs tors. theta energy: -77.941 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: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -943.709365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.709365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.079066 (E_RNA) where: Base-Base interactions energy: -656.690 where: short stacking energy: -285.923 Base-Backbone interact. energy: -1.957 local terms energy: -286.432699 where: bonds (distance) C4'-P energy: -50.526 bonds (distance) P-C4' energy: -52.403 flat angles C4'-P-C4' energy: -56.079 flat angles P-C4'-P energy: -39.906 tors. eta vs tors. theta energy: -87.519 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -920.632108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.632108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.890915 (E_RNA) where: Base-Base interactions energy: -630.148 where: short stacking energy: -272.469 Base-Backbone interact. energy: -1.138 local terms energy: -291.604943 where: bonds (distance) C4'-P energy: -56.173 bonds (distance) P-C4' energy: -55.707 flat angles C4'-P-C4' energy: -64.606 flat angles P-C4'-P energy: -41.463 tors. eta vs tors. theta energy: -73.656 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: 7, replica: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -900.486069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.486069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.319320 (E_RNA) where: Base-Base interactions energy: -606.632 where: short stacking energy: -261.633 Base-Backbone interact. energy: -0.452 local terms energy: -295.236029 where: bonds (distance) C4'-P energy: -62.950 bonds (distance) P-C4' energy: -56.738 flat angles C4'-P-C4' energy: -55.210 flat angles P-C4'-P energy: -47.722 tors. eta vs tors. theta energy: -72.616 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. 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: -754.751306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.751306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.739056 (E_RNA) where: Base-Base interactions energy: -498.479 where: short stacking energy: -216.978 Base-Backbone interact. energy: -0.439 local terms energy: -258.821032 where: bonds (distance) C4'-P energy: -60.315 bonds (distance) P-C4' energy: -56.377 flat angles C4'-P-C4' energy: -61.886 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. 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: -731.010247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.010247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.270983 (E_RNA) where: Base-Base interactions energy: -499.829 where: short stacking energy: -210.066 Base-Backbone interact. energy: 2.711 local terms energy: -245.153153 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -62.524 flat angles C4'-P-C4' energy: -59.027 flat angles P-C4'-P energy: -32.789 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 11.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -814.402391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.402391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.027773 (E_RNA) where: Base-Base interactions energy: -562.174 where: short stacking energy: -234.779 Base-Backbone interact. energy: -1.280 local terms energy: -251.573867 where: bonds (distance) C4'-P energy: -56.392 bonds (distance) P-C4' energy: -58.127 flat angles C4'-P-C4' energy: -52.809 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -63.632 Dist. restrs. and SS energy: 0.625 (S_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: 41 Temperature: 0.900000 Total energy: -1136.958585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.958585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.779583 (E_RNA) where: Base-Base interactions energy: -812.106 where: short stacking energy: -311.182 Base-Backbone interact. energy: -0.402 local terms energy: -331.271146 where: bonds (distance) C4'-P energy: -70.505 bonds (distance) P-C4' energy: -62.427 flat angles C4'-P-C4' energy: -66.426 flat angles P-C4'-P energy: -48.562 tors. eta vs tors. theta energy: -83.350 Dist. restrs. and SS energy: 6.821 (S_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: 41 Temperature: 0.950000 Total energy: -1060.479894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.479894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.831449 (E_RNA) where: Base-Base interactions energy: -725.131 where: short stacking energy: -319.902 Base-Backbone interact. energy: -1.321 local terms energy: -334.379616 where: bonds (distance) C4'-P energy: -61.395 bonds (distance) P-C4' energy: -65.397 flat angles C4'-P-C4' energy: -70.510 flat angles P-C4'-P energy: -47.362 tors. eta vs tors. theta energy: -89.716 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -989.731253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.731253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.684014 (E_RNA) where: Base-Base interactions energy: -673.991 where: short stacking energy: -295.562 Base-Backbone interact. energy: -1.283 local terms energy: -320.410915 where: bonds (distance) C4'-P energy: -54.810 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -61.923 flat angles P-C4'-P energy: -54.051 tors. eta vs tors. theta energy: -84.316 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: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -999.093506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.093506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.303846 (E_RNA) where: Base-Base interactions energy: -698.361 where: short stacking energy: -304.179 Base-Backbone interact. energy: -0.313 local terms energy: -302.629186 where: bonds (distance) C4'-P energy: -55.156 bonds (distance) P-C4' energy: -63.552 flat angles C4'-P-C4' energy: -64.238 flat angles P-C4'-P energy: -42.458 tors. eta vs tors. theta energy: -77.227 Dist. restrs. and SS energy: 2.210 (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: 41 Temperature: 1.100000 Total energy: -932.572815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.572815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.571663 (E_RNA) where: Base-Base interactions energy: -657.567 where: short stacking energy: -269.416 Base-Backbone interact. energy: -0.734 local terms energy: -276.270133 where: bonds (distance) C4'-P energy: -48.573 bonds (distance) P-C4' energy: -47.480 flat angles C4'-P-C4' energy: -63.315 flat angles P-C4'-P energy: -41.384 tors. eta vs tors. theta energy: -75.517 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: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -908.544740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.544740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.187051 (E_RNA) where: Base-Base interactions energy: -620.573 where: short stacking energy: -263.275 Base-Backbone interact. energy: -0.376 local terms energy: -290.238558 where: bonds (distance) C4'-P energy: -62.196 bonds (distance) P-C4' energy: -59.268 flat angles C4'-P-C4' energy: -50.670 flat angles P-C4'-P energy: -45.160 tors. eta vs tors. theta energy: -72.944 Dist. restrs. and SS energy: 2.642 (S_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: -887.258281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.258281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.983006 (E_RNA) where: Base-Base interactions energy: -618.637 where: short stacking energy: -271.448 Base-Backbone interact. energy: -1.456 local terms energy: -268.890459 where: bonds (distance) C4'-P energy: -51.153 bonds (distance) P-C4' energy: -49.630 flat angles C4'-P-C4' energy: -56.622 flat angles P-C4'-P energy: -37.422 tors. eta vs tors. theta energy: -74.063 Dist. restrs. and SS energy: 1.725 (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: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -749.770293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.770293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.713224 (E_RNA) where: Base-Base interactions energy: -524.051 where: short stacking energy: -220.160 Base-Backbone interact. energy: -0.943 local terms energy: -241.719473 where: bonds (distance) C4'-P energy: -46.338 bonds (distance) P-C4' energy: -58.798 flat angles C4'-P-C4' energy: -47.713 flat angles P-C4'-P energy: -37.452 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 16.943 (S_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: 41 Temperature: 1.300000 Total energy: -759.640928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.640928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.729003 (E_RNA) where: Base-Base interactions energy: -519.619 where: short stacking energy: -222.977 Base-Backbone interact. energy: -1.839 local terms energy: -239.270403 where: bonds (distance) C4'-P energy: -52.828 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -59.402 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -52.371 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: 10, replica: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -707.198344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.198344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.753233 (E_RNA) where: Base-Base interactions energy: -488.541 where: short stacking energy: -205.438 Base-Backbone interact. energy: -2.070 local terms energy: -220.142583 where: bonds (distance) C4'-P energy: -46.202 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -53.051 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 3.555 (S_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: 42 Temperature: 0.900000 Total energy: -1175.556512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.556512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.284272 (E_RNA) where: Base-Base interactions energy: -830.119 where: short stacking energy: -321.225 Base-Backbone interact. energy: -0.037 local terms energy: -352.128167 where: bonds (distance) C4'-P energy: -66.281 bonds (distance) P-C4' energy: -67.368 flat angles C4'-P-C4' energy: -81.119 flat angles P-C4'-P energy: -48.915 tors. eta vs tors. theta energy: -88.445 Dist. restrs. and SS energy: 6.728 (S_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: 42 Temperature: 0.950000 Total energy: -1071.403161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.403161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.803651 (E_RNA) where: Base-Base interactions energy: -741.220 where: short stacking energy: -312.598 Base-Backbone interact. energy: -0.921 local terms energy: -329.662680 where: bonds (distance) C4'-P energy: -63.843 bonds (distance) P-C4' energy: -59.878 flat angles C4'-P-C4' energy: -70.281 flat angles P-C4'-P energy: -43.311 tors. eta vs tors. theta energy: -92.349 Dist. restrs. and SS energy: 0.400 (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: 42 Temperature: 1.000000 Total energy: -1013.976089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.976089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.153135 (E_RNA) where: Base-Base interactions energy: -683.323 where: short stacking energy: -284.864 Base-Backbone interact. energy: 0.338 local terms energy: -337.167520 where: bonds (distance) C4'-P energy: -65.559 bonds (distance) P-C4' energy: -72.886 flat angles C4'-P-C4' energy: -71.091 flat angles P-C4'-P energy: -49.693 tors. eta vs tors. theta energy: -77.939 Dist. restrs. and SS energy: 6.177 (S_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: 42 Temperature: 1.050000 Total energy: -982.237233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.237233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.812866 (E_RNA) where: Base-Base interactions energy: -673.401 where: short stacking energy: -271.753 Base-Backbone interact. energy: -1.432 local terms energy: -308.980102 where: bonds (distance) C4'-P energy: -47.407 bonds (distance) P-C4' energy: -69.320 flat angles C4'-P-C4' energy: -70.189 flat angles P-C4'-P energy: -48.665 tors. eta vs tors. theta energy: -73.398 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: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -948.296598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.296598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.968447 (E_RNA) where: Base-Base interactions energy: -630.645 where: short stacking energy: -268.204 Base-Backbone interact. energy: -1.558 local terms energy: -317.765598 where: bonds (distance) C4'-P energy: -65.732 bonds (distance) P-C4' energy: -59.200 flat angles C4'-P-C4' energy: -66.575 flat angles P-C4'-P energy: -47.418 tors. eta vs tors. theta energy: -78.841 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: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -911.623819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.623819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.214210 (E_RNA) where: Base-Base interactions energy: -602.738 where: short stacking energy: -254.597 Base-Backbone interact. energy: -1.298 local terms energy: -310.178324 where: bonds (distance) C4'-P energy: -61.482 bonds (distance) P-C4' energy: -55.040 flat angles C4'-P-C4' energy: -71.043 flat angles P-C4'-P energy: -44.159 tors. eta vs tors. theta energy: -78.453 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: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -864.392009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.392009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.103589 (E_RNA) where: Base-Base interactions energy: -586.896 where: short stacking energy: -259.668 Base-Backbone interact. energy: -1.285 local terms energy: -276.922604 where: bonds (distance) C4'-P energy: -52.226 bonds (distance) P-C4' energy: -52.944 flat angles C4'-P-C4' energy: -58.723 flat angles P-C4'-P energy: -39.441 tors. eta vs tors. theta energy: -73.588 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: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -745.480831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.480831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.955356 (E_RNA) where: Base-Base interactions energy: -506.206 where: short stacking energy: -198.702 Base-Backbone interact. energy: 0.032 local terms energy: -247.780975 where: bonds (distance) C4'-P energy: -53.308 bonds (distance) P-C4' energy: -48.697 flat angles C4'-P-C4' energy: -56.387 flat angles P-C4'-P energy: -52.723 tors. eta vs tors. theta energy: -36.667 Dist. restrs. and SS energy: 8.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -753.499703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.499703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.798567 (E_RNA) where: Base-Base interactions energy: -528.262 where: short stacking energy: -219.687 Base-Backbone interact. energy: -1.098 local terms energy: -229.438377 where: bonds (distance) C4'-P energy: -52.963 bonds (distance) P-C4' energy: -45.294 flat angles C4'-P-C4' energy: -57.586 flat angles P-C4'-P energy: -39.140 tors. eta vs tors. theta energy: -34.456 Dist. restrs. and SS energy: 5.299 (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: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -739.346412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.346412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.838145 (E_RNA) where: Base-Base interactions energy: -506.449 where: short stacking energy: -214.805 Base-Backbone interact. energy: 4.757 local terms energy: -243.145515 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -46.495 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -39.055 tors. eta vs tors. theta energy: -63.184 Dist. restrs. and SS energy: 5.492 (S_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: 43 Temperature: 0.900000 Total energy: -1148.569651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.569651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.158840 (E_RNA) where: Base-Base interactions energy: -812.490 where: short stacking energy: -317.981 Base-Backbone interact. energy: -0.706 local terms energy: -341.962323 where: bonds (distance) C4'-P energy: -68.525 bonds (distance) P-C4' energy: -56.926 flat angles C4'-P-C4' energy: -70.469 flat angles P-C4'-P energy: -55.615 tors. eta vs tors. theta energy: -90.428 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: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1090.380076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.380076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.762816 (E_RNA) where: Base-Base interactions energy: -731.720 where: short stacking energy: -310.879 Base-Backbone interact. energy: -1.417 local terms energy: -357.626148 where: bonds (distance) C4'-P energy: -64.935 bonds (distance) P-C4' energy: -69.373 flat angles C4'-P-C4' energy: -76.885 flat angles P-C4'-P energy: -46.457 tors. eta vs tors. theta energy: -99.975 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: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1020.697885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.697885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.808014 (E_RNA) where: Base-Base interactions energy: -701.562 where: short stacking energy: -297.124 Base-Backbone interact. energy: -1.630 local terms energy: -324.615423 where: bonds (distance) C4'-P energy: -62.247 bonds (distance) P-C4' energy: -60.379 flat angles C4'-P-C4' energy: -75.795 flat angles P-C4'-P energy: -43.769 tors. eta vs tors. theta energy: -82.425 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: 4, replica: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1004.553913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.553913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.568388 (E_RNA) where: Base-Base interactions energy: -674.648 where: short stacking energy: -288.366 Base-Backbone interact. energy: -1.036 local terms energy: -330.883859 where: bonds (distance) C4'-P energy: -58.559 bonds (distance) P-C4' energy: -66.929 flat angles C4'-P-C4' energy: -69.466 flat angles P-C4'-P energy: -48.921 tors. eta vs tors. theta energy: -87.009 Dist. restrs. and SS energy: 2.014 (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: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -940.077002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.077002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.472332 (E_RNA) where: Base-Base interactions energy: -619.714 where: short stacking energy: -270.148 Base-Backbone interact. energy: -0.728 local terms energy: -322.030472 where: bonds (distance) C4'-P energy: -68.173 bonds (distance) P-C4' energy: -64.352 flat angles C4'-P-C4' energy: -67.331 flat angles P-C4'-P energy: -45.566 tors. eta vs tors. theta energy: -76.608 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. 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: -919.940305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.940305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.124279 (E_RNA) where: Base-Base interactions energy: -644.015 where: short stacking energy: -263.732 Base-Backbone interact. energy: 1.444 local terms energy: -278.552446 where: bonds (distance) C4'-P energy: -57.345 bonds (distance) P-C4' energy: -56.331 flat angles C4'-P-C4' energy: -58.426 flat angles P-C4'-P energy: -39.788 tors. eta vs tors. theta energy: -66.663 Dist. restrs. and SS energy: 1.184 (S_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: 43 Temperature: 1.200000 Total energy: -863.498892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.498892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.048974 (E_RNA) where: Base-Base interactions energy: -572.847 where: short stacking energy: -243.779 Base-Backbone interact. energy: -0.520 local terms energy: -290.681729 where: bonds (distance) C4'-P energy: -51.230 bonds (distance) P-C4' energy: -67.125 flat angles C4'-P-C4' energy: -63.869 flat angles P-C4'-P energy: -42.675 tors. eta vs tors. theta energy: -65.782 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -787.904336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.904336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.163574 (E_RNA) where: Base-Base interactions energy: -523.414 where: short stacking energy: -228.816 Base-Backbone interact. energy: 0.459 local terms energy: -270.208610 where: bonds (distance) C4'-P energy: -58.430 bonds (distance) P-C4' energy: -47.560 flat angles C4'-P-C4' energy: -64.225 flat angles P-C4'-P energy: -42.224 tors. eta vs tors. theta energy: -57.769 Dist. restrs. and SS energy: 5.259 (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: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -732.269628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.269628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.404026 (E_RNA) where: Base-Base interactions energy: -513.378 where: short stacking energy: -212.909 Base-Backbone interact. energy: -0.802 local terms energy: -226.224020 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -52.829 flat angles C4'-P-C4' energy: -51.787 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -46.467 Dist. restrs. and SS energy: 8.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -746.589659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.589659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.492740 (E_RNA) where: Base-Base interactions energy: -536.505 where: short stacking energy: -213.944 Base-Backbone interact. energy: -0.863 local terms energy: -210.124198 where: bonds (distance) C4'-P energy: -48.242 bonds (distance) P-C4' energy: -51.339 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -51.627 Dist. restrs. and SS energy: 0.903 (S_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: 44 Temperature: 0.900000 Total energy: -1144.220704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.220704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.472969 (E_RNA) where: Base-Base interactions energy: -806.940 where: short stacking energy: -308.648 Base-Backbone interact. energy: -0.587 local terms energy: -342.945927 where: bonds (distance) C4'-P energy: -69.160 bonds (distance) P-C4' energy: -70.260 flat angles C4'-P-C4' energy: -67.572 flat angles P-C4'-P energy: -45.007 tors. eta vs tors. theta energy: -90.947 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: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1082.400939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.400939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.597701 (E_RNA) where: Base-Base interactions energy: -735.477 where: short stacking energy: -319.545 Base-Backbone interact. energy: -0.673 local terms energy: -346.448043 where: bonds (distance) C4'-P energy: -65.575 bonds (distance) P-C4' energy: -67.236 flat angles C4'-P-C4' energy: -73.622 flat angles P-C4'-P energy: -47.074 tors. eta vs tors. theta energy: -92.940 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: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -986.980532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.980532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.508025 (E_RNA) where: Base-Base interactions energy: -673.770 where: short stacking energy: -289.436 Base-Backbone interact. energy: -1.948 local terms energy: -319.790519 where: bonds (distance) C4'-P energy: -58.094 bonds (distance) P-C4' energy: -71.291 flat angles C4'-P-C4' energy: -59.762 flat angles P-C4'-P energy: -43.271 tors. eta vs tors. theta energy: -87.373 Dist. restrs. and SS energy: 8.527 (S_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: 44 Temperature: 1.050000 Total energy: -1015.612955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.612955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.372024 (E_RNA) where: Base-Base interactions energy: -697.695 where: short stacking energy: -297.951 Base-Backbone interact. energy: -0.308 local terms energy: -319.369407 where: bonds (distance) C4'-P energy: -56.640 bonds (distance) P-C4' energy: -58.263 flat angles C4'-P-C4' energy: -71.191 flat angles P-C4'-P energy: -49.589 tors. eta vs tors. theta energy: -83.687 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -943.800688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.800688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.468830 (E_RNA) where: Base-Base interactions energy: -650.750 where: short stacking energy: -278.094 Base-Backbone interact. energy: -0.821 local terms energy: -293.897304 where: bonds (distance) C4'-P energy: -56.837 bonds (distance) P-C4' energy: -62.356 flat angles C4'-P-C4' energy: -57.793 flat angles P-C4'-P energy: -37.659 tors. eta vs tors. theta energy: -79.252 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: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -942.947369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.947369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.282414 (E_RNA) where: Base-Base interactions energy: -639.016 where: short stacking energy: -268.337 Base-Backbone interact. energy: -0.905 local terms energy: -305.360986 where: bonds (distance) C4'-P energy: -53.805 bonds (distance) P-C4' energy: -57.298 flat angles C4'-P-C4' energy: -67.651 flat angles P-C4'-P energy: -47.876 tors. eta vs tors. theta energy: -78.731 Dist. restrs. and SS energy: 2.335 (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: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -852.432457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.432457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.995815 (E_RNA) where: Base-Base interactions energy: -575.142 where: short stacking energy: -249.720 Base-Backbone interact. energy: -0.976 local terms energy: -277.877345 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -53.004 flat angles C4'-P-C4' energy: -61.974 flat angles P-C4'-P energy: -46.816 tors. eta vs tors. theta energy: -74.912 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -841.761856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.761856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.627903 (E_RNA) where: Base-Base interactions energy: -570.066 where: short stacking energy: -233.277 Base-Backbone interact. energy: -1.496 local terms energy: -271.066042 where: bonds (distance) C4'-P energy: -59.635 bonds (distance) P-C4' energy: -48.264 flat angles C4'-P-C4' energy: -60.530 flat angles P-C4'-P energy: -36.634 tors. eta vs tors. theta energy: -66.003 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: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -762.241414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.241414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.717239 (E_RNA) where: Base-Base interactions energy: -507.623 where: short stacking energy: -198.786 Base-Backbone interact. energy: -0.892 local terms energy: -254.203159 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -61.363 flat angles C4'-P-C4' energy: -60.083 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -56.281 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: 10, replica: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -693.715559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.715559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.871143 (E_RNA) where: Base-Base interactions energy: -476.698 where: short stacking energy: -184.423 Base-Backbone interact. energy: -0.691 local terms energy: -230.482181 where: bonds (distance) C4'-P energy: -57.172 bonds (distance) P-C4' energy: -41.683 flat angles C4'-P-C4' energy: -55.459 flat angles P-C4'-P energy: -35.676 tors. eta vs tors. theta energy: -40.492 Dist. restrs. and SS energy: 14.156 (S_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: 45 Temperature: 0.900000 Total energy: -1149.678181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.678181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.861625 (E_RNA) where: Base-Base interactions energy: -819.813 where: short stacking energy: -329.834 Base-Backbone interact. energy: 1.558 local terms energy: -336.607518 where: bonds (distance) C4'-P energy: -63.080 bonds (distance) P-C4' energy: -54.100 flat angles C4'-P-C4' energy: -68.299 flat angles P-C4'-P energy: -54.730 tors. eta vs tors. theta energy: -96.398 Dist. restrs. and SS energy: 5.183 (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: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1073.022417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.022417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.418997 (E_RNA) where: Base-Base interactions energy: -728.851 where: short stacking energy: -318.361 Base-Backbone interact. energy: -1.520 local terms energy: -343.048463 where: bonds (distance) C4'-P energy: -67.966 bonds (distance) P-C4' energy: -58.484 flat angles C4'-P-C4' energy: -74.465 flat angles P-C4'-P energy: -54.872 tors. eta vs tors. theta energy: -87.262 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: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1006.962601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.962601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.172095 (E_RNA) where: Base-Base interactions energy: -670.419 where: short stacking energy: -302.367 Base-Backbone interact. energy: -0.922 local terms energy: -340.831173 where: bonds (distance) C4'-P energy: -59.777 bonds (distance) P-C4' energy: -70.828 flat angles C4'-P-C4' energy: -68.943 flat angles P-C4'-P energy: -47.302 tors. eta vs tors. theta energy: -93.982 Dist. restrs. and SS energy: 5.209 (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: 45 Temperature: 1.050000 Total energy: -1028.156823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.156823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.899019 (E_RNA) where: Base-Base interactions energy: -712.909 where: short stacking energy: -321.842 Base-Backbone interact. energy: -0.106 local terms energy: -316.884746 where: bonds (distance) C4'-P energy: -59.847 bonds (distance) P-C4' energy: -60.991 flat angles C4'-P-C4' energy: -62.712 flat angles P-C4'-P energy: -40.876 tors. eta vs tors. theta energy: -92.460 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: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -983.652868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.652868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.028248 (E_RNA) where: Base-Base interactions energy: -685.638 where: short stacking energy: -289.634 Base-Backbone interact. energy: -0.028 local terms energy: -299.362963 where: bonds (distance) C4'-P energy: -50.908 bonds (distance) P-C4' energy: -55.018 flat angles C4'-P-C4' energy: -67.275 flat angles P-C4'-P energy: -47.937 tors. eta vs tors. theta energy: -78.226 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: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -922.652374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.652374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.608383 (E_RNA) where: Base-Base interactions energy: -624.919 where: short stacking energy: -269.906 Base-Backbone interact. energy: -1.243 local terms energy: -298.445913 where: bonds (distance) C4'-P energy: -49.346 bonds (distance) P-C4' energy: -60.699 flat angles C4'-P-C4' energy: -65.797 flat angles P-C4'-P energy: -48.442 tors. eta vs tors. theta energy: -74.162 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: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -844.386209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.386209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.392874 (E_RNA) where: Base-Base interactions energy: -568.328 where: short stacking energy: -238.754 Base-Backbone interact. energy: 2.681 local terms energy: -281.746453 where: bonds (distance) C4'-P energy: -51.079 bonds (distance) P-C4' energy: -62.088 flat angles C4'-P-C4' energy: -61.678 flat angles P-C4'-P energy: -43.324 tors. eta vs tors. theta energy: -63.577 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -827.559966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.559966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.820013 (E_RNA) where: Base-Base interactions energy: -550.869 where: short stacking energy: -236.844 Base-Backbone interact. energy: -2.080 local terms energy: -279.871576 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -65.779 flat angles C4'-P-C4' energy: -63.582 flat angles P-C4'-P energy: -44.072 tors. eta vs tors. theta energy: -62.740 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: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -787.919748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.919748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.103203 (E_RNA) where: Base-Base interactions energy: -539.404 where: short stacking energy: -236.704 Base-Backbone interact. energy: 0.103 local terms energy: -250.801797 where: bonds (distance) C4'-P energy: -52.061 bonds (distance) P-C4' energy: -55.242 flat angles C4'-P-C4' energy: -50.908 flat angles P-C4'-P energy: -34.489 tors. eta vs tors. theta energy: -58.101 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -707.928524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.928524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.073214 (E_RNA) where: Base-Base interactions energy: -511.186 where: short stacking energy: -202.531 Base-Backbone interact. energy: 1.234 local terms energy: -206.120819 where: bonds (distance) C4'-P energy: -48.453 bonds (distance) P-C4' energy: -37.537 flat angles C4'-P-C4' energy: -41.035 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 8.145 (S_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: 46 Temperature: 0.900000 Total energy: -1148.008480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.008480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.887091 (E_RNA) where: Base-Base interactions energy: -810.640 where: short stacking energy: -315.330 Base-Backbone interact. energy: -0.590 local terms energy: -342.657729 where: bonds (distance) C4'-P energy: -68.250 bonds (distance) P-C4' energy: -69.197 flat angles C4'-P-C4' energy: -66.489 flat angles P-C4'-P energy: -51.019 tors. eta vs tors. theta energy: -87.704 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: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1086.910554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.910554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.555355 (E_RNA) where: Base-Base interactions energy: -734.915 where: short stacking energy: -341.319 Base-Backbone interact. energy: 0.072 local terms energy: -352.711792 where: bonds (distance) C4'-P energy: -62.944 bonds (distance) P-C4' energy: -64.592 flat angles C4'-P-C4' energy: -65.259 flat angles P-C4'-P energy: -54.726 tors. eta vs tors. theta energy: -105.191 Dist. restrs. and SS energy: 0.645 (S_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: 46 Temperature: 1.000000 Total energy: -1050.572928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.572928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.105831 (E_RNA) where: Base-Base interactions energy: -705.899 where: short stacking energy: -315.667 Base-Backbone interact. energy: -0.657 local terms energy: -346.549925 where: bonds (distance) C4'-P energy: -61.694 bonds (distance) P-C4' energy: -63.612 flat angles C4'-P-C4' energy: -73.894 flat angles P-C4'-P energy: -47.080 tors. eta vs tors. theta energy: -100.270 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: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -961.783095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.783095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.885112 (E_RNA) where: Base-Base interactions energy: -657.446 where: short stacking energy: -288.559 Base-Backbone interact. energy: -0.220 local terms energy: -310.219137 where: bonds (distance) C4'-P energy: -62.292 bonds (distance) P-C4' energy: -63.083 flat angles C4'-P-C4' energy: -66.157 flat angles P-C4'-P energy: -37.117 tors. eta vs tors. theta energy: -81.570 Dist. restrs. and SS energy: 6.102 (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: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -974.909449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.909449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.854302 (E_RNA) where: Base-Base interactions energy: -660.916 where: short stacking energy: -274.902 Base-Backbone interact. energy: 0.237 local terms energy: -317.175206 where: bonds (distance) C4'-P energy: -54.338 bonds (distance) P-C4' energy: -66.050 flat angles C4'-P-C4' energy: -75.118 flat angles P-C4'-P energy: -44.140 tors. eta vs tors. theta energy: -77.530 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. 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: -919.819866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.819866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.393044 (E_RNA) where: Base-Base interactions energy: -616.836 where: short stacking energy: -259.326 Base-Backbone interact. energy: -1.012 local terms energy: -303.545454 where: bonds (distance) C4'-P energy: -58.716 bonds (distance) P-C4' energy: -62.939 flat angles C4'-P-C4' energy: -64.571 flat angles P-C4'-P energy: -43.336 tors. eta vs tors. theta energy: -73.983 Dist. restrs. and SS energy: 1.573 (S_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: 46 Temperature: 1.200000 Total energy: -864.711570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.711570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.821594 (E_RNA) where: Base-Base interactions energy: -585.956 where: short stacking energy: -239.390 Base-Backbone interact. energy: -1.293 local terms energy: -277.572363 where: bonds (distance) C4'-P energy: -49.257 bonds (distance) P-C4' energy: -65.509 flat angles C4'-P-C4' energy: -65.966 flat angles P-C4'-P energy: -34.101 tors. eta vs tors. theta energy: -62.739 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: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -822.630287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.630287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.715718 (E_RNA) where: Base-Base interactions energy: -570.135 where: short stacking energy: -236.872 Base-Backbone interact. energy: -1.238 local terms energy: -258.342983 where: bonds (distance) C4'-P energy: -48.465 bonds (distance) P-C4' energy: -46.896 flat angles C4'-P-C4' energy: -59.332 flat angles P-C4'-P energy: -40.322 tors. eta vs tors. theta energy: -63.328 Dist. restrs. and SS energy: 7.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -804.582023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.582023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.607244 (E_RNA) where: Base-Base interactions energy: -558.757 where: short stacking energy: -233.502 Base-Backbone interact. energy: 0.497 local terms energy: -250.347144 where: bonds (distance) C4'-P energy: -52.512 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -64.639 flat angles P-C4'-P energy: -37.168 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -709.422420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.422420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.648334 (E_RNA) where: Base-Base interactions energy: -482.491 where: short stacking energy: -182.137 Base-Backbone interact. energy: 0.195 local terms energy: -231.353023 where: bonds (distance) C4'-P energy: -53.218 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -63.466 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -42.313 Dist. restrs. and SS energy: 4.226 (S_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: 47 Temperature: 0.900000 Total energy: -1142.005573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.005573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.456164 (E_RNA) where: Base-Base interactions energy: -811.741 where: short stacking energy: -317.105 Base-Backbone interact. energy: -1.288 local terms energy: -335.426423 where: bonds (distance) C4'-P energy: -66.367 bonds (distance) P-C4' energy: -57.174 flat angles C4'-P-C4' energy: -67.694 flat angles P-C4'-P energy: -50.588 tors. eta vs tors. theta energy: -93.603 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: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1058.974874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.974874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.450312 (E_RNA) where: Base-Base interactions energy: -726.631 where: short stacking energy: -322.501 Base-Backbone interact. energy: 0.150 local terms energy: -333.968816 where: bonds (distance) C4'-P energy: -54.870 bonds (distance) P-C4' energy: -65.499 flat angles C4'-P-C4' energy: -70.031 flat angles P-C4'-P energy: -46.177 tors. eta vs tors. theta energy: -97.391 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: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1087.231294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.231294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.559434 (E_RNA) where: Base-Base interactions energy: -753.189 where: short stacking energy: -342.002 Base-Backbone interact. energy: -1.152 local terms energy: -333.218543 where: bonds (distance) C4'-P energy: -48.443 bonds (distance) P-C4' energy: -61.698 flat angles C4'-P-C4' energy: -73.471 flat angles P-C4'-P energy: -47.435 tors. eta vs tors. theta energy: -102.172 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -977.315742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.315742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.847981 (E_RNA) where: Base-Base interactions energy: -657.980 where: short stacking energy: -303.344 Base-Backbone interact. energy: 0.583 local terms energy: -327.451162 where: bonds (distance) C4'-P energy: -56.420 bonds (distance) P-C4' energy: -65.180 flat angles C4'-P-C4' energy: -69.922 flat angles P-C4'-P energy: -58.842 tors. eta vs tors. theta energy: -77.088 Dist. restrs. and SS energy: 7.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -996.758795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.758795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.897332 (E_RNA) where: Base-Base interactions energy: -676.770 where: short stacking energy: -274.671 Base-Backbone interact. energy: -0.815 local terms energy: -320.312511 where: bonds (distance) C4'-P energy: -58.575 bonds (distance) P-C4' energy: -64.943 flat angles C4'-P-C4' energy: -61.863 flat angles P-C4'-P energy: -51.917 tors. eta vs tors. theta energy: -83.014 Dist. restrs. and SS energy: 1.139 (S_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: 47 Temperature: 1.150000 Total energy: -916.331587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.331587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.706550 (E_RNA) where: Base-Base interactions energy: -626.234 where: short stacking energy: -263.215 Base-Backbone interact. energy: 0.095 local terms energy: -290.567785 where: bonds (distance) C4'-P energy: -52.579 bonds (distance) P-C4' energy: -57.746 flat angles C4'-P-C4' energy: -69.495 flat angles P-C4'-P energy: -42.846 tors. eta vs tors. theta energy: -67.902 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: 47 Temperature: 1.200000 Total energy: -870.653148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.653148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.778320 (E_RNA) where: Base-Base interactions energy: -595.997 where: short stacking energy: -245.189 Base-Backbone interact. energy: 1.792 local terms energy: -279.573363 where: bonds (distance) C4'-P energy: -51.722 bonds (distance) P-C4' energy: -65.526 flat angles C4'-P-C4' energy: -62.941 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -64.847 Dist. restrs. and SS energy: 3.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -837.953683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.953683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.772400 (E_RNA) where: Base-Base interactions energy: -572.102 where: short stacking energy: -230.669 Base-Backbone interact. energy: -1.144 local terms energy: -265.526041 where: bonds (distance) C4'-P energy: -50.760 bonds (distance) P-C4' energy: -65.831 flat angles C4'-P-C4' energy: -59.897 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -59.872 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: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -786.530282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.530282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.278160 (E_RNA) where: Base-Base interactions energy: -532.682 where: short stacking energy: -212.739 Base-Backbone interact. energy: -2.753 local terms energy: -253.843827 where: bonds (distance) C4'-P energy: -43.652 bonds (distance) P-C4' energy: -54.103 flat angles C4'-P-C4' energy: -54.933 flat angles P-C4'-P energy: -38.166 tors. eta vs tors. theta energy: -62.990 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: 10, replica: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -703.262606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.262606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.469198 (E_RNA) where: Base-Base interactions energy: -483.459 where: short stacking energy: -201.828 Base-Backbone interact. energy: 0.410 local terms energy: -227.420444 where: bonds (distance) C4'-P energy: -50.086 bonds (distance) P-C4' energy: -43.913 flat angles C4'-P-C4' energy: -55.749 flat angles P-C4'-P energy: -35.163 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: 7.207 (S_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: 48 Temperature: 0.900000 Total energy: -1140.132273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.132273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.006581 (E_RNA) where: Base-Base interactions energy: -808.566 where: short stacking energy: -332.419 Base-Backbone interact. energy: -2.082 local terms energy: -336.358545 where: bonds (distance) C4'-P energy: -64.834 bonds (distance) P-C4' energy: -69.007 flat angles C4'-P-C4' energy: -65.160 flat angles P-C4'-P energy: -47.384 tors. eta vs tors. theta energy: -89.974 Dist. restrs. and SS energy: 6.874 (S_DIST_RNA) chem. 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: -1068.943489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.943489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.297991 (E_RNA) where: Base-Base interactions energy: -733.220 where: short stacking energy: -314.341 Base-Backbone interact. energy: -0.200 local terms energy: -337.877878 where: bonds (distance) C4'-P energy: -64.609 bonds (distance) P-C4' energy: -65.163 flat angles C4'-P-C4' energy: -67.625 flat angles P-C4'-P energy: -47.403 tors. eta vs tors. theta energy: -93.078 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: 3, replica: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1043.144058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.144058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.608246 (E_RNA) where: Base-Base interactions energy: -730.430 where: short stacking energy: -321.314 Base-Backbone interact. energy: -1.266 local terms energy: -311.911866 where: bonds (distance) C4'-P energy: -53.316 bonds (distance) P-C4' energy: -54.645 flat angles C4'-P-C4' energy: -75.407 flat angles P-C4'-P energy: -41.880 tors. eta vs tors. theta energy: -86.664 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: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -964.689191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.689191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.980709 (E_RNA) where: Base-Base interactions energy: -673.923 where: short stacking energy: -304.228 Base-Backbone interact. energy: -0.293 local terms energy: -297.765138 where: bonds (distance) C4'-P energy: -54.568 bonds (distance) P-C4' energy: -55.209 flat angles C4'-P-C4' energy: -63.298 flat angles P-C4'-P energy: -41.724 tors. eta vs tors. theta energy: -82.967 Dist. restrs. and SS energy: 7.292 (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: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -948.597706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.597706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.749521 (E_RNA) where: Base-Base interactions energy: -651.942 where: short stacking energy: -279.965 Base-Backbone interact. energy: 0.811 local terms energy: -299.619037 where: bonds (distance) C4'-P energy: -51.348 bonds (distance) P-C4' energy: -59.322 flat angles C4'-P-C4' energy: -65.692 flat angles P-C4'-P energy: -44.378 tors. eta vs tors. theta energy: -78.879 Dist. restrs. and SS energy: 2.152 (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: 48 Temperature: 1.150000 Total energy: -943.312525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.312525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.669581 (E_RNA) where: Base-Base interactions energy: -656.552 where: short stacking energy: -300.256 Base-Backbone interact. energy: -0.759 local terms energy: -286.358645 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -53.591 flat angles C4'-P-C4' energy: -64.900 flat angles P-C4'-P energy: -47.368 tors. eta vs tors. theta energy: -79.007 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -880.754285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.754285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.307146 (E_RNA) where: Base-Base interactions energy: -614.854 where: short stacking energy: -251.286 Base-Backbone interact. energy: -1.253 local terms energy: -265.199249 where: bonds (distance) C4'-P energy: -54.728 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -56.111 flat angles P-C4'-P energy: -47.527 tors. eta vs tors. theta energy: -61.975 Dist. restrs. and SS energy: 0.553 (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: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -857.594206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.594206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.531454 (E_RNA) where: Base-Base interactions energy: -605.447 where: short stacking energy: -241.237 Base-Backbone interact. energy: -0.074 local terms energy: -257.010046 where: bonds (distance) C4'-P energy: -52.253 bonds (distance) P-C4' energy: -50.611 flat angles C4'-P-C4' energy: -55.708 flat angles P-C4'-P energy: -38.103 tors. eta vs tors. theta energy: -60.335 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -772.292649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.292649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.221865 (E_RNA) where: Base-Base interactions energy: -543.737 where: short stacking energy: -212.795 Base-Backbone interact. energy: 0.263 local terms energy: -238.748170 where: bonds (distance) C4'-P energy: -52.113 bonds (distance) P-C4' energy: -52.763 flat angles C4'-P-C4' energy: -47.358 flat angles P-C4'-P energy: -40.269 tors. eta vs tors. theta energy: -46.244 Dist. restrs. and SS energy: 9.929 (S_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: 48 Temperature: 1.350000 Total energy: -713.138902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.138902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.412705 (E_RNA) where: Base-Base interactions energy: -468.529 where: short stacking energy: -189.714 Base-Backbone interact. energy: -0.432 local terms energy: -248.451677 where: bonds (distance) C4'-P energy: -51.113 bonds (distance) P-C4' energy: -51.793 flat angles C4'-P-C4' energy: -42.439 flat angles P-C4'-P energy: -45.624 tors. eta vs tors. theta energy: -57.482 Dist. restrs. and SS energy: 4.274 (S_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: 49 Temperature: 0.900000 Total energy: -1131.176475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.176475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.037169 (E_RNA) where: Base-Base interactions energy: -797.924 where: short stacking energy: -328.444 Base-Backbone interact. energy: -2.612 local terms energy: -335.500651 where: bonds (distance) C4'-P energy: -54.604 bonds (distance) P-C4' energy: -64.145 flat angles C4'-P-C4' energy: -76.469 flat angles P-C4'-P energy: -47.459 tors. eta vs tors. theta energy: -92.824 Dist. restrs. and SS energy: 4.861 (S_DIST_RNA) chem. 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: -1045.282864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.282864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.747098 (E_RNA) where: Base-Base interactions energy: -714.410 where: short stacking energy: -315.688 Base-Backbone interact. energy: -1.152 local terms energy: -332.184942 where: bonds (distance) C4'-P energy: -66.335 bonds (distance) P-C4' energy: -67.583 flat angles C4'-P-C4' energy: -63.298 flat angles P-C4'-P energy: -44.453 tors. eta vs tors. theta energy: -90.515 Dist. restrs. and SS energy: 2.464 (S_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: 49 Temperature: 1.000000 Total energy: -1031.113291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.113291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.527656 (E_RNA) where: Base-Base interactions energy: -717.331 where: short stacking energy: -307.967 Base-Backbone interact. energy: -0.333 local terms energy: -313.863456 where: bonds (distance) C4'-P energy: -55.515 bonds (distance) P-C4' energy: -54.337 flat angles C4'-P-C4' energy: -71.435 flat angles P-C4'-P energy: -46.653 tors. eta vs tors. theta energy: -85.922 Dist. restrs. and SS energy: 0.414 (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: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -984.154591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.154591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.651669 (E_RNA) where: Base-Base interactions energy: -658.148 where: short stacking energy: -285.742 Base-Backbone interact. energy: -0.299 local terms energy: -327.205113 where: bonds (distance) C4'-P energy: -64.994 bonds (distance) P-C4' energy: -57.807 flat angles C4'-P-C4' energy: -67.344 flat angles P-C4'-P energy: -51.748 tors. eta vs tors. theta energy: -85.311 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: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -952.559639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.559639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.045315 (E_RNA) where: Base-Base interactions energy: -654.815 where: short stacking energy: -292.041 Base-Backbone interact. energy: -0.270 local terms energy: -303.960114 where: bonds (distance) C4'-P energy: -59.856 bonds (distance) P-C4' energy: -56.372 flat angles C4'-P-C4' energy: -68.996 flat angles P-C4'-P energy: -41.720 tors. eta vs tors. theta energy: -77.015 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: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -931.635534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.635534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.883511 (E_RNA) where: Base-Base interactions energy: -641.348 where: short stacking energy: -263.599 Base-Backbone interact. energy: -1.061 local terms energy: -289.474518 where: bonds (distance) C4'-P energy: -48.502 bonds (distance) P-C4' energy: -54.789 flat angles C4'-P-C4' energy: -65.747 flat angles P-C4'-P energy: -50.523 tors. eta vs tors. theta energy: -69.913 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: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -875.866512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.866512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.601355 (E_RNA) where: Base-Base interactions energy: -588.798 where: short stacking energy: -256.233 Base-Backbone interact. energy: -1.471 local terms energy: -286.332803 where: bonds (distance) C4'-P energy: -48.514 bonds (distance) P-C4' energy: -55.401 flat angles C4'-P-C4' energy: -68.229 flat angles P-C4'-P energy: -43.651 tors. eta vs tors. theta energy: -70.537 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: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -840.964100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.964100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.641340 (E_RNA) where: Base-Base interactions energy: -567.717 where: short stacking energy: -244.315 Base-Backbone interact. energy: 1.952 local terms energy: -276.876159 where: bonds (distance) C4'-P energy: -56.646 bonds (distance) P-C4' energy: -56.185 flat angles C4'-P-C4' energy: -53.457 flat angles P-C4'-P energy: -38.902 tors. eta vs tors. theta energy: -71.687 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -743.300345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.300345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.771584 (E_RNA) where: Base-Base interactions energy: -504.598 where: short stacking energy: -209.942 Base-Backbone interact. energy: 0.888 local terms energy: -254.061858 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -62.108 flat angles C4'-P-C4' energy: -59.679 flat angles P-C4'-P energy: -36.355 tors. eta vs tors. theta energy: -51.659 Dist. restrs. and SS energy: 14.471 (S_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: 49 Temperature: 1.350000 Total energy: -701.258480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.258480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.029418 (E_RNA) where: Base-Base interactions energy: -476.612 where: short stacking energy: -188.275 Base-Backbone interact. energy: -0.322 local terms energy: -227.095020 where: bonds (distance) C4'-P energy: -56.045 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -58.444 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -36.374 Dist. restrs. and SS energy: 2.771 (S_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: 50 Temperature: 0.900000 Total energy: -1143.574502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.574502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.643452 (E_RNA) where: Base-Base interactions energy: -817.430 where: short stacking energy: -323.210 Base-Backbone interact. energy: -0.034 local terms energy: -333.179658 where: bonds (distance) C4'-P energy: -59.239 bonds (distance) P-C4' energy: -64.570 flat angles C4'-P-C4' energy: -66.516 flat angles P-C4'-P energy: -46.557 tors. eta vs tors. theta energy: -96.297 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: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1034.863449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.863449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.961660 (E_RNA) where: Base-Base interactions energy: -710.673 where: short stacking energy: -309.751 Base-Backbone interact. energy: -2.005 local terms energy: -324.284348 where: bonds (distance) C4'-P energy: -58.400 bonds (distance) P-C4' energy: -66.040 flat angles C4'-P-C4' energy: -66.072 flat angles P-C4'-P energy: -48.908 tors. eta vs tors. theta energy: -84.864 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: 3, replica: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1055.447839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.447839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.748210 (E_RNA) where: Base-Base interactions energy: -716.226 where: short stacking energy: -302.406 Base-Backbone interact. energy: -0.231 local terms energy: -339.291355 where: bonds (distance) C4'-P energy: -60.342 bonds (distance) P-C4' energy: -59.158 flat angles C4'-P-C4' energy: -72.115 flat angles P-C4'-P energy: -57.675 tors. eta vs tors. theta energy: -90.001 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. 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: -977.485605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.485605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.857883 (E_RNA) where: Base-Base interactions energy: -659.463 where: short stacking energy: -302.852 Base-Backbone interact. energy: -1.363 local terms energy: -319.032088 where: bonds (distance) C4'-P energy: -56.306 bonds (distance) P-C4' energy: -60.977 flat angles C4'-P-C4' energy: -70.495 flat angles P-C4'-P energy: -43.732 tors. eta vs tors. theta energy: -87.522 Dist. restrs. and SS energy: 2.372 (S_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: 50 Temperature: 1.100000 Total energy: -953.879964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.879964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.595804 (E_RNA) where: Base-Base interactions energy: -661.269 where: short stacking energy: -289.374 Base-Backbone interact. energy: 0.708 local terms energy: -294.034532 where: bonds (distance) C4'-P energy: -66.561 bonds (distance) P-C4' energy: -46.811 flat angles C4'-P-C4' energy: -62.885 flat angles P-C4'-P energy: -35.613 tors. eta vs tors. theta energy: -82.165 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: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -881.844371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.844371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.338446 (E_RNA) where: Base-Base interactions energy: -604.728 where: short stacking energy: -259.406 Base-Backbone interact. energy: -1.087 local terms energy: -280.523770 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -57.620 flat angles C4'-P-C4' energy: -54.923 flat angles P-C4'-P energy: -44.240 tors. eta vs tors. theta energy: -78.162 Dist. restrs. and SS energy: 4.494 (S_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: 50 Temperature: 1.200000 Total energy: -880.081609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.081609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.515283 (E_RNA) where: Base-Base interactions energy: -606.150 where: short stacking energy: -242.777 Base-Backbone interact. energy: -1.999 local terms energy: -272.366269 where: bonds (distance) C4'-P energy: -47.648 bonds (distance) P-C4' energy: -61.197 flat angles C4'-P-C4' energy: -56.433 flat angles P-C4'-P energy: -41.942 tors. eta vs tors. theta energy: -65.147 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: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -849.816981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.816981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.583460 (E_RNA) where: Base-Base interactions energy: -585.405 where: short stacking energy: -256.914 Base-Backbone interact. energy: 0.155 local terms energy: -266.333331 where: bonds (distance) C4'-P energy: -59.897 bonds (distance) P-C4' energy: -49.902 flat angles C4'-P-C4' energy: -55.353 flat angles P-C4'-P energy: -34.878 tors. eta vs tors. theta energy: -66.304 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: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -727.842986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.842986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.299030 (E_RNA) where: Base-Base interactions energy: -486.126 where: short stacking energy: -204.423 Base-Backbone interact. energy: -1.121 local terms energy: -244.051224 where: bonds (distance) C4'-P energy: -52.342 bonds (distance) P-C4' energy: -53.013 flat angles C4'-P-C4' energy: -57.557 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -58.789 Dist. restrs. and SS energy: 3.456 (S_DIST_RNA) chem. 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: -714.182727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.182727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.772446 (E_RNA) where: Base-Base interactions energy: -494.965 where: short stacking energy: -174.736 Base-Backbone interact. energy: -0.885 local terms energy: -230.923063 where: bonds (distance) C4'-P energy: -48.283 bonds (distance) P-C4' energy: -59.307 flat angles C4'-P-C4' energy: -59.251 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -34.130 Dist. restrs. and SS energy: 12.590 (S_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: 51 Temperature: 0.900000 Total energy: -1149.532453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.532453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.923510 (E_RNA) where: Base-Base interactions energy: -820.570 where: short stacking energy: -333.051 Base-Backbone interact. energy: -1.500 local terms energy: -333.853411 where: bonds (distance) C4'-P energy: -63.105 bonds (distance) P-C4' energy: -66.821 flat angles C4'-P-C4' energy: -64.016 flat angles P-C4'-P energy: -46.657 tors. eta vs tors. theta energy: -93.254 Dist. restrs. and SS energy: 6.391 (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: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1055.399788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.399788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.771905 (E_RNA) where: Base-Base interactions energy: -719.376 where: short stacking energy: -324.367 Base-Backbone interact. energy: -0.633 local terms energy: -335.762497 where: bonds (distance) C4'-P energy: -69.194 bonds (distance) P-C4' energy: -54.899 flat angles C4'-P-C4' energy: -70.484 flat angles P-C4'-P energy: -43.848 tors. eta vs tors. theta energy: -97.337 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: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1041.067342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.067342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.889821 (E_RNA) where: Base-Base interactions energy: -695.817 where: short stacking energy: -297.507 Base-Backbone interact. energy: -1.366 local terms energy: -345.706404 where: bonds (distance) C4'-P energy: -68.865 bonds (distance) P-C4' energy: -65.614 flat angles C4'-P-C4' energy: -72.552 flat angles P-C4'-P energy: -47.421 tors. eta vs tors. theta energy: -91.254 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: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -975.379898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.379898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.066110 (E_RNA) where: Base-Base interactions energy: -658.915 where: short stacking energy: -301.063 Base-Backbone interact. energy: -1.002 local terms energy: -317.149504 where: bonds (distance) C4'-P energy: -62.700 bonds (distance) P-C4' energy: -65.246 flat angles C4'-P-C4' energy: -60.880 flat angles P-C4'-P energy: -46.572 tors. eta vs tors. theta energy: -81.752 Dist. restrs. and SS energy: 1.686 (S_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: 51 Temperature: 1.100000 Total energy: -959.472633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.472633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.972707 (E_RNA) where: Base-Base interactions energy: -661.104 where: short stacking energy: -267.721 Base-Backbone interact. energy: -0.776 local terms energy: -298.092960 where: bonds (distance) C4'-P energy: -57.872 bonds (distance) P-C4' energy: -59.001 flat angles C4'-P-C4' energy: -62.074 flat angles P-C4'-P energy: -53.087 tors. eta vs tors. theta energy: -66.059 Dist. restrs. and SS energy: 0.500 (S_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: 51 Temperature: 1.150000 Total energy: -919.790423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.790423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.948212 (E_RNA) where: Base-Base interactions energy: -633.639 where: short stacking energy: -273.836 Base-Backbone interact. energy: -0.553 local terms energy: -285.756616 where: bonds (distance) C4'-P energy: -56.308 bonds (distance) P-C4' energy: -53.595 flat angles C4'-P-C4' energy: -69.638 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -72.834 Dist. restrs. and SS energy: 0.158 (S_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: 51 Temperature: 1.200000 Total energy: -887.783247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.783247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.471172 (E_RNA) where: Base-Base interactions energy: -599.858 where: short stacking energy: -251.175 Base-Backbone interact. energy: -0.354 local terms energy: -293.259652 where: bonds (distance) C4'-P energy: -55.608 bonds (distance) P-C4' energy: -64.123 flat angles C4'-P-C4' energy: -60.257 flat angles P-C4'-P energy: -42.109 tors. eta vs tors. theta energy: -71.162 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: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -861.628360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.628360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.943990 (E_RNA) where: Base-Base interactions energy: -607.473 where: short stacking energy: -260.481 Base-Backbone interact. energy: -1.312 local terms energy: -255.158465 where: bonds (distance) C4'-P energy: -43.463 bonds (distance) P-C4' energy: -51.778 flat angles C4'-P-C4' energy: -58.054 flat angles P-C4'-P energy: -39.895 tors. eta vs tors. theta energy: -61.969 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -751.472287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.472287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.332188 (E_RNA) where: Base-Base interactions energy: -498.164 where: short stacking energy: -206.361 Base-Backbone interact. energy: -2.266 local terms energy: -253.901965 where: bonds (distance) C4'-P energy: -52.149 bonds (distance) P-C4' energy: -57.213 flat angles C4'-P-C4' energy: -61.400 flat angles P-C4'-P energy: -38.805 tors. eta vs tors. theta energy: -44.335 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. 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: -715.423106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.423106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.553171 (E_RNA) where: Base-Base interactions energy: -504.643 where: short stacking energy: -191.101 Base-Backbone interact. energy: -0.204 local terms energy: -223.706620 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -43.627 flat angles C4'-P-C4' energy: -64.626 flat angles P-C4'-P energy: -39.427 tors. eta vs tors. theta energy: -33.494 Dist. restrs. and SS energy: 13.130 (S_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: 52 Temperature: 0.900000 Total energy: -1141.237777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.237777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.660988 (E_RNA) where: Base-Base interactions energy: -801.335 where: short stacking energy: -328.330 Base-Backbone interact. energy: -1.111 local terms energy: -345.215108 where: bonds (distance) C4'-P energy: -68.483 bonds (distance) P-C4' energy: -71.780 flat angles C4'-P-C4' energy: -64.208 flat angles P-C4'-P energy: -51.487 tors. eta vs tors. theta energy: -89.256 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: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1064.512836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.512836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.948286 (E_RNA) where: Base-Base interactions energy: -714.965 where: short stacking energy: -313.354 Base-Backbone interact. energy: 2.742 local terms energy: -352.725223 where: bonds (distance) C4'-P energy: -71.547 bonds (distance) P-C4' energy: -63.060 flat angles C4'-P-C4' energy: -80.992 flat angles P-C4'-P energy: -52.981 tors. eta vs tors. theta energy: -84.145 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: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1035.951264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.951264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.900113 (E_RNA) where: Base-Base interactions energy: -699.811 where: short stacking energy: -304.423 Base-Backbone interact. energy: -0.433 local terms energy: -337.656642 where: bonds (distance) C4'-P energy: -63.308 bonds (distance) P-C4' energy: -64.588 flat angles C4'-P-C4' energy: -70.879 flat angles P-C4'-P energy: -44.886 tors. eta vs tors. theta energy: -93.995 Dist. restrs. and SS energy: 1.949 (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: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -996.990045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.990045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.967478 (E_RNA) where: Base-Base interactions energy: -694.924 where: short stacking energy: -282.502 Base-Backbone interact. energy: -1.250 local terms energy: -302.792903 where: bonds (distance) C4'-P energy: -64.844 bonds (distance) P-C4' energy: -49.481 flat angles C4'-P-C4' energy: -60.902 flat angles P-C4'-P energy: -39.941 tors. eta vs tors. theta energy: -87.624 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: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -976.208802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.208802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.447251 (E_RNA) where: Base-Base interactions energy: -696.041 where: short stacking energy: -288.636 Base-Backbone interact. energy: -0.042 local terms energy: -280.364006 where: bonds (distance) C4'-P energy: -54.943 bonds (distance) P-C4' energy: -45.585 flat angles C4'-P-C4' energy: -63.760 flat angles P-C4'-P energy: -46.632 tors. eta vs tors. theta energy: -69.444 Dist. restrs. and SS energy: 0.238 (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: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -903.967575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.967575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.593550 (E_RNA) where: Base-Base interactions energy: -620.595 where: short stacking energy: -256.786 Base-Backbone interact. energy: 0.193 local terms energy: -284.191741 where: bonds (distance) C4'-P energy: -60.225 bonds (distance) P-C4' energy: -54.650 flat angles C4'-P-C4' energy: -57.323 flat angles P-C4'-P energy: -40.652 tors. eta vs tors. theta energy: -71.342 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: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -908.182958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.182958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.218137 (E_RNA) where: Base-Base interactions energy: -620.177 where: short stacking energy: -263.372 Base-Backbone interact. energy: -1.413 local terms energy: -293.627870 where: bonds (distance) C4'-P energy: -55.313 bonds (distance) P-C4' energy: -58.907 flat angles C4'-P-C4' energy: -60.680 flat angles P-C4'-P energy: -43.506 tors. eta vs tors. theta energy: -75.220 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: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -862.584035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.584035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.168280 (E_RNA) where: Base-Base interactions energy: -575.781 where: short stacking energy: -249.118 Base-Backbone interact. energy: -0.603 local terms energy: -287.783606 where: bonds (distance) C4'-P energy: -49.140 bonds (distance) P-C4' energy: -57.574 flat angles C4'-P-C4' energy: -67.556 flat angles P-C4'-P energy: -45.653 tors. eta vs tors. theta energy: -67.860 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: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -727.398564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.398564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.175024 (E_RNA) where: Base-Base interactions energy: -493.218 where: short stacking energy: -192.973 Base-Backbone interact. energy: -1.742 local terms energy: -251.215923 where: bonds (distance) C4'-P energy: -57.795 bonds (distance) P-C4' energy: -57.829 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -43.596 tors. eta vs tors. theta energy: -43.304 Dist. restrs. and SS energy: 18.776 (S_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: 52 Temperature: 1.350000 Total energy: -713.726556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.726556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.733516 (E_RNA) where: Base-Base interactions energy: -485.334 where: short stacking energy: -196.417 Base-Backbone interact. energy: -0.656 local terms energy: -230.743852 where: bonds (distance) C4'-P energy: -52.736 bonds (distance) P-C4' energy: -40.783 flat angles C4'-P-C4' energy: -52.755 flat angles P-C4'-P energy: -36.145 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 3.007 (S_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: 53 Temperature: 0.900000 Total energy: -1149.506582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.506582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.783110 (E_RNA) where: Base-Base interactions energy: -811.905 where: short stacking energy: -323.794 Base-Backbone interact. energy: -2.886 local terms energy: -340.991444 where: bonds (distance) C4'-P energy: -64.583 bonds (distance) P-C4' energy: -65.649 flat angles C4'-P-C4' energy: -72.186 flat angles P-C4'-P energy: -44.225 tors. eta vs tors. theta energy: -94.349 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: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1088.981010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.981010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.727309 (E_RNA) where: Base-Base interactions energy: -755.586 where: short stacking energy: -320.324 Base-Backbone interact. energy: -0.928 local terms energy: -334.213004 where: bonds (distance) C4'-P energy: -62.656 bonds (distance) P-C4' energy: -62.483 flat angles C4'-P-C4' energy: -74.389 flat angles P-C4'-P energy: -45.123 tors. eta vs tors. theta energy: -89.563 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: 3, replica: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1037.459916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.459916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.654167 (E_RNA) where: Base-Base interactions energy: -709.527 where: short stacking energy: -296.207 Base-Backbone interact. energy: -0.177 local terms energy: -327.949969 where: bonds (distance) C4'-P energy: -56.013 bonds (distance) P-C4' energy: -64.548 flat angles C4'-P-C4' energy: -68.089 flat angles P-C4'-P energy: -47.083 tors. eta vs tors. theta energy: -92.217 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1031.845330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.845330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.642861 (E_RNA) where: Base-Base interactions energy: -706.296 where: short stacking energy: -299.277 Base-Backbone interact. energy: -0.738 local terms energy: -326.609220 where: bonds (distance) C4'-P energy: -62.635 bonds (distance) P-C4' energy: -67.319 flat angles C4'-P-C4' energy: -62.295 flat angles P-C4'-P energy: -52.239 tors. eta vs tors. theta energy: -82.121 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: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -952.525244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.525244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.643497 (E_RNA) where: Base-Base interactions energy: -652.860 where: short stacking energy: -277.254 Base-Backbone interact. energy: -2.387 local terms energy: -297.396033 where: bonds (distance) C4'-P energy: -57.240 bonds (distance) P-C4' energy: -51.638 flat angles C4'-P-C4' energy: -64.777 flat angles P-C4'-P energy: -43.789 tors. eta vs tors. theta energy: -79.952 Dist. restrs. and SS energy: 0.118 (S_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: -955.617528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.617528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.227738 (E_RNA) where: Base-Base interactions energy: -645.846 where: short stacking energy: -277.869 Base-Backbone interact. energy: 0.328 local terms energy: -310.710060 where: bonds (distance) C4'-P energy: -58.126 bonds (distance) P-C4' energy: -52.729 flat angles C4'-P-C4' energy: -66.453 flat angles P-C4'-P energy: -51.910 tors. eta vs tors. theta energy: -81.492 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: 7, replica: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -892.087639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.087639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.249748 (E_RNA) where: Base-Base interactions energy: -610.772 where: short stacking energy: -269.557 Base-Backbone interact. energy: -1.122 local terms energy: -284.354920 where: bonds (distance) C4'-P energy: -48.391 bonds (distance) P-C4' energy: -65.492 flat angles C4'-P-C4' energy: -70.067 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -73.109 Dist. restrs. and SS energy: 4.162 (S_DIST_RNA) chem. 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: -827.729803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.729803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.013632 (E_RNA) where: Base-Base interactions energy: -575.164 where: short stacking energy: -233.358 Base-Backbone interact. energy: -0.123 local terms energy: -252.726997 where: bonds (distance) C4'-P energy: -48.629 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -62.246 flat angles P-C4'-P energy: -42.481 tors. eta vs tors. theta energy: -55.922 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -741.595714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.595714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.427306 (E_RNA) where: Base-Base interactions energy: -490.701 where: short stacking energy: -197.718 Base-Backbone interact. energy: -2.585 local terms energy: -261.141431 where: bonds (distance) C4'-P energy: -51.450 bonds (distance) P-C4' energy: -58.126 flat angles C4'-P-C4' energy: -60.811 flat angles P-C4'-P energy: -43.070 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 12.832 (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: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -708.374748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.374748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.306212 (E_RNA) where: Base-Base interactions energy: -475.754 where: short stacking energy: -203.130 Base-Backbone interact. energy: 2.443 local terms energy: -240.994835 where: bonds (distance) C4'-P energy: -45.595 bonds (distance) P-C4' energy: -59.033 flat angles C4'-P-C4' energy: -53.038 flat angles P-C4'-P energy: -38.884 tors. eta vs tors. theta energy: -44.445 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: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1153.627149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.627149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.675778 (E_RNA) where: Base-Base interactions energy: -829.387 where: short stacking energy: -316.317 Base-Backbone interact. energy: 0.688 local terms energy: -330.976979 where: bonds (distance) C4'-P energy: -61.018 bonds (distance) P-C4' energy: -62.605 flat angles C4'-P-C4' energy: -72.420 flat angles P-C4'-P energy: -45.716 tors. eta vs tors. theta energy: -89.219 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: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1080.518749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.518749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.728219 (E_RNA) where: Base-Base interactions energy: -747.366 where: short stacking energy: -315.530 Base-Backbone interact. energy: -0.486 local terms energy: -333.875492 where: bonds (distance) C4'-P energy: -58.283 bonds (distance) P-C4' energy: -64.257 flat angles C4'-P-C4' energy: -72.459 flat angles P-C4'-P energy: -46.963 tors. eta vs tors. theta energy: -91.913 Dist. restrs. and SS energy: 1.209 (S_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: 54 Temperature: 1.000000 Total energy: -1055.418076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.418076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.738661 (E_RNA) where: Base-Base interactions energy: -712.089 where: short stacking energy: -316.615 Base-Backbone interact. energy: -1.078 local terms energy: -342.571664 where: bonds (distance) C4'-P energy: -59.776 bonds (distance) P-C4' energy: -60.831 flat angles C4'-P-C4' energy: -77.799 flat angles P-C4'-P energy: -52.067 tors. eta vs tors. theta energy: -92.098 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: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1003.952110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.952110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.845270 (E_RNA) where: Base-Base interactions energy: -692.614 where: short stacking energy: -288.395 Base-Backbone interact. energy: -0.760 local terms energy: -312.471917 where: bonds (distance) C4'-P energy: -51.603 bonds (distance) P-C4' energy: -50.195 flat angles C4'-P-C4' energy: -71.529 flat angles P-C4'-P energy: -50.713 tors. eta vs tors. theta energy: -88.432 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: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -941.646595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.646595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.988823 (E_RNA) where: Base-Base interactions energy: -636.860 where: short stacking energy: -291.259 Base-Backbone interact. energy: 1.295 local terms energy: -306.422989 where: bonds (distance) C4'-P energy: -59.656 bonds (distance) P-C4' energy: -56.468 flat angles C4'-P-C4' energy: -59.968 flat angles P-C4'-P energy: -45.434 tors. eta vs tors. theta energy: -84.897 Dist. restrs. and SS energy: 0.342 (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: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -919.131245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.131245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.675427 (E_RNA) where: Base-Base interactions energy: -603.237 where: short stacking energy: -267.897 Base-Backbone interact. energy: -0.938 local terms energy: -315.500224 where: bonds (distance) C4'-P energy: -64.947 bonds (distance) P-C4' energy: -57.967 flat angles C4'-P-C4' energy: -72.377 flat angles P-C4'-P energy: -43.225 tors. eta vs tors. theta energy: -76.984 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: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -885.569957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.569957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.996493 (E_RNA) where: Base-Base interactions energy: -597.404 where: short stacking energy: -256.461 Base-Backbone interact. energy: -2.000 local terms energy: -290.593132 where: bonds (distance) C4'-P energy: -60.596 bonds (distance) P-C4' energy: -65.107 flat angles C4'-P-C4' energy: -53.728 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -75.480 Dist. restrs. and SS energy: 4.427 (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: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -869.846071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.846071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.114233 (E_RNA) where: Base-Base interactions energy: -601.514 where: short stacking energy: -246.029 Base-Backbone interact. energy: -2.503 local terms energy: -267.097563 where: bonds (distance) C4'-P energy: -56.189 bonds (distance) P-C4' energy: -50.153 flat angles C4'-P-C4' energy: -64.515 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -64.972 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: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -753.248053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.248053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.541319 (E_RNA) where: Base-Base interactions energy: -492.161 where: short stacking energy: -215.672 Base-Backbone interact. energy: -1.786 local terms energy: -267.594489 where: bonds (distance) C4'-P energy: -56.431 bonds (distance) P-C4' energy: -55.944 flat angles C4'-P-C4' energy: -59.791 flat angles P-C4'-P energy: -35.724 tors. eta vs tors. theta energy: -59.705 Dist. restrs. and SS energy: 8.293 (S_DIST_RNA) chem. 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: -692.724791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.724791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.327320 (E_RNA) where: Base-Base interactions energy: -483.353 where: short stacking energy: -189.985 Base-Backbone interact. energy: 1.704 local terms energy: -224.678571 where: bonds (distance) C4'-P energy: -47.109 bonds (distance) P-C4' energy: -53.319 flat angles C4'-P-C4' energy: -52.122 flat angles P-C4'-P energy: -37.812 tors. eta vs tors. theta energy: -34.316 Dist. restrs. and SS energy: 13.603 (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: 55 Temperature: 0.900000 Total energy: -1180.301307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.301307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.818170 (E_RNA) where: Base-Base interactions energy: -843.713 where: short stacking energy: -320.063 Base-Backbone interact. energy: -1.669 local terms energy: -340.436168 where: bonds (distance) C4'-P energy: -66.399 bonds (distance) P-C4' energy: -60.310 flat angles C4'-P-C4' energy: -79.136 flat angles P-C4'-P energy: -51.222 tors. eta vs tors. theta energy: -83.370 Dist. restrs. and SS energy: 5.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1062.839336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.839336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.374374 (E_RNA) where: Base-Base interactions energy: -720.271 where: short stacking energy: -322.537 Base-Backbone interact. energy: 2.198 local terms energy: -346.301682 where: bonds (distance) C4'-P energy: -59.933 bonds (distance) P-C4' energy: -64.289 flat angles C4'-P-C4' energy: -75.473 flat angles P-C4'-P energy: -51.735 tors. eta vs tors. theta energy: -94.872 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: 3, replica: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1030.083969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.083969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.292190 (E_RNA) where: Base-Base interactions energy: -693.350 where: short stacking energy: -286.831 Base-Backbone interact. energy: 0.993 local terms energy: -337.935695 where: bonds (distance) C4'-P energy: -62.016 bonds (distance) P-C4' energy: -67.529 flat angles C4'-P-C4' energy: -75.837 flat angles P-C4'-P energy: -48.787 tors. eta vs tors. theta energy: -83.767 Dist. restrs. and SS energy: 0.208 (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: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1026.848112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.848112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.563761 (E_RNA) where: Base-Base interactions energy: -706.811 where: short stacking energy: -304.457 Base-Backbone interact. energy: -0.343 local terms energy: -321.409825 where: bonds (distance) C4'-P energy: -56.663 bonds (distance) P-C4' energy: -58.958 flat angles C4'-P-C4' energy: -71.492 flat angles P-C4'-P energy: -48.259 tors. eta vs tors. theta energy: -86.038 Dist. restrs. and SS energy: 1.716 (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: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -905.130033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.130033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.464752 (E_RNA) where: Base-Base interactions energy: -611.314 where: short stacking energy: -261.822 Base-Backbone interact. energy: 0.698 local terms energy: -294.848256 where: bonds (distance) C4'-P energy: -51.176 bonds (distance) P-C4' energy: -63.447 flat angles C4'-P-C4' energy: -65.719 flat angles P-C4'-P energy: -46.725 tors. eta vs tors. theta energy: -67.780 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: 55 Temperature: 1.150000 Total energy: -926.017031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.017031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.757003 (E_RNA) where: Base-Base interactions energy: -634.959 where: short stacking energy: -260.963 Base-Backbone interact. energy: -3.039 local terms energy: -288.758998 where: bonds (distance) C4'-P energy: -59.022 bonds (distance) P-C4' energy: -55.186 flat angles C4'-P-C4' energy: -60.936 flat angles P-C4'-P energy: -47.061 tors. eta vs tors. theta energy: -66.554 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: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -893.397424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.397424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.676230 (E_RNA) where: Base-Base interactions energy: -624.643 where: short stacking energy: -280.981 Base-Backbone interact. energy: -0.863 local terms energy: -273.170834 where: bonds (distance) C4'-P energy: -48.026 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -58.936 flat angles P-C4'-P energy: -37.628 tors. eta vs tors. theta energy: -79.415 Dist. restrs. and SS energy: 5.279 (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: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -853.130936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.130936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.189382 (E_RNA) where: Base-Base interactions energy: -586.467 where: short stacking energy: -241.602 Base-Backbone interact. energy: -0.380 local terms energy: -272.342135 where: bonds (distance) C4'-P energy: -60.847 bonds (distance) P-C4' energy: -58.212 flat angles C4'-P-C4' energy: -52.282 flat angles P-C4'-P energy: -39.119 tors. eta vs tors. theta energy: -61.883 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: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -721.047169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.047169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.308037 (E_RNA) where: Base-Base interactions energy: -469.273 where: short stacking energy: -200.956 Base-Backbone interact. energy: -0.397 local terms energy: -257.638797 where: bonds (distance) C4'-P energy: -57.810 bonds (distance) P-C4' energy: -65.563 flat angles C4'-P-C4' energy: -49.762 flat angles P-C4'-P energy: -37.785 tors. eta vs tors. theta energy: -46.720 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: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -695.841542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.841542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.283831 (E_RNA) where: Base-Base interactions energy: -466.003 where: short stacking energy: -202.600 Base-Backbone interact. energy: 0.138 local terms energy: -240.419045 where: bonds (distance) C4'-P energy: -54.905 bonds (distance) P-C4' energy: -59.332 flat angles C4'-P-C4' energy: -52.719 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -41.502 Dist. restrs. and SS energy: 10.442 (S_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: 56 Temperature: 0.900000 Total energy: -1160.328064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.328064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.665558 (E_RNA) where: Base-Base interactions energy: -823.485 where: short stacking energy: -305.467 Base-Backbone interact. energy: -0.719 local terms energy: -342.462212 where: bonds (distance) C4'-P energy: -66.570 bonds (distance) P-C4' energy: -66.806 flat angles C4'-P-C4' energy: -74.772 flat angles P-C4'-P energy: -49.717 tors. eta vs tors. theta energy: -84.597 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: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1033.911130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.911130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.527151 (E_RNA) where: Base-Base interactions energy: -701.825 where: short stacking energy: -298.992 Base-Backbone interact. energy: -0.969 local terms energy: -332.732236 where: bonds (distance) C4'-P energy: -63.608 bonds (distance) P-C4' energy: -63.546 flat angles C4'-P-C4' energy: -71.541 flat angles P-C4'-P energy: -47.945 tors. eta vs tors. theta energy: -86.093 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1019.377140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.377140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.848950 (E_RNA) where: Base-Base interactions energy: -694.484 where: short stacking energy: -297.389 Base-Backbone interact. energy: 0.534 local terms energy: -326.898170 where: bonds (distance) C4'-P energy: -62.265 bonds (distance) P-C4' energy: -60.229 flat angles C4'-P-C4' energy: -67.642 flat angles P-C4'-P energy: -47.777 tors. eta vs tors. theta energy: -88.985 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: 4, replica: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1036.046164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.046164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.503512 (E_RNA) where: Base-Base interactions energy: -705.695 where: short stacking energy: -298.972 Base-Backbone interact. energy: -0.425 local terms energy: -330.384159 where: bonds (distance) C4'-P energy: -57.947 bonds (distance) P-C4' energy: -59.703 flat angles C4'-P-C4' energy: -70.958 flat angles P-C4'-P energy: -56.978 tors. eta vs tors. theta energy: -84.798 Dist. restrs. and SS energy: 0.457 (S_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: 56 Temperature: 1.100000 Total energy: -931.788498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.788498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.157781 (E_RNA) where: Base-Base interactions energy: -633.951 where: short stacking energy: -266.619 Base-Backbone interact. energy: 0.911 local terms energy: -299.116885 where: bonds (distance) C4'-P energy: -55.795 bonds (distance) P-C4' energy: -66.563 flat angles C4'-P-C4' energy: -60.494 flat angles P-C4'-P energy: -42.948 tors. eta vs tors. theta energy: -73.317 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -888.326293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.326293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.776545 (E_RNA) where: Base-Base interactions energy: -589.846 where: short stacking energy: -249.421 Base-Backbone interact. energy: -0.510 local terms energy: -298.420576 where: bonds (distance) C4'-P energy: -64.863 bonds (distance) P-C4' energy: -52.939 flat angles C4'-P-C4' energy: -64.787 flat angles P-C4'-P energy: -48.012 tors. eta vs tors. theta energy: -67.819 Dist. restrs. and SS energy: 0.450 (S_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: 56 Temperature: 1.200000 Total energy: -895.134824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.134824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.187782 (E_RNA) where: Base-Base interactions energy: -612.567 where: short stacking energy: -262.760 Base-Backbone interact. energy: 1.987 local terms energy: -286.607613 where: bonds (distance) C4'-P energy: -54.136 bonds (distance) P-C4' energy: -50.536 flat angles C4'-P-C4' energy: -60.680 flat angles P-C4'-P energy: -47.316 tors. eta vs tors. theta energy: -73.940 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: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -869.192678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.192678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.581301 (E_RNA) where: Base-Base interactions energy: -591.671 where: short stacking energy: -249.616 Base-Backbone interact. energy: -1.231 local terms energy: -281.679032 where: bonds (distance) C4'-P energy: -52.648 bonds (distance) P-C4' energy: -51.276 flat angles C4'-P-C4' energy: -63.199 flat angles P-C4'-P energy: -38.123 tors. eta vs tors. theta energy: -76.433 Dist. restrs. and SS energy: 5.389 (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: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -746.326138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.326138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.372598 (E_RNA) where: Base-Base interactions energy: -503.500 where: short stacking energy: -208.759 Base-Backbone interact. energy: -2.457 local terms energy: -245.415749 where: bonds (distance) C4'-P energy: -49.712 bonds (distance) P-C4' energy: -56.486 flat angles C4'-P-C4' energy: -55.965 flat angles P-C4'-P energy: -37.254 tors. eta vs tors. theta energy: -45.999 Dist. restrs. and SS energy: 5.046 (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: 56 Temperature: 1.350000 Total energy: -699.307674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.307674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.187677 (E_RNA) where: Base-Base interactions energy: -477.329 where: short stacking energy: -189.183 Base-Backbone interact. energy: -0.472 local terms energy: -238.387579 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -59.483 flat angles C4'-P-C4' energy: -62.697 flat angles P-C4'-P energy: -36.689 tors. eta vs tors. theta energy: -42.423 Dist. restrs. and SS energy: 16.880 (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: 57 Temperature: 0.900000 Total energy: -1171.804397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.804397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.442803 (E_RNA) where: Base-Base interactions energy: -848.964 where: short stacking energy: -325.259 Base-Backbone interact. energy: -2.375 local terms energy: -326.104641 where: bonds (distance) C4'-P energy: -67.779 bonds (distance) P-C4' energy: -55.395 flat angles C4'-P-C4' energy: -66.685 flat angles P-C4'-P energy: -50.729 tors. eta vs tors. theta energy: -85.517 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: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1077.306772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.306772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.529268 (E_RNA) where: Base-Base interactions energy: -739.333 where: short stacking energy: -328.813 Base-Backbone interact. energy: -0.741 local terms energy: -338.455119 where: bonds (distance) C4'-P energy: -54.566 bonds (distance) P-C4' energy: -64.636 flat angles C4'-P-C4' energy: -70.654 flat angles P-C4'-P energy: -52.627 tors. eta vs tors. theta energy: -95.973 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: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1014.048903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.048903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.161630 (E_RNA) where: Base-Base interactions energy: -695.752 where: short stacking energy: -288.073 Base-Backbone interact. energy: 0.984 local terms energy: -321.392920 where: bonds (distance) C4'-P energy: -52.161 bonds (distance) P-C4' energy: -60.902 flat angles C4'-P-C4' energy: -78.779 flat angles P-C4'-P energy: -43.715 tors. eta vs tors. theta energy: -85.836 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: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1005.548748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.548748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.825379 (E_RNA) where: Base-Base interactions energy: -696.259 where: short stacking energy: -301.219 Base-Backbone interact. energy: -0.224 local terms energy: -309.342458 where: bonds (distance) C4'-P energy: -54.801 bonds (distance) P-C4' energy: -65.549 flat angles C4'-P-C4' energy: -65.591 flat angles P-C4'-P energy: -36.529 tors. eta vs tors. theta energy: -86.872 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: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -936.402457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.402457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.096000 (E_RNA) where: Base-Base interactions energy: -632.139 where: short stacking energy: -278.137 Base-Backbone interact. energy: -1.261 local terms energy: -303.695915 where: bonds (distance) C4'-P energy: -56.601 bonds (distance) P-C4' energy: -48.711 flat angles C4'-P-C4' energy: -63.436 flat angles P-C4'-P energy: -49.716 tors. eta vs tors. theta energy: -85.231 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: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -923.514667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.514667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.916063 (E_RNA) where: Base-Base interactions energy: -625.659 where: short stacking energy: -270.506 Base-Backbone interact. energy: -1.255 local terms energy: -299.001640 where: bonds (distance) C4'-P energy: -59.981 bonds (distance) P-C4' energy: -51.461 flat angles C4'-P-C4' energy: -61.403 flat angles P-C4'-P energy: -38.922 tors. eta vs tors. theta energy: -87.235 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: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -879.282483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.282483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.724414 (E_RNA) where: Base-Base interactions energy: -607.872 where: short stacking energy: -252.811 Base-Backbone interact. energy: -0.781 local terms energy: -271.071613 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -53.759 flat angles C4'-P-C4' energy: -61.713 flat angles P-C4'-P energy: -40.260 tors. eta vs tors. theta energy: -71.697 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: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -850.367654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.367654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.330057 (E_RNA) where: Base-Base interactions energy: -577.819 where: short stacking energy: -235.990 Base-Backbone interact. energy: -0.470 local terms energy: -276.040976 where: bonds (distance) C4'-P energy: -57.606 bonds (distance) P-C4' energy: -54.142 flat angles C4'-P-C4' energy: -65.804 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -65.712 Dist. restrs. and SS energy: 3.962 (S_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: 57 Temperature: 1.300000 Total energy: -752.978859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.978859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.541069 (E_RNA) where: Base-Base interactions energy: -518.996 where: short stacking energy: -231.070 Base-Backbone interact. energy: -0.409 local terms energy: -237.136067 where: bonds (distance) C4'-P energy: -45.955 bonds (distance) P-C4' energy: -57.449 flat angles C4'-P-C4' energy: -47.033 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -54.637 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. 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: -660.072476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.072476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.684975 (E_RNA) where: Base-Base interactions energy: -470.964 where: short stacking energy: -194.140 Base-Backbone interact. energy: 0.001 local terms energy: -200.722073 where: bonds (distance) C4'-P energy: -48.826 bonds (distance) P-C4' energy: -49.621 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -37.306 Dist. restrs. and SS energy: 11.612 (S_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: 58 Temperature: 0.900000 Total energy: -1164.083048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.083048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.296141 (E_RNA) where: Base-Base interactions energy: -828.342 where: short stacking energy: -314.644 Base-Backbone interact. energy: 0.651 local terms energy: -341.605797 where: bonds (distance) C4'-P energy: -66.481 bonds (distance) P-C4' energy: -74.170 flat angles C4'-P-C4' energy: -73.980 flat angles P-C4'-P energy: -39.645 tors. eta vs tors. theta energy: -87.329 Dist. restrs. and SS energy: 5.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1063.554848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.554848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.774056 (E_RNA) where: Base-Base interactions energy: -720.187 where: short stacking energy: -308.326 Base-Backbone interact. energy: 2.618 local terms energy: -348.205072 where: bonds (distance) C4'-P energy: -64.810 bonds (distance) P-C4' energy: -65.893 flat angles C4'-P-C4' energy: -73.157 flat angles P-C4'-P energy: -51.972 tors. eta vs tors. theta energy: -92.373 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: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1059.480168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.480168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.975391 (E_RNA) where: Base-Base interactions energy: -726.385 where: short stacking energy: -317.481 Base-Backbone interact. energy: -0.580 local terms energy: -333.010349 where: bonds (distance) C4'-P energy: -54.858 bonds (distance) P-C4' energy: -58.486 flat angles C4'-P-C4' energy: -76.777 flat angles P-C4'-P energy: -46.686 tors. eta vs tors. theta energy: -96.203 Dist. restrs. and SS energy: 0.495 (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: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1006.893517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.893517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.367716 (E_RNA) where: Base-Base interactions energy: -692.203 where: short stacking energy: -296.843 Base-Backbone interact. energy: -0.468 local terms energy: -315.696674 where: bonds (distance) C4'-P energy: -57.439 bonds (distance) P-C4' energy: -66.257 flat angles C4'-P-C4' energy: -73.288 flat angles P-C4'-P energy: -38.099 tors. eta vs tors. theta energy: -80.614 Dist. restrs. and SS energy: 1.474 (S_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: 58 Temperature: 1.100000 Total energy: -997.561420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.561420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.993318 (E_RNA) where: Base-Base interactions energy: -679.869 where: short stacking energy: -293.292 Base-Backbone interact. energy: 0.484 local terms energy: -318.608513 where: bonds (distance) C4'-P energy: -62.266 bonds (distance) P-C4' energy: -60.225 flat angles C4'-P-C4' energy: -66.565 flat angles P-C4'-P energy: -44.755 tors. eta vs tors. theta energy: -84.797 Dist. restrs. and SS energy: 0.432 (S_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: 58 Temperature: 1.150000 Total energy: -932.480528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.480528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.634334 (E_RNA) where: Base-Base interactions energy: -644.858 where: short stacking energy: -273.956 Base-Backbone interact. energy: -0.717 local terms energy: -289.059128 where: bonds (distance) C4'-P energy: -50.519 bonds (distance) P-C4' energy: -57.873 flat angles C4'-P-C4' energy: -61.676 flat angles P-C4'-P energy: -40.619 tors. eta vs tors. theta energy: -78.371 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: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -876.594564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.594564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.358443 (E_RNA) where: Base-Base interactions energy: -617.434 where: short stacking energy: -273.276 Base-Backbone interact. energy: 1.999 local terms energy: -266.923602 where: bonds (distance) C4'-P energy: -53.838 bonds (distance) P-C4' energy: -51.656 flat angles C4'-P-C4' energy: -57.081 flat angles P-C4'-P energy: -38.291 tors. eta vs tors. theta energy: -66.057 Dist. restrs. and SS energy: 5.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -817.760305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.760305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.835912 (E_RNA) where: Base-Base interactions energy: -554.357 where: short stacking energy: -222.080 Base-Backbone interact. energy: 0.461 local terms energy: -264.939730 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -63.002 flat angles C4'-P-C4' energy: -53.628 flat angles P-C4'-P energy: -43.731 tors. eta vs tors. theta energy: -61.538 Dist. restrs. and SS energy: 1.076 (S_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: 58 Temperature: 1.300000 Total energy: -732.109076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.109076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.927507 (E_RNA) where: Base-Base interactions energy: -493.066 where: short stacking energy: -221.116 Base-Backbone interact. energy: -0.604 local terms energy: -245.258036 where: bonds (distance) C4'-P energy: -50.229 bonds (distance) P-C4' energy: -65.196 flat angles C4'-P-C4' energy: -50.133 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -45.414 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: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -625.142690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.142690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.645691 (E_RNA) where: Base-Base interactions energy: -415.453 where: short stacking energy: -177.581 Base-Backbone interact. energy: -0.914 local terms energy: -217.277978 where: bonds (distance) C4'-P energy: -54.908 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -48.030 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -38.724 Dist. restrs. and SS energy: 8.503 (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: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1177.185766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.185766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.178985 (E_RNA) where: Base-Base interactions energy: -841.782 where: short stacking energy: -320.656 Base-Backbone interact. energy: -0.754 local terms energy: -340.642904 where: bonds (distance) C4'-P energy: -58.322 bonds (distance) P-C4' energy: -67.124 flat angles C4'-P-C4' energy: -72.241 flat angles P-C4'-P energy: -49.576 tors. eta vs tors. theta energy: -93.379 Dist. restrs. and SS energy: 5.993 (S_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: 59 Temperature: 0.950000 Total energy: -1076.292768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.292768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.633612 (E_RNA) where: Base-Base interactions energy: -724.524 where: short stacking energy: -331.003 Base-Backbone interact. energy: -0.531 local terms energy: -351.579158 where: bonds (distance) C4'-P energy: -61.768 bonds (distance) P-C4' energy: -60.911 flat angles C4'-P-C4' energy: -70.428 flat angles P-C4'-P energy: -58.323 tors. eta vs tors. theta energy: -100.149 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: 3, replica: 8 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1022.582819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.582819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.306213 (E_RNA) where: Base-Base interactions energy: -698.907 where: short stacking energy: -302.752 Base-Backbone interact. energy: -0.544 local terms energy: -324.854986 where: bonds (distance) C4'-P energy: -59.705 bonds (distance) P-C4' energy: -63.940 flat angles C4'-P-C4' energy: -71.661 flat angles P-C4'-P energy: -46.495 tors. eta vs tors. theta energy: -83.054 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: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -969.856849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.856849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.182961 (E_RNA) where: Base-Base interactions energy: -663.640 where: short stacking energy: -288.251 Base-Backbone interact. energy: 0.224 local terms energy: -306.766744 where: bonds (distance) C4'-P energy: -57.907 bonds (distance) P-C4' energy: -56.755 flat angles C4'-P-C4' energy: -70.562 flat angles P-C4'-P energy: -42.791 tors. eta vs tors. theta energy: -78.752 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -963.304639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.304639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.154628 (E_RNA) where: Base-Base interactions energy: -666.536 where: short stacking energy: -266.156 Base-Backbone interact. energy: -1.802 local terms energy: -296.817130 where: bonds (distance) C4'-P energy: -60.349 bonds (distance) P-C4' energy: -53.396 flat angles C4'-P-C4' energy: -59.892 flat angles P-C4'-P energy: -46.440 tors. eta vs tors. theta energy: -76.740 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: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -931.335347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.335347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.042957 (E_RNA) where: Base-Base interactions energy: -629.593 where: short stacking energy: -260.192 Base-Backbone interact. energy: -0.226 local terms energy: -304.223920 where: bonds (distance) C4'-P energy: -56.014 bonds (distance) P-C4' energy: -60.142 flat angles C4'-P-C4' energy: -74.162 flat angles P-C4'-P energy: -38.868 tors. eta vs tors. theta energy: -75.037 Dist. restrs. and SS energy: 2.708 (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: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -825.451163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.451163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.828471 (E_RNA) where: Base-Base interactions energy: -558.238 where: short stacking energy: -217.956 Base-Backbone interact. energy: -1.208 local terms energy: -271.382287 where: bonds (distance) C4'-P energy: -52.997 bonds (distance) P-C4' energy: -60.439 flat angles C4'-P-C4' energy: -62.595 flat angles P-C4'-P energy: -43.504 tors. eta vs tors. theta energy: -51.848 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: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -825.702869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.702869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.466855 (E_RNA) where: Base-Base interactions energy: -545.678 where: short stacking energy: -230.873 Base-Backbone interact. energy: -0.591 local terms energy: -282.197234 where: bonds (distance) C4'-P energy: -58.376 bonds (distance) P-C4' energy: -54.275 flat angles C4'-P-C4' energy: -60.251 flat angles P-C4'-P energy: -41.328 tors. eta vs tors. theta energy: -67.969 Dist. restrs. and SS energy: 2.764 (S_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: 59 Temperature: 1.300000 Total energy: -738.182460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.182460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.844186 (E_RNA) where: Base-Base interactions energy: -521.485 where: short stacking energy: -219.536 Base-Backbone interact. energy: 2.332 local terms energy: -227.691658 where: bonds (distance) C4'-P energy: -58.484 bonds (distance) P-C4' energy: -51.543 flat angles C4'-P-C4' energy: -46.611 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -42.496 Dist. restrs. and SS energy: 8.662 (S_DIST_RNA) chem. 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: -660.271406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.271406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.791354 (E_RNA) where: Base-Base interactions energy: -452.204 where: short stacking energy: -189.468 Base-Backbone interact. energy: 0.698 local terms energy: -211.284876 where: bonds (distance) C4'-P energy: -48.209 bonds (distance) P-C4' energy: -45.352 flat angles C4'-P-C4' energy: -58.604 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -31.133 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: 60 Temperature: 0.900000 Total energy: -1144.477073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.477073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.727276 (E_RNA) where: Base-Base interactions energy: -795.545 where: short stacking energy: -315.281 Base-Backbone interact. energy: 0.620 local terms energy: -351.802827 where: bonds (distance) C4'-P energy: -67.910 bonds (distance) P-C4' energy: -65.548 flat angles C4'-P-C4' energy: -76.514 flat angles P-C4'-P energy: -54.774 tors. eta vs tors. theta energy: -87.058 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: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1076.656390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.656390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.050660 (E_RNA) where: Base-Base interactions energy: -738.567 where: short stacking energy: -326.165 Base-Backbone interact. energy: -0.792 local terms energy: -337.691699 where: bonds (distance) C4'-P energy: -50.105 bonds (distance) P-C4' energy: -63.284 flat angles C4'-P-C4' energy: -77.559 flat angles P-C4'-P energy: -48.521 tors. eta vs tors. theta energy: -98.221 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: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1041.942647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.942647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.697230 (E_RNA) where: Base-Base interactions energy: -731.216 where: short stacking energy: -312.323 Base-Backbone interact. energy: -0.329 local terms energy: -312.151849 where: bonds (distance) C4'-P energy: -56.822 bonds (distance) P-C4' energy: -57.645 flat angles C4'-P-C4' energy: -72.908 flat angles P-C4'-P energy: -47.832 tors. eta vs tors. theta energy: -76.945 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: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1014.937574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.937574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.275726 (E_RNA) where: Base-Base interactions energy: -693.505 where: short stacking energy: -284.754 Base-Backbone interact. energy: 2.669 local terms energy: -324.439973 where: bonds (distance) C4'-P energy: -63.109 bonds (distance) P-C4' energy: -62.482 flat angles C4'-P-C4' energy: -69.105 flat angles P-C4'-P energy: -50.543 tors. eta vs tors. theta energy: -79.201 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: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -963.840890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.840890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.155181 (E_RNA) where: Base-Base interactions energy: -664.670 where: short stacking energy: -280.036 Base-Backbone interact. energy: -0.702 local terms energy: -300.782969 where: bonds (distance) C4'-P energy: -51.345 bonds (distance) P-C4' energy: -63.888 flat angles C4'-P-C4' energy: -63.898 flat angles P-C4'-P energy: -44.043 tors. eta vs tors. theta energy: -77.610 Dist. restrs. and SS energy: 2.314 (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: 60 Temperature: 1.150000 Total energy: -924.058701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.058701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.581378 (E_RNA) where: Base-Base interactions energy: -645.064 where: short stacking energy: -284.968 Base-Backbone interact. energy: -0.389 local terms energy: -285.128804 where: bonds (distance) C4'-P energy: -49.219 bonds (distance) P-C4' energy: -50.490 flat angles C4'-P-C4' energy: -79.008 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -70.643 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: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -876.647764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.647764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.660941 (E_RNA) where: Base-Base interactions energy: -620.013 where: short stacking energy: -250.677 Base-Backbone interact. energy: -0.006 local terms energy: -258.641547 where: bonds (distance) C4'-P energy: -53.090 bonds (distance) P-C4' energy: -53.155 flat angles C4'-P-C4' energy: -56.725 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -61.141 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: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -817.211471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.211471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.323557 (E_RNA) where: Base-Base interactions energy: -552.762 where: short stacking energy: -233.691 Base-Backbone interact. energy: 1.212 local terms energy: -266.773518 where: bonds (distance) C4'-P energy: -39.970 bonds (distance) P-C4' energy: -58.723 flat angles C4'-P-C4' energy: -61.497 flat angles P-C4'-P energy: -41.178 tors. eta vs tors. theta energy: -65.406 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: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -744.030795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.030795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.786915 (E_RNA) where: Base-Base interactions energy: -540.554 where: short stacking energy: -231.289 Base-Backbone interact. energy: -0.597 local terms energy: -211.636348 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -47.539 flat angles C4'-P-C4' energy: -48.535 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -61.838 Dist. restrs. and SS energy: 8.756 (S_DIST_RNA) chem. 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: -673.586533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.586533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.596062 (E_RNA) where: Base-Base interactions energy: -457.612 where: short stacking energy: -192.599 Base-Backbone interact. energy: -0.772 local terms energy: -220.211931 where: bonds (distance) C4'-P energy: -55.106 bonds (distance) P-C4' energy: -47.783 flat angles C4'-P-C4' energy: -52.636 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -52.987 Dist. restrs. and SS energy: 5.010 (S_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: 61 Temperature: 0.900000 Total energy: -1135.910722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.910722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.401237 (E_RNA) where: Base-Base interactions energy: -816.957 where: short stacking energy: -307.014 Base-Backbone interact. energy: -0.273 local terms energy: -322.171692 where: bonds (distance) C4'-P energy: -61.753 bonds (distance) P-C4' energy: -65.532 flat angles C4'-P-C4' energy: -72.164 flat angles P-C4'-P energy: -39.163 tors. eta vs tors. theta energy: -83.561 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: 2, replica: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1089.148226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.148226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.672694 (E_RNA) where: Base-Base interactions energy: -750.947 where: short stacking energy: -318.641 Base-Backbone interact. energy: -0.590 local terms energy: -338.135432 where: bonds (distance) C4'-P energy: -55.017 bonds (distance) P-C4' energy: -66.775 flat angles C4'-P-C4' energy: -66.988 flat angles P-C4'-P energy: -52.869 tors. eta vs tors. theta energy: -96.487 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: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1027.146290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.146290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.706149 (E_RNA) where: Base-Base interactions energy: -703.222 where: short stacking energy: -300.958 Base-Backbone interact. energy: -0.889 local terms energy: -324.595701 where: bonds (distance) C4'-P energy: -59.885 bonds (distance) P-C4' energy: -62.450 flat angles C4'-P-C4' energy: -70.045 flat angles P-C4'-P energy: -43.973 tors. eta vs tors. theta energy: -88.243 Dist. restrs. and SS energy: 1.560 (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: 61 Temperature: 1.050000 Total energy: -946.902868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.902868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.579097 (E_RNA) where: Base-Base interactions energy: -647.343 where: short stacking energy: -275.220 Base-Backbone interact. energy: -0.297 local terms energy: -300.939012 where: bonds (distance) C4'-P energy: -67.407 bonds (distance) P-C4' energy: -54.688 flat angles C4'-P-C4' energy: -54.051 flat angles P-C4'-P energy: -47.132 tors. eta vs tors. theta energy: -77.661 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: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -979.433058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.433058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.826078 (E_RNA) where: Base-Base interactions energy: -677.296 where: short stacking energy: -286.498 Base-Backbone interact. energy: 0.431 local terms energy: -302.961620 where: bonds (distance) C4'-P energy: -54.428 bonds (distance) P-C4' energy: -50.115 flat angles C4'-P-C4' energy: -72.337 flat angles P-C4'-P energy: -47.500 tors. eta vs tors. theta energy: -78.582 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: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -909.121966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.121966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.866807 (E_RNA) where: Base-Base interactions energy: -627.049 where: short stacking energy: -258.518 Base-Backbone interact. energy: -0.509 local terms energy: -288.308672 where: bonds (distance) C4'-P energy: -47.192 bonds (distance) P-C4' energy: -60.310 flat angles C4'-P-C4' energy: -66.579 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -78.755 Dist. restrs. and SS energy: 6.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -902.183685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.183685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.539753 (E_RNA) where: Base-Base interactions energy: -618.590 where: short stacking energy: -232.230 Base-Backbone interact. energy: -1.869 local terms energy: -284.080504 where: bonds (distance) C4'-P energy: -51.794 bonds (distance) P-C4' energy: -49.527 flat angles C4'-P-C4' energy: -69.296 flat angles P-C4'-P energy: -46.763 tors. eta vs tors. theta energy: -66.701 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: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -799.846938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.846938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.144787 (E_RNA) where: Base-Base interactions energy: -534.917 where: short stacking energy: -215.772 Base-Backbone interact. energy: -0.858 local terms energy: -265.369889 where: bonds (distance) C4'-P energy: -60.967 bonds (distance) P-C4' energy: -45.863 flat angles C4'-P-C4' energy: -60.658 flat angles P-C4'-P energy: -34.171 tors. eta vs tors. theta energy: -63.712 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: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -772.506593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.506593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.727703 (E_RNA) where: Base-Base interactions energy: -548.177 where: short stacking energy: -218.938 Base-Backbone interact. energy: 9.938 local terms energy: -237.489228 where: bonds (distance) C4'-P energy: -41.871 bonds (distance) P-C4' energy: -62.962 flat angles C4'-P-C4' energy: -48.763 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -53.506 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: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -712.763692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.763692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.083162 (E_RNA) where: Base-Base interactions energy: -471.280 where: short stacking energy: -207.843 Base-Backbone interact. energy: 0.274 local terms energy: -246.076387 where: bonds (distance) C4'-P energy: -53.597 bonds (distance) P-C4' energy: -57.239 flat angles C4'-P-C4' energy: -55.172 flat angles P-C4'-P energy: -36.690 tors. eta vs tors. theta energy: -43.378 Dist. restrs. and SS energy: 4.319 (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: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1170.183528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.183528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.250631 (E_RNA) where: Base-Base interactions energy: -833.929 where: short stacking energy: -320.282 Base-Backbone interact. energy: 0.592 local terms energy: -343.913175 where: bonds (distance) C4'-P energy: -70.519 bonds (distance) P-C4' energy: -60.940 flat angles C4'-P-C4' energy: -68.094 flat angles P-C4'-P energy: -54.168 tors. eta vs tors. theta energy: -90.192 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: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1084.994082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.994082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.362425 (E_RNA) where: Base-Base interactions energy: -736.341 where: short stacking energy: -329.885 Base-Backbone interact. energy: -2.289 local terms energy: -346.732814 where: bonds (distance) C4'-P energy: -64.224 bonds (distance) P-C4' energy: -64.243 flat angles C4'-P-C4' energy: -71.746 flat angles P-C4'-P energy: -56.923 tors. eta vs tors. theta energy: -89.597 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: 3, replica: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1035.308349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.308349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.577829 (E_RNA) where: Base-Base interactions energy: -700.222 where: short stacking energy: -302.899 Base-Backbone interact. energy: -1.709 local terms energy: -335.646829 where: bonds (distance) C4'-P energy: -56.851 bonds (distance) P-C4' energy: -73.756 flat angles C4'-P-C4' energy: -68.924 flat angles P-C4'-P energy: -50.002 tors. eta vs tors. theta energy: -86.113 Dist. restrs. and SS energy: 2.269 (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: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -973.359483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.359483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.439699 (E_RNA) where: Base-Base interactions energy: -651.146 where: short stacking energy: -290.660 Base-Backbone interact. energy: -0.520 local terms energy: -323.773996 where: bonds (distance) C4'-P energy: -51.753 bonds (distance) P-C4' energy: -64.981 flat angles C4'-P-C4' energy: -70.665 flat angles P-C4'-P energy: -41.466 tors. eta vs tors. theta energy: -94.908 Dist. restrs. and SS energy: 2.080 (S_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: 62 Temperature: 1.100000 Total energy: -951.734064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.734064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.817325 (E_RNA) where: Base-Base interactions energy: -650.563 where: short stacking energy: -290.495 Base-Backbone interact. energy: -1.048 local terms energy: -306.206272 where: bonds (distance) C4'-P energy: -55.165 bonds (distance) P-C4' energy: -54.147 flat angles C4'-P-C4' energy: -69.583 flat angles P-C4'-P energy: -50.424 tors. eta vs tors. theta energy: -76.886 Dist. restrs. and SS energy: 6.083 (S_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: 62 Temperature: 1.150000 Total energy: -950.401096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.401096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.998478 (E_RNA) where: Base-Base interactions energy: -664.715 where: short stacking energy: -248.577 Base-Backbone interact. energy: -0.865 local terms energy: -285.418418 where: bonds (distance) C4'-P energy: -59.286 bonds (distance) P-C4' energy: -56.396 flat angles C4'-P-C4' energy: -65.175 flat angles P-C4'-P energy: -37.127 tors. eta vs tors. theta energy: -67.435 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: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -908.194278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.194278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.188355 (E_RNA) where: Base-Base interactions energy: -613.060 where: short stacking energy: -244.954 Base-Backbone interact. energy: -1.009 local terms energy: -296.118574 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -68.687 flat angles C4'-P-C4' energy: -63.934 flat angles P-C4'-P energy: -42.882 tors. eta vs tors. theta energy: -74.801 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: 8, replica: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -837.644996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.644996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.221126 (E_RNA) where: Base-Base interactions energy: -572.058 where: short stacking energy: -233.768 Base-Backbone interact. energy: -2.463 local terms energy: -263.699288 where: bonds (distance) C4'-P energy: -52.827 bonds (distance) P-C4' energy: -44.934 flat angles C4'-P-C4' energy: -57.825 flat angles P-C4'-P energy: -36.271 tors. eta vs tors. theta energy: -71.842 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: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -792.830866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.830866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.518287 (E_RNA) where: Base-Base interactions energy: -543.046 where: short stacking energy: -224.381 Base-Backbone interact. energy: 1.952 local terms energy: -255.424380 where: bonds (distance) C4'-P energy: -56.297 bonds (distance) P-C4' energy: -48.799 flat angles C4'-P-C4' energy: -59.898 flat angles P-C4'-P energy: -37.267 tors. eta vs tors. theta energy: -53.163 Dist. restrs. and SS energy: 3.687 (S_DIST_RNA) chem. 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: -708.486934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.486934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.750269 (E_RNA) where: Base-Base interactions energy: -481.368 where: short stacking energy: -205.327 Base-Backbone interact. energy: -3.154 local terms energy: -229.228307 where: bonds (distance) C4'-P energy: -53.726 bonds (distance) P-C4' energy: -50.448 flat angles C4'-P-C4' energy: -55.412 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 5.263 (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: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1146.767636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.767636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.170402 (E_RNA) where: Base-Base interactions energy: -816.495 where: short stacking energy: -331.135 Base-Backbone interact. energy: 0.459 local terms energy: -338.134111 where: bonds (distance) C4'-P energy: -66.998 bonds (distance) P-C4' energy: -56.886 flat angles C4'-P-C4' energy: -71.555 flat angles P-C4'-P energy: -49.760 tors. eta vs tors. theta energy: -92.935 Dist. restrs. and SS energy: 7.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1104.073266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.073266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.886287 (E_RNA) where: Base-Base interactions energy: -754.129 where: short stacking energy: -311.598 Base-Backbone interact. energy: -2.183 local terms energy: -349.574198 where: bonds (distance) C4'-P energy: -69.379 bonds (distance) P-C4' energy: -64.659 flat angles C4'-P-C4' energy: -65.974 flat angles P-C4'-P energy: -58.113 tors. eta vs tors. theta energy: -91.450 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: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1042.295385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.295385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.009622 (E_RNA) where: Base-Base interactions energy: -701.381 where: short stacking energy: -288.065 Base-Backbone interact. energy: -0.710 local terms energy: -341.918788 where: bonds (distance) C4'-P energy: -71.504 bonds (distance) P-C4' energy: -60.181 flat angles C4'-P-C4' energy: -75.118 flat angles P-C4'-P energy: -51.049 tors. eta vs tors. theta energy: -84.068 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: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -994.888783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.888783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.086724 (E_RNA) where: Base-Base interactions energy: -682.639 where: short stacking energy: -305.678 Base-Backbone interact. energy: -0.166 local terms energy: -318.281135 where: bonds (distance) C4'-P energy: -60.189 bonds (distance) P-C4' energy: -61.046 flat angles C4'-P-C4' energy: -65.761 flat angles P-C4'-P energy: -47.353 tors. eta vs tors. theta energy: -83.932 Dist. restrs. and SS energy: 6.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -964.563427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.563427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.519844 (E_RNA) where: Base-Base interactions energy: -654.381 where: short stacking energy: -293.940 Base-Backbone interact. energy: 2.378 local terms energy: -314.516775 where: bonds (distance) C4'-P energy: -42.838 bonds (distance) P-C4' energy: -68.056 flat angles C4'-P-C4' energy: -73.668 flat angles P-C4'-P energy: -46.366 tors. eta vs tors. theta energy: -83.589 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: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -920.127200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.127200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.105116 (E_RNA) where: Base-Base interactions energy: -629.372 where: short stacking energy: -272.836 Base-Backbone interact. energy: -0.772 local terms energy: -291.960995 where: bonds (distance) C4'-P energy: -48.336 bonds (distance) P-C4' energy: -54.631 flat angles C4'-P-C4' energy: -60.562 flat angles P-C4'-P energy: -42.431 tors. eta vs tors. theta energy: -86.002 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: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -901.429325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.429325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.278977 (E_RNA) where: Base-Base interactions energy: -627.713 where: short stacking energy: -261.857 Base-Backbone interact. energy: 0.898 local terms energy: -275.463390 where: bonds (distance) C4'-P energy: -57.176 bonds (distance) P-C4' energy: -51.575 flat angles C4'-P-C4' energy: -60.695 flat angles P-C4'-P energy: -40.025 tors. eta vs tors. theta energy: -65.993 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: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -784.444128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.444128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.143979 (E_RNA) where: Base-Base interactions energy: -548.426 where: short stacking energy: -224.382 Base-Backbone interact. energy: -1.513 local terms energy: -235.205355 where: bonds (distance) C4'-P energy: -34.884 bonds (distance) P-C4' energy: -50.583 flat angles C4'-P-C4' energy: -57.069 flat angles P-C4'-P energy: -37.670 tors. eta vs tors. theta energy: -55.000 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: 9, replica: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -819.946386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.946386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.627408 (E_RNA) where: Base-Base interactions energy: -554.548 where: short stacking energy: -225.490 Base-Backbone interact. energy: -0.027 local terms energy: -266.052720 where: bonds (distance) C4'-P energy: -57.759 bonds (distance) P-C4' energy: -48.629 flat angles C4'-P-C4' energy: -66.978 flat angles P-C4'-P energy: -35.732 tors. eta vs tors. theta energy: -56.954 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. 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: -714.638637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.638637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.876931 (E_RNA) where: Base-Base interactions energy: -483.250 where: short stacking energy: -199.023 Base-Backbone interact. energy: -0.826 local terms energy: -234.801123 where: bonds (distance) C4'-P energy: -54.009 bonds (distance) P-C4' energy: -55.555 flat angles C4'-P-C4' energy: -49.971 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -43.375 Dist. restrs. and SS energy: 4.238 (S_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: 64 Temperature: 0.900000 Total energy: -1152.106378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.106378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.574921 (E_RNA) where: Base-Base interactions energy: -818.493 where: short stacking energy: -310.694 Base-Backbone interact. energy: 2.987 local terms energy: -342.069001 where: bonds (distance) C4'-P energy: -71.304 bonds (distance) P-C4' energy: -59.182 flat angles C4'-P-C4' energy: -67.870 flat angles P-C4'-P energy: -54.812 tors. eta vs tors. theta energy: -88.900 Dist. restrs. and SS energy: 5.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1079.398533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.398533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.303042 (E_RNA) where: Base-Base interactions energy: -733.042 where: short stacking energy: -306.182 Base-Backbone interact. energy: -0.293 local terms energy: -347.967883 where: bonds (distance) C4'-P energy: -68.424 bonds (distance) P-C4' energy: -58.474 flat angles C4'-P-C4' energy: -70.248 flat angles P-C4'-P energy: -58.846 tors. eta vs tors. theta energy: -91.976 Dist. restrs. and SS energy: 1.905 (S_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: 64 Temperature: 1.000000 Total energy: -1046.906374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.906374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.466143 (E_RNA) where: Base-Base interactions energy: -725.364 where: short stacking energy: -298.665 Base-Backbone interact. energy: -0.449 local terms energy: -322.653246 where: bonds (distance) C4'-P energy: -55.028 bonds (distance) P-C4' energy: -69.233 flat angles C4'-P-C4' energy: -61.576 flat angles P-C4'-P energy: -47.125 tors. eta vs tors. theta energy: -89.691 Dist. restrs. and SS energy: 1.560 (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: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -980.647483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.647483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.450971 (E_RNA) where: Base-Base interactions energy: -667.476 where: short stacking energy: -297.841 Base-Backbone interact. energy: -1.737 local terms energy: -318.237565 where: bonds (distance) C4'-P energy: -62.722 bonds (distance) P-C4' energy: -59.235 flat angles C4'-P-C4' energy: -74.110 flat angles P-C4'-P energy: -39.545 tors. eta vs tors. theta energy: -82.626 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: 64 Temperature: 1.100000 Total energy: -943.866863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.866863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.012488 (E_RNA) where: Base-Base interactions energy: -620.606 where: short stacking energy: -274.420 Base-Backbone interact. energy: -0.332 local terms energy: -325.074349 where: bonds (distance) C4'-P energy: -60.906 bonds (distance) P-C4' energy: -62.243 flat angles C4'-P-C4' energy: -74.357 flat angles P-C4'-P energy: -44.783 tors. eta vs tors. theta energy: -82.785 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: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -935.106427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.106427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.760360 (E_RNA) where: Base-Base interactions energy: -638.037 where: short stacking energy: -291.435 Base-Backbone interact. energy: 0.962 local terms energy: -299.685275 where: bonds (distance) C4'-P energy: -62.249 bonds (distance) P-C4' energy: -50.172 flat angles C4'-P-C4' energy: -64.804 flat angles P-C4'-P energy: -38.392 tors. eta vs tors. theta energy: -84.068 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: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -896.485921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.485921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.958803 (E_RNA) where: Base-Base interactions energy: -612.019 where: short stacking energy: -249.766 Base-Backbone interact. energy: -0.605 local terms energy: -285.334508 where: bonds (distance) C4'-P energy: -58.376 bonds (distance) P-C4' energy: -60.477 flat angles C4'-P-C4' energy: -64.457 flat angles P-C4'-P energy: -44.482 tors. eta vs tors. theta energy: -57.542 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -784.424830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.424830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.168644 (E_RNA) where: Base-Base interactions energy: -536.380 where: short stacking energy: -219.811 Base-Backbone interact. energy: -0.518 local terms energy: -251.271474 where: bonds (distance) C4'-P energy: -48.018 bonds (distance) P-C4' energy: -65.512 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -58.591 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: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -798.126633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.126633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.904159 (E_RNA) where: Base-Base interactions energy: -544.694 where: short stacking energy: -225.510 Base-Backbone interact. energy: 3.755 local terms energy: -257.965961 where: bonds (distance) C4'-P energy: -62.197 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -60.735 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -54.302 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: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -727.754239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.754239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.086559 (E_RNA) where: Base-Base interactions energy: -488.161 where: short stacking energy: -190.232 Base-Backbone interact. energy: -1.691 local terms energy: -242.233778 where: bonds (distance) C4'-P energy: -57.176 bonds (distance) P-C4' energy: -55.116 flat angles C4'-P-C4' energy: -60.096 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 4.332 (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: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1159.415858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.415858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.886504 (E_RNA) where: Base-Base interactions energy: -834.987 where: short stacking energy: -311.240 Base-Backbone interact. energy: 3.939 local terms energy: -334.838568 where: bonds (distance) C4'-P energy: -59.147 bonds (distance) P-C4' energy: -56.725 flat angles C4'-P-C4' energy: -73.511 flat angles P-C4'-P energy: -53.652 tors. eta vs tors. theta energy: -91.804 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: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1104.697874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.697874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.175358 (E_RNA) where: Base-Base interactions energy: -760.276 where: short stacking energy: -310.217 Base-Backbone interact. energy: -1.174 local terms energy: -344.725295 where: bonds (distance) C4'-P energy: -62.560 bonds (distance) P-C4' energy: -65.205 flat angles C4'-P-C4' energy: -76.998 flat angles P-C4'-P energy: -49.233 tors. eta vs tors. theta energy: -90.729 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: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1045.527159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.527159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.262188 (E_RNA) where: Base-Base interactions energy: -710.564 where: short stacking energy: -301.254 Base-Backbone interact. energy: -0.463 local terms energy: -336.234991 where: bonds (distance) C4'-P energy: -59.716 bonds (distance) P-C4' energy: -62.051 flat angles C4'-P-C4' energy: -74.953 flat angles P-C4'-P energy: -50.983 tors. eta vs tors. theta energy: -88.532 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: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1006.071346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.071346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.348805 (E_RNA) where: Base-Base interactions energy: -668.518 where: short stacking energy: -298.842 Base-Backbone interact. energy: 0.791 local terms energy: -343.622001 where: bonds (distance) C4'-P energy: -62.401 bonds (distance) P-C4' energy: -68.686 flat angles C4'-P-C4' energy: -72.784 flat angles P-C4'-P energy: -51.936 tors. eta vs tors. theta energy: -87.816 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: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -959.674032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.674032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.653321 (E_RNA) where: Base-Base interactions energy: -656.196 where: short stacking energy: -281.356 Base-Backbone interact. energy: -2.755 local terms energy: -302.702830 where: bonds (distance) C4'-P energy: -61.273 bonds (distance) P-C4' energy: -60.156 flat angles C4'-P-C4' energy: -65.202 flat angles P-C4'-P energy: -38.547 tors. eta vs tors. theta energy: -77.524 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: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -933.601583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.601583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.553518 (E_RNA) where: Base-Base interactions energy: -622.350 where: short stacking energy: -253.844 Base-Backbone interact. energy: -2.277 local terms energy: -310.926551 where: bonds (distance) C4'-P energy: -58.859 bonds (distance) P-C4' energy: -64.664 flat angles C4'-P-C4' energy: -70.520 flat angles P-C4'-P energy: -42.402 tors. eta vs tors. theta energy: -74.482 Dist. restrs. and SS energy: 1.952 (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: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -858.624749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.624749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.414219 (E_RNA) where: Base-Base interactions energy: -581.234 where: short stacking energy: -246.820 Base-Backbone interact. energy: 0.124 local terms energy: -280.303920 where: bonds (distance) C4'-P energy: -55.690 bonds (distance) P-C4' energy: -59.966 flat angles C4'-P-C4' energy: -66.862 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -62.790 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -803.306592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.306592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.882364 (E_RNA) where: Base-Base interactions energy: -546.295 where: short stacking energy: -237.389 Base-Backbone interact. energy: 0.978 local terms energy: -258.566033 where: bonds (distance) C4'-P energy: -54.751 bonds (distance) P-C4' energy: -53.307 flat angles C4'-P-C4' energy: -52.632 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -63.997 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: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -795.079346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.079346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.045456 (E_RNA) where: Base-Base interactions energy: -521.284 where: short stacking energy: -221.648 Base-Backbone interact. energy: -0.836 local terms energy: -273.924990 where: bonds (distance) C4'-P energy: -47.798 bonds (distance) P-C4' energy: -67.840 flat angles C4'-P-C4' energy: -59.882 flat angles P-C4'-P energy: -38.435 tors. eta vs tors. theta energy: -59.969 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. 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: -761.035909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.035909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.125360 (E_RNA) where: Base-Base interactions energy: -514.074 where: short stacking energy: -230.664 Base-Backbone interact. energy: 4.162 local terms energy: -255.213667 where: bonds (distance) C4'-P energy: -42.234 bonds (distance) P-C4' energy: -55.392 flat angles C4'-P-C4' energy: -60.802 flat angles P-C4'-P energy: -37.125 tors. eta vs tors. theta energy: -59.660 Dist. restrs. and SS energy: 4.089 (S_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: 66 Temperature: 0.900000 Total energy: -1147.405385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.405385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.621998 (E_RNA) where: Base-Base interactions energy: -806.570 where: short stacking energy: -318.840 Base-Backbone interact. energy: 0.264 local terms energy: -348.315568 where: bonds (distance) C4'-P energy: -68.069 bonds (distance) P-C4' energy: -64.931 flat angles C4'-P-C4' energy: -72.924 flat angles P-C4'-P energy: -57.418 tors. eta vs tors. theta energy: -84.974 Dist. restrs. and SS energy: 7.217 (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: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1098.650715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.650715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.351334 (E_RNA) where: Base-Base interactions energy: -753.406 where: short stacking energy: -314.911 Base-Backbone interact. energy: -0.542 local terms energy: -346.403021 where: bonds (distance) C4'-P energy: -55.573 bonds (distance) P-C4' energy: -67.760 flat angles C4'-P-C4' energy: -72.982 flat angles P-C4'-P energy: -56.633 tors. eta vs tors. theta energy: -93.455 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: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1037.534219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.534219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.021486 (E_RNA) where: Base-Base interactions energy: -730.654 where: short stacking energy: -315.783 Base-Backbone interact. energy: -0.997 local terms energy: -307.370576 where: bonds (distance) C4'-P energy: -56.839 bonds (distance) P-C4' energy: -56.221 flat angles C4'-P-C4' energy: -66.049 flat angles P-C4'-P energy: -40.863 tors. eta vs tors. theta energy: -87.399 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: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1005.171562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.171562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.210063 (E_RNA) where: Base-Base interactions energy: -675.561 where: short stacking energy: -290.182 Base-Backbone interact. energy: -0.529 local terms energy: -335.119721 where: bonds (distance) C4'-P energy: -53.686 bonds (distance) P-C4' energy: -64.656 flat angles C4'-P-C4' energy: -70.468 flat angles P-C4'-P energy: -54.323 tors. eta vs tors. theta energy: -91.987 Dist. restrs. and SS energy: 6.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -954.120517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.120517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.546440 (E_RNA) where: Base-Base interactions energy: -639.076 where: short stacking energy: -285.714 Base-Backbone interact. energy: -0.316 local terms energy: -317.154040 where: bonds (distance) C4'-P energy: -64.191 bonds (distance) P-C4' energy: -60.137 flat angles C4'-P-C4' energy: -67.425 flat angles P-C4'-P energy: -48.423 tors. eta vs tors. theta energy: -76.978 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: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -929.546473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.546473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.549361 (E_RNA) where: Base-Base interactions energy: -619.802 where: short stacking energy: -262.664 Base-Backbone interact. energy: -1.905 local terms energy: -309.842749 where: bonds (distance) C4'-P energy: -57.847 bonds (distance) P-C4' energy: -67.435 flat angles C4'-P-C4' energy: -55.305 flat angles P-C4'-P energy: -54.185 tors. eta vs tors. theta energy: -75.071 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: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -872.195925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.195925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.550052 (E_RNA) where: Base-Base interactions energy: -594.582 where: short stacking energy: -265.857 Base-Backbone interact. energy: -1.386 local terms energy: -276.582215 where: bonds (distance) C4'-P energy: -54.375 bonds (distance) P-C4' energy: -54.496 flat angles C4'-P-C4' energy: -61.553 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -71.395 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: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -818.108072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.108072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.029279 (E_RNA) where: Base-Base interactions energy: -563.745 where: short stacking energy: -232.735 Base-Backbone interact. energy: 2.876 local terms energy: -261.160349 where: bonds (distance) C4'-P energy: -57.294 bonds (distance) P-C4' energy: -63.000 flat angles C4'-P-C4' energy: -56.043 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -56.685 Dist. restrs. and SS energy: 3.921 (S_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: 66 Temperature: 1.300000 Total energy: -755.514488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.514488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.619022 (E_RNA) where: Base-Base interactions energy: -526.988 where: short stacking energy: -230.535 Base-Backbone interact. energy: -0.722 local terms energy: -232.909725 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -55.085 flat angles P-C4'-P energy: -41.955 tors. eta vs tors. theta energy: -58.985 Dist. restrs. and SS energy: 5.105 (S_DIST_RNA) chem. 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: -712.262673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.262673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.455374 (E_RNA) where: Base-Base interactions energy: -486.680 where: short stacking energy: -189.024 Base-Backbone interact. energy: -0.636 local terms energy: -229.140053 where: bonds (distance) C4'-P energy: -49.994 bonds (distance) P-C4' energy: -56.775 flat angles C4'-P-C4' energy: -56.513 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -44.902 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: 1, replica: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1153.034018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.034018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.659569 (E_RNA) where: Base-Base interactions energy: -819.935 where: short stacking energy: -333.776 Base-Backbone interact. energy: -1.589 local terms energy: -337.136367 where: bonds (distance) C4'-P energy: -61.452 bonds (distance) P-C4' energy: -60.857 flat angles C4'-P-C4' energy: -67.705 flat angles P-C4'-P energy: -52.852 tors. eta vs tors. theta energy: -94.271 Dist. restrs. and SS energy: 5.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1083.123052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.123052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.298791 (E_RNA) where: Base-Base interactions energy: -741.291 where: short stacking energy: -313.069 Base-Backbone interact. energy: -0.500 local terms energy: -343.507185 where: bonds (distance) C4'-P energy: -61.553 bonds (distance) P-C4' energy: -69.635 flat angles C4'-P-C4' energy: -68.205 flat angles P-C4'-P energy: -51.445 tors. eta vs tors. theta energy: -92.670 Dist. restrs. and SS energy: 2.176 (S_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: -1044.437962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.437962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.964483 (E_RNA) where: Base-Base interactions energy: -704.091 where: short stacking energy: -300.654 Base-Backbone interact. energy: -0.287 local terms energy: -341.585897 where: bonds (distance) C4'-P energy: -69.758 bonds (distance) P-C4' energy: -62.234 flat angles C4'-P-C4' energy: -73.967 flat angles P-C4'-P energy: -46.784 tors. eta vs tors. theta energy: -88.842 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1020.204901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.204901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.707691 (E_RNA) where: Base-Base interactions energy: -715.595 where: short stacking energy: -308.044 Base-Backbone interact. energy: -0.143 local terms energy: -309.970065 where: bonds (distance) C4'-P energy: -46.665 bonds (distance) P-C4' energy: -57.850 flat angles C4'-P-C4' energy: -72.323 flat angles P-C4'-P energy: -50.196 tors. eta vs tors. theta energy: -82.936 Dist. restrs. and SS energy: 5.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -949.400788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.400788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.351086 (E_RNA) where: Base-Base interactions energy: -645.317 where: short stacking energy: -272.976 Base-Backbone interact. energy: -1.716 local terms energy: -304.318273 where: bonds (distance) C4'-P energy: -51.067 bonds (distance) P-C4' energy: -56.471 flat angles C4'-P-C4' energy: -65.202 flat angles P-C4'-P energy: -50.918 tors. eta vs tors. theta energy: -80.661 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: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -923.351881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.351881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.000589 (E_RNA) where: Base-Base interactions energy: -643.808 where: short stacking energy: -280.062 Base-Backbone interact. energy: -1.839 local terms energy: -278.353629 where: bonds (distance) C4'-P energy: -58.144 bonds (distance) P-C4' energy: -51.863 flat angles C4'-P-C4' energy: -58.551 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -77.420 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -908.530408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.530408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.488891 (E_RNA) where: Base-Base interactions energy: -603.776 where: short stacking energy: -259.227 Base-Backbone interact. energy: 0.003 local terms energy: -307.716176 where: bonds (distance) C4'-P energy: -48.078 bonds (distance) P-C4' energy: -55.969 flat angles C4'-P-C4' energy: -74.566 flat angles P-C4'-P energy: -45.105 tors. eta vs tors. theta energy: -83.999 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: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -874.698551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.698551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.996267 (E_RNA) where: Base-Base interactions energy: -591.909 where: short stacking energy: -256.452 Base-Backbone interact. energy: 3.138 local terms energy: -286.225503 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -57.192 flat angles C4'-P-C4' energy: -62.614 flat angles P-C4'-P energy: -43.934 tors. eta vs tors. theta energy: -75.044 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -765.186812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.186812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.186667 (E_RNA) where: Base-Base interactions energy: -533.221 where: short stacking energy: -225.298 Base-Backbone interact. energy: -1.524 local terms energy: -235.441274 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -41.947 flat angles C4'-P-C4' energy: -64.804 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -55.907 Dist. restrs. and SS energy: 5.000 (S_DIST_RNA) chem. 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: -735.769705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.769705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.513800 (E_RNA) where: Base-Base interactions energy: -503.752 where: short stacking energy: -203.275 Base-Backbone interact. energy: -1.253 local terms energy: -234.508505 where: bonds (distance) C4'-P energy: -54.898 bonds (distance) P-C4' energy: -53.338 flat angles C4'-P-C4' energy: -53.230 flat angles P-C4'-P energy: -29.108 tors. eta vs tors. theta energy: -43.935 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: 1, replica: 10 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1129.680743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.680743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.076032 (E_RNA) where: Base-Base interactions energy: -800.782 where: short stacking energy: -313.543 Base-Backbone interact. energy: 0.463 local terms energy: -335.756636 where: bonds (distance) C4'-P energy: -61.955 bonds (distance) P-C4' energy: -65.073 flat angles C4'-P-C4' energy: -70.701 flat angles P-C4'-P energy: -46.069 tors. eta vs tors. theta energy: -91.958 Dist. restrs. and SS energy: 6.395 (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: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1071.616662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.616662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.270464 (E_RNA) where: Base-Base interactions energy: -745.032 where: short stacking energy: -318.983 Base-Backbone interact. energy: -0.843 local terms energy: -328.395312 where: bonds (distance) C4'-P energy: -53.057 bonds (distance) P-C4' energy: -65.331 flat angles C4'-P-C4' energy: -73.884 flat angles P-C4'-P energy: -43.376 tors. eta vs tors. theta energy: -92.748 Dist. restrs. and SS energy: 2.654 (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: 68 Temperature: 1.000000 Total energy: -1028.876930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.876930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.795419 (E_RNA) where: Base-Base interactions energy: -697.883 where: short stacking energy: -296.141 Base-Backbone interact. energy: -0.981 local terms energy: -336.931447 where: bonds (distance) C4'-P energy: -59.541 bonds (distance) P-C4' energy: -63.953 flat angles C4'-P-C4' energy: -72.589 flat angles P-C4'-P energy: -49.339 tors. eta vs tors. theta energy: -91.510 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: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -985.471989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.471989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.995759 (E_RNA) where: Base-Base interactions energy: -656.707 where: short stacking energy: -287.552 Base-Backbone interact. energy: -0.181 local terms energy: -330.107927 where: bonds (distance) C4'-P energy: -62.489 bonds (distance) P-C4' energy: -68.631 flat angles C4'-P-C4' energy: -67.281 flat angles P-C4'-P energy: -48.295 tors. eta vs tors. theta energy: -83.412 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: 5, replica: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -954.176133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.176133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.097740 (E_RNA) where: Base-Base interactions energy: -648.050 where: short stacking energy: -277.089 Base-Backbone interact. energy: -0.851 local terms energy: -306.197496 where: bonds (distance) C4'-P energy: -60.040 bonds (distance) P-C4' energy: -64.626 flat angles C4'-P-C4' energy: -63.503 flat angles P-C4'-P energy: -42.075 tors. eta vs tors. theta energy: -75.954 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -931.141164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.141164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.026494 (E_RNA) where: Base-Base interactions energy: -631.939 where: short stacking energy: -280.599 Base-Backbone interact. energy: -0.320 local terms energy: -300.768039 where: bonds (distance) C4'-P energy: -55.658 bonds (distance) P-C4' energy: -56.719 flat angles C4'-P-C4' energy: -59.736 flat angles P-C4'-P energy: -46.835 tors. eta vs tors. theta energy: -81.820 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: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -913.711792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.711792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.433782 (E_RNA) where: Base-Base interactions energy: -623.452 where: short stacking energy: -246.665 Base-Backbone interact. energy: 0.455 local terms energy: -293.436470 where: bonds (distance) C4'-P energy: -53.674 bonds (distance) P-C4' energy: -59.661 flat angles C4'-P-C4' energy: -62.722 flat angles P-C4'-P energy: -39.846 tors. eta vs tors. theta energy: -77.533 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -863.615336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.615336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.777954 (E_RNA) where: Base-Base interactions energy: -575.212 where: short stacking energy: -258.183 Base-Backbone interact. energy: -0.592 local terms energy: -289.974065 where: bonds (distance) C4'-P energy: -54.443 bonds (distance) P-C4' energy: -55.638 flat angles C4'-P-C4' energy: -56.596 flat angles P-C4'-P energy: -50.553 tors. eta vs tors. theta energy: -72.744 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: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -753.260378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.260378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.145506 (E_RNA) where: Base-Base interactions energy: -509.343 where: short stacking energy: -217.446 Base-Backbone interact. energy: -1.183 local terms energy: -249.620135 where: bonds (distance) C4'-P energy: -53.488 bonds (distance) P-C4' energy: -57.544 flat angles C4'-P-C4' energy: -62.225 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 6.885 (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: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -741.344045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.344045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.008532 (E_RNA) where: Base-Base interactions energy: -503.932 where: short stacking energy: -200.899 Base-Backbone interact. energy: -0.905 local terms energy: -241.171710 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -57.313 flat angles C4'-P-C4' energy: -57.365 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -53.508 Dist. restrs. and SS energy: 4.664 (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: 69 Temperature: 0.900000 Total energy: -1129.760552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.760552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.685517 (E_RNA) where: Base-Base interactions energy: -808.150 where: short stacking energy: -312.029 Base-Backbone interact. energy: -0.023 local terms energy: -327.511834 where: bonds (distance) C4'-P energy: -55.801 bonds (distance) P-C4' energy: -57.159 flat angles C4'-P-C4' energy: -74.648 flat angles P-C4'-P energy: -49.048 tors. eta vs tors. theta energy: -90.856 Dist. restrs. and SS energy: 5.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1098.215795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.215795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.884920 (E_RNA) where: Base-Base interactions energy: -745.033 where: short stacking energy: -308.137 Base-Backbone interact. energy: -1.015 local terms energy: -353.837063 where: bonds (distance) C4'-P energy: -71.035 bonds (distance) P-C4' energy: -64.250 flat angles C4'-P-C4' energy: -70.119 flat angles P-C4'-P energy: -58.852 tors. eta vs tors. theta energy: -89.581 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: 69 Temperature: 1.000000 Total energy: -1066.123488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.123488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.958454 (E_RNA) where: Base-Base interactions energy: -720.650 where: short stacking energy: -313.978 Base-Backbone interact. energy: -0.914 local terms energy: -351.393878 where: bonds (distance) C4'-P energy: -65.562 bonds (distance) P-C4' energy: -68.094 flat angles C4'-P-C4' energy: -68.758 flat angles P-C4'-P energy: -49.225 tors. eta vs tors. theta energy: -99.755 Dist. restrs. and SS energy: 6.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -998.042668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.042668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.996306 (E_RNA) where: Base-Base interactions energy: -679.793 where: short stacking energy: -286.958 Base-Backbone interact. energy: -1.559 local terms energy: -318.644457 where: bonds (distance) C4'-P energy: -60.867 bonds (distance) P-C4' energy: -55.272 flat angles C4'-P-C4' energy: -71.490 flat angles P-C4'-P energy: -48.605 tors. eta vs tors. theta energy: -82.411 Dist. restrs. and SS energy: 1.954 (S_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: 69 Temperature: 1.100000 Total energy: -944.586085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.586085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.069693 (E_RNA) where: Base-Base interactions energy: -623.364 where: short stacking energy: -275.847 Base-Backbone interact. energy: -2.961 local terms energy: -318.744559 where: bonds (distance) C4'-P energy: -60.400 bonds (distance) P-C4' energy: -56.128 flat angles C4'-P-C4' energy: -70.240 flat angles P-C4'-P energy: -49.692 tors. eta vs tors. theta energy: -82.285 Dist. restrs. and SS energy: 0.484 (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: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -930.298333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.298333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.612899 (E_RNA) where: Base-Base interactions energy: -642.345 where: short stacking energy: -258.271 Base-Backbone interact. energy: -0.360 local terms energy: -288.908178 where: bonds (distance) C4'-P energy: -57.659 bonds (distance) P-C4' energy: -57.091 flat angles C4'-P-C4' energy: -60.718 flat angles P-C4'-P energy: -37.242 tors. eta vs tors. theta energy: -76.198 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. 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: -897.518992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.518992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.892219 (E_RNA) where: Base-Base interactions energy: -618.724 where: short stacking energy: -267.538 Base-Backbone interact. energy: -1.289 local terms energy: -278.879952 where: bonds (distance) C4'-P energy: -51.014 bonds (distance) P-C4' energy: -54.934 flat angles C4'-P-C4' energy: -63.679 flat angles P-C4'-P energy: -32.922 tors. eta vs tors. theta energy: -76.332 Dist. restrs. and SS energy: 1.373 (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: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -842.767390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.767390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.273073 (E_RNA) where: Base-Base interactions energy: -557.526 where: short stacking energy: -245.951 Base-Backbone interact. energy: -1.190 local terms energy: -285.556605 where: bonds (distance) C4'-P energy: -61.609 bonds (distance) P-C4' energy: -56.559 flat angles C4'-P-C4' energy: -64.175 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -69.664 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: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -769.547395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.547395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.798451 (E_RNA) where: Base-Base interactions energy: -497.115 where: short stacking energy: -221.393 Base-Backbone interact. energy: -0.585 local terms energy: -276.097498 where: bonds (distance) C4'-P energy: -62.138 bonds (distance) P-C4' energy: -61.493 flat angles C4'-P-C4' energy: -61.970 flat angles P-C4'-P energy: -36.307 tors. eta vs tors. theta energy: -54.190 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. 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: -766.939779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.939779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.599714 (E_RNA) where: Base-Base interactions energy: -535.991 where: short stacking energy: -218.137 Base-Backbone interact. energy: -0.836 local terms energy: -230.772407 where: bonds (distance) C4'-P energy: -48.488 bonds (distance) P-C4' energy: -43.177 flat angles C4'-P-C4' energy: -48.919 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -59.616 Dist. restrs. and SS energy: 0.660 (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: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1155.024083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.024083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.478397 (E_RNA) where: Base-Base interactions energy: -808.289 where: short stacking energy: -327.674 Base-Backbone interact. energy: 0.529 local terms energy: -352.718733 where: bonds (distance) C4'-P energy: -69.124 bonds (distance) P-C4' energy: -63.969 flat angles C4'-P-C4' energy: -79.355 flat angles P-C4'-P energy: -50.309 tors. eta vs tors. theta energy: -89.962 Dist. restrs. and SS energy: 5.454 (S_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: 70 Temperature: 0.950000 Total energy: -1098.884594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.884594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.420061 (E_RNA) where: Base-Base interactions energy: -747.755 where: short stacking energy: -312.308 Base-Backbone interact. energy: -0.421 local terms energy: -352.244578 where: bonds (distance) C4'-P energy: -66.365 bonds (distance) P-C4' energy: -67.546 flat angles C4'-P-C4' energy: -71.768 flat angles P-C4'-P energy: -51.308 tors. eta vs tors. theta energy: -95.258 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: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1036.118860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.118860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.435895 (E_RNA) where: Base-Base interactions energy: -705.830 where: short stacking energy: -314.152 Base-Backbone interact. energy: 0.163 local terms energy: -338.768719 where: bonds (distance) C4'-P energy: -63.468 bonds (distance) P-C4' energy: -62.099 flat angles C4'-P-C4' energy: -71.420 flat angles P-C4'-P energy: -44.833 tors. eta vs tors. theta energy: -96.949 Dist. restrs. and SS energy: 8.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -986.415223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.415223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.180335 (E_RNA) where: Base-Base interactions energy: -661.868 where: short stacking energy: -267.125 Base-Backbone interact. energy: -1.787 local terms energy: -324.525327 where: bonds (distance) C4'-P energy: -66.529 bonds (distance) P-C4' energy: -64.629 flat angles C4'-P-C4' energy: -70.558 flat angles P-C4'-P energy: -45.469 tors. eta vs tors. theta energy: -77.341 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: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -940.188702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.188702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.865149 (E_RNA) where: Base-Base interactions energy: -626.056 where: short stacking energy: -262.730 Base-Backbone interact. energy: -1.864 local terms energy: -312.944992 where: bonds (distance) C4'-P energy: -65.190 bonds (distance) P-C4' energy: -62.724 flat angles C4'-P-C4' energy: -66.715 flat angles P-C4'-P energy: -46.761 tors. eta vs tors. theta energy: -71.555 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. 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: -944.111447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.111447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.361254 (E_RNA) where: Base-Base interactions energy: -643.519 where: short stacking energy: -280.918 Base-Backbone interact. energy: 0.238 local terms energy: -303.080616 where: bonds (distance) C4'-P energy: -48.184 bonds (distance) P-C4' energy: -61.624 flat angles C4'-P-C4' energy: -65.387 flat angles P-C4'-P energy: -46.402 tors. eta vs tors. theta energy: -81.483 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: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -903.501418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.501418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.304927 (E_RNA) where: Base-Base interactions energy: -637.438 where: short stacking energy: -271.027 Base-Backbone interact. energy: -1.086 local terms energy: -265.780375 where: bonds (distance) C4'-P energy: -37.573 bonds (distance) P-C4' energy: -44.864 flat angles C4'-P-C4' energy: -67.420 flat angles P-C4'-P energy: -44.346 tors. eta vs tors. theta energy: -71.576 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -843.224749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.224749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.484360 (E_RNA) where: Base-Base interactions energy: -599.022 where: short stacking energy: -241.092 Base-Backbone interact. energy: 0.009 local terms energy: -245.471669 where: bonds (distance) C4'-P energy: -51.254 bonds (distance) P-C4' energy: -57.516 flat angles C4'-P-C4' energy: -56.094 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -60.645 Dist. restrs. and SS energy: 1.260 (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: 70 Temperature: 1.300000 Total energy: -790.480502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.480502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.894459 (E_RNA) where: Base-Base interactions energy: -538.585 where: short stacking energy: -218.224 Base-Backbone interact. energy: -0.649 local terms energy: -251.660052 where: bonds (distance) C4'-P energy: -52.111 bonds (distance) P-C4' energy: -49.809 flat angles C4'-P-C4' energy: -57.317 flat angles P-C4'-P energy: -39.067 tors. eta vs tors. theta energy: -53.357 Dist. restrs. and SS energy: 0.414 (S_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: 70 Temperature: 1.350000 Total energy: -747.587233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.587233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.256002 (E_RNA) where: Base-Base interactions energy: -515.274 where: short stacking energy: -210.640 Base-Backbone interact. energy: 0.101 local terms energy: -235.083277 where: bonds (distance) C4'-P energy: -54.129 bonds (distance) P-C4' energy: -51.301 flat angles C4'-P-C4' energy: -44.852 flat angles P-C4'-P energy: -37.304 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 2.669 (S_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: 71 Temperature: 0.900000 Total energy: -1157.836306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.836306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.567522 (E_RNA) where: Base-Base interactions energy: -818.816 where: short stacking energy: -319.569 Base-Backbone interact. energy: 0.116 local terms energy: -345.866923 where: bonds (distance) C4'-P energy: -65.616 bonds (distance) P-C4' energy: -68.132 flat angles C4'-P-C4' energy: -68.467 flat angles P-C4'-P energy: -49.648 tors. eta vs tors. theta energy: -94.004 Dist. restrs. and SS energy: 6.731 (S_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: 71 Temperature: 0.950000 Total energy: -1094.656404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.656404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.250055 (E_RNA) where: Base-Base interactions energy: -752.191 where: short stacking energy: -321.719 Base-Backbone interact. energy: -0.494 local terms energy: -344.564566 where: bonds (distance) C4'-P energy: -58.525 bonds (distance) P-C4' energy: -65.366 flat angles C4'-P-C4' energy: -77.512 flat angles P-C4'-P energy: -43.593 tors. eta vs tors. theta energy: -99.568 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1048.727260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.727260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.886697 (E_RNA) where: Base-Base interactions energy: -724.301 where: short stacking energy: -324.286 Base-Backbone interact. energy: -0.583 local terms energy: -330.003135 where: bonds (distance) C4'-P energy: -62.960 bonds (distance) P-C4' energy: -61.969 flat angles C4'-P-C4' energy: -67.278 flat angles P-C4'-P energy: -50.935 tors. eta vs tors. theta energy: -86.860 Dist. restrs. and SS energy: 6.159 (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: 71 Temperature: 1.050000 Total energy: -983.789356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.789356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.088735 (E_RNA) where: Base-Base interactions energy: -679.867 where: short stacking energy: -264.959 Base-Backbone interact. energy: 0.939 local terms energy: -306.160330 where: bonds (distance) C4'-P energy: -54.890 bonds (distance) P-C4' energy: -67.544 flat angles C4'-P-C4' energy: -67.155 flat angles P-C4'-P energy: -40.399 tors. eta vs tors. theta energy: -76.172 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: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -938.553968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.553968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.347464 (E_RNA) where: Base-Base interactions energy: -656.330 where: short stacking energy: -280.785 Base-Backbone interact. energy: 1.345 local terms energy: -284.362505 where: bonds (distance) C4'-P energy: -53.152 bonds (distance) P-C4' energy: -55.419 flat angles C4'-P-C4' energy: -61.643 flat angles P-C4'-P energy: -38.104 tors. eta vs tors. theta energy: -76.045 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: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -937.450826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.450826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.941220 (E_RNA) where: Base-Base interactions energy: -656.139 where: short stacking energy: -265.896 Base-Backbone interact. energy: -0.717 local terms energy: -282.085063 where: bonds (distance) C4'-P energy: -55.160 bonds (distance) P-C4' energy: -58.568 flat angles C4'-P-C4' energy: -61.122 flat angles P-C4'-P energy: -36.001 tors. eta vs tors. theta energy: -71.234 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: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -865.097304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.097304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.927543 (E_RNA) where: Base-Base interactions energy: -587.255 where: short stacking energy: -242.606 Base-Backbone interact. energy: 4.300 local terms energy: -282.972580 where: bonds (distance) C4'-P energy: -57.771 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -62.330 flat angles P-C4'-P energy: -40.132 tors. eta vs tors. theta energy: -76.642 Dist. restrs. and SS energy: 0.830 (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: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -836.217075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.217075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.373085 (E_RNA) where: Base-Base interactions energy: -577.260 where: short stacking energy: -240.453 Base-Backbone interact. energy: -0.725 local terms energy: -258.388229 where: bonds (distance) C4'-P energy: -46.229 bonds (distance) P-C4' energy: -58.827 flat angles C4'-P-C4' energy: -51.798 flat angles P-C4'-P energy: -38.471 tors. eta vs tors. theta energy: -63.063 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -799.847293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.847293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.913651 (E_RNA) where: Base-Base interactions energy: -518.923 where: short stacking energy: -224.622 Base-Backbone interact. energy: -3.764 local terms energy: -279.227016 where: bonds (distance) C4'-P energy: -60.172 bonds (distance) P-C4' energy: -56.578 flat angles C4'-P-C4' energy: -57.690 flat angles P-C4'-P energy: -42.031 tors. eta vs tors. theta energy: -62.755 Dist. restrs. and SS energy: 2.066 (S_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: 71 Temperature: 1.350000 Total energy: -763.767952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.767952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.939447 (E_RNA) where: Base-Base interactions energy: -513.161 where: short stacking energy: -212.674 Base-Backbone interact. energy: 0.316 local terms energy: -254.093997 where: bonds (distance) C4'-P energy: -40.951 bonds (distance) P-C4' energy: -52.465 flat angles C4'-P-C4' energy: -60.385 flat angles P-C4'-P energy: -44.798 tors. eta vs tors. theta energy: -55.495 Dist. restrs. and SS energy: 3.171 (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: 72 Temperature: 0.900000 Total energy: -1128.630875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.630875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.576650 (E_RNA) where: Base-Base interactions energy: -798.258 where: short stacking energy: -311.171 Base-Backbone interact. energy: 1.524 local terms energy: -337.842306 where: bonds (distance) C4'-P energy: -59.702 bonds (distance) P-C4' energy: -63.778 flat angles C4'-P-C4' energy: -69.575 flat angles P-C4'-P energy: -49.339 tors. eta vs tors. theta energy: -95.449 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: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1094.674141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.674141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.339573 (E_RNA) where: Base-Base interactions energy: -753.230 where: short stacking energy: -322.839 Base-Backbone interact. energy: -0.621 local terms energy: -342.488500 where: bonds (distance) C4'-P energy: -60.816 bonds (distance) P-C4' energy: -66.010 flat angles C4'-P-C4' energy: -67.560 flat angles P-C4'-P energy: -53.092 tors. eta vs tors. theta energy: -95.010 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: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1022.948675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.948675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.071320 (E_RNA) where: Base-Base interactions energy: -689.590 where: short stacking energy: -310.555 Base-Backbone interact. energy: 1.597 local terms energy: -341.078424 where: bonds (distance) C4'-P energy: -64.979 bonds (distance) P-C4' energy: -66.080 flat angles C4'-P-C4' energy: -65.776 flat angles P-C4'-P energy: -52.074 tors. eta vs tors. theta energy: -92.170 Dist. restrs. and SS energy: 6.123 (S_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: 72 Temperature: 1.050000 Total energy: -979.807411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.807411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.679005 (E_RNA) where: Base-Base interactions energy: -655.348 where: short stacking energy: -278.754 Base-Backbone interact. energy: -1.511 local terms energy: -324.820627 where: bonds (distance) C4'-P energy: -62.013 bonds (distance) P-C4' energy: -63.049 flat angles C4'-P-C4' energy: -69.326 flat angles P-C4'-P energy: -46.445 tors. eta vs tors. theta energy: -83.988 Dist. restrs. and SS energy: 1.872 (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: 72 Temperature: 1.100000 Total energy: -967.293330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.293330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.194226 (E_RNA) where: Base-Base interactions energy: -662.284 where: short stacking energy: -265.747 Base-Backbone interact. energy: -3.321 local terms energy: -303.590146 where: bonds (distance) C4'-P energy: -49.528 bonds (distance) P-C4' energy: -54.563 flat angles C4'-P-C4' energy: -67.241 flat angles P-C4'-P energy: -44.328 tors. eta vs tors. theta energy: -87.930 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: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -889.451433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.451433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.074658 (E_RNA) where: Base-Base interactions energy: -602.621 where: short stacking energy: -253.759 Base-Backbone interact. energy: -1.261 local terms energy: -286.192853 where: bonds (distance) C4'-P energy: -56.384 bonds (distance) P-C4' energy: -54.629 flat angles C4'-P-C4' energy: -58.639 flat angles P-C4'-P energy: -47.809 tors. eta vs tors. theta energy: -68.731 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: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -880.165671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.165671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.397509 (E_RNA) where: Base-Base interactions energy: -602.202 where: short stacking energy: -260.026 Base-Backbone interact. energy: 0.079 local terms energy: -280.274683 where: bonds (distance) C4'-P energy: -57.327 bonds (distance) P-C4' energy: -56.140 flat angles C4'-P-C4' energy: -61.812 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -70.651 Dist. restrs. and SS energy: 2.232 (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: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -824.880093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.880093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.990602 (E_RNA) where: Base-Base interactions energy: -567.095 where: short stacking energy: -226.638 Base-Backbone interact. energy: -1.179 local terms energy: -257.716448 where: bonds (distance) C4'-P energy: -52.086 bonds (distance) P-C4' energy: -57.997 flat angles C4'-P-C4' energy: -56.869 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -58.979 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: 9, replica: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -789.930794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.930794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.622378 (E_RNA) where: Base-Base interactions energy: -540.691 where: short stacking energy: -222.993 Base-Backbone interact. energy: -1.739 local terms energy: -249.193094 where: bonds (distance) C4'-P energy: -48.669 bonds (distance) P-C4' energy: -57.462 flat angles C4'-P-C4' energy: -48.370 flat angles P-C4'-P energy: -43.590 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 1.692 (S_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: 72 Temperature: 1.350000 Total energy: -742.089994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.089994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.740147 (E_RNA) where: Base-Base interactions energy: -517.236 where: short stacking energy: -220.284 Base-Backbone interact. energy: 0.349 local terms energy: -226.852972 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -42.422 flat angles C4'-P-C4' energy: -53.914 flat angles P-C4'-P energy: -38.973 tors. eta vs tors. theta energy: -44.753 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: 1, replica: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1167.240646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.240646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.846392 (E_RNA) where: Base-Base interactions energy: -822.081 where: short stacking energy: -318.506 Base-Backbone interact. energy: -0.890 local terms energy: -349.875376 where: bonds (distance) C4'-P energy: -62.283 bonds (distance) P-C4' energy: -72.824 flat angles C4'-P-C4' energy: -70.276 flat angles P-C4'-P energy: -52.532 tors. eta vs tors. theta energy: -91.960 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: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1119.075916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.075916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.006798 (E_RNA) where: Base-Base interactions energy: -775.179 where: short stacking energy: -333.548 Base-Backbone interact. energy: -2.371 local terms energy: -343.457098 where: bonds (distance) C4'-P energy: -56.273 bonds (distance) P-C4' energy: -63.964 flat angles C4'-P-C4' energy: -69.764 flat angles P-C4'-P energy: -49.033 tors. eta vs tors. theta energy: -104.423 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: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1056.261840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.261840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.487119 (E_RNA) where: Base-Base interactions energy: -710.972 where: short stacking energy: -295.829 Base-Backbone interact. energy: -1.211 local terms energy: -350.303740 where: bonds (distance) C4'-P energy: -61.076 bonds (distance) P-C4' energy: -64.011 flat angles C4'-P-C4' energy: -68.315 flat angles P-C4'-P energy: -62.474 tors. eta vs tors. theta energy: -94.428 Dist. restrs. and SS energy: 6.225 (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: 73 Temperature: 1.050000 Total energy: -989.119277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.119277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.715799 (E_RNA) where: Base-Base interactions energy: -669.911 where: short stacking energy: -289.632 Base-Backbone interact. energy: 1.257 local terms energy: -322.061571 where: bonds (distance) C4'-P energy: -46.578 bonds (distance) P-C4' energy: -59.994 flat angles C4'-P-C4' energy: -71.438 flat angles P-C4'-P energy: -52.457 tors. eta vs tors. theta energy: -91.594 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -961.405797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.405797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.575001 (E_RNA) where: Base-Base interactions energy: -683.184 where: short stacking energy: -280.610 Base-Backbone interact. energy: -0.630 local terms energy: -278.760097 where: bonds (distance) C4'-P energy: -49.757 bonds (distance) P-C4' energy: -51.568 flat angles C4'-P-C4' energy: -63.742 flat angles P-C4'-P energy: -38.373 tors. eta vs tors. theta energy: -75.320 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: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -908.804513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.804513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.053352 (E_RNA) where: Base-Base interactions energy: -625.968 where: short stacking energy: -260.711 Base-Backbone interact. energy: -2.339 local terms energy: -282.746240 where: bonds (distance) C4'-P energy: -59.503 bonds (distance) P-C4' energy: -51.702 flat angles C4'-P-C4' energy: -62.273 flat angles P-C4'-P energy: -41.925 tors. eta vs tors. theta energy: -67.342 Dist. restrs. and SS energy: 2.249 (S_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: 73 Temperature: 1.200000 Total energy: -843.275543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.275543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.896587 (E_RNA) where: Base-Base interactions energy: -568.442 where: short stacking energy: -248.844 Base-Backbone interact. energy: -0.502 local terms energy: -274.952438 where: bonds (distance) C4'-P energy: -57.305 bonds (distance) P-C4' energy: -57.323 flat angles C4'-P-C4' energy: -58.490 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -68.233 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: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -812.287229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.287229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.840678 (E_RNA) where: Base-Base interactions energy: -549.713 where: short stacking energy: -226.649 Base-Backbone interact. energy: -0.220 local terms energy: -262.907102 where: bonds (distance) C4'-P energy: -54.083 bonds (distance) P-C4' energy: -53.491 flat angles C4'-P-C4' energy: -57.074 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -69.569 Dist. restrs. and SS energy: 0.553 (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: 1 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -791.758444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.758444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.342237 (E_RNA) where: Base-Base interactions energy: -546.585 where: short stacking energy: -217.842 Base-Backbone interact. energy: 0.462 local terms energy: -247.219471 where: bonds (distance) C4'-P energy: -55.291 bonds (distance) P-C4' energy: -50.353 flat angles C4'-P-C4' energy: -55.864 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -54.224 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: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -711.686179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.686179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.164323 (E_RNA) where: Base-Base interactions energy: -478.847 where: short stacking energy: -199.619 Base-Backbone interact. energy: -0.147 local terms energy: -237.170856 where: bonds (distance) C4'-P energy: -42.719 bonds (distance) P-C4' energy: -56.349 flat angles C4'-P-C4' energy: -59.013 flat angles P-C4'-P energy: -44.368 tors. eta vs tors. theta energy: -34.721 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: 1, replica: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1158.360088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.360088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.306262 (E_RNA) where: Base-Base interactions energy: -835.002 where: short stacking energy: -328.587 Base-Backbone interact. energy: 2.282 local terms energy: -331.586558 where: bonds (distance) C4'-P energy: -59.413 bonds (distance) P-C4' energy: -61.384 flat angles C4'-P-C4' energy: -65.239 flat angles P-C4'-P energy: -51.996 tors. eta vs tors. theta energy: -93.555 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: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1103.836037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.836037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.120232 (E_RNA) where: Base-Base interactions energy: -759.731 where: short stacking energy: -342.369 Base-Backbone interact. energy: -1.002 local terms energy: -344.387299 where: bonds (distance) C4'-P energy: -58.539 bonds (distance) P-C4' energy: -54.746 flat angles C4'-P-C4' energy: -75.741 flat angles P-C4'-P energy: -52.537 tors. eta vs tors. theta energy: -102.825 Dist. restrs. and SS energy: 1.284 (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: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1034.012630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.012630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.494147 (E_RNA) where: Base-Base interactions energy: -713.749 where: short stacking energy: -306.968 Base-Backbone interact. energy: -1.783 local terms energy: -324.961812 where: bonds (distance) C4'-P energy: -55.159 bonds (distance) P-C4' energy: -61.767 flat angles C4'-P-C4' energy: -71.978 flat angles P-C4'-P energy: -40.290 tors. eta vs tors. theta energy: -95.767 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: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1003.816360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.816360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.719105 (E_RNA) where: Base-Base interactions energy: -673.645 where: short stacking energy: -295.139 Base-Backbone interact. energy: -0.657 local terms energy: -331.416693 where: bonds (distance) C4'-P energy: -63.699 bonds (distance) P-C4' energy: -67.765 flat angles C4'-P-C4' energy: -67.299 flat angles P-C4'-P energy: -49.681 tors. eta vs tors. theta energy: -82.973 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: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -957.718642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.718642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.871266 (E_RNA) where: Base-Base interactions energy: -666.529 where: short stacking energy: -256.550 Base-Backbone interact. energy: -0.218 local terms energy: -293.123593 where: bonds (distance) C4'-P energy: -60.898 bonds (distance) P-C4' energy: -67.454 flat angles C4'-P-C4' energy: -59.828 flat angles P-C4'-P energy: -42.595 tors. eta vs tors. theta energy: -62.348 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: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -904.874756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.874756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.260641 (E_RNA) where: Base-Base interactions energy: -627.776 where: short stacking energy: -271.146 Base-Backbone interact. energy: -1.317 local terms energy: -277.168392 where: bonds (distance) C4'-P energy: -48.773 bonds (distance) P-C4' energy: -59.419 flat angles C4'-P-C4' energy: -63.961 flat angles P-C4'-P energy: -34.770 tors. eta vs tors. theta energy: -70.245 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: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -829.270098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.270098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.392475 (E_RNA) where: Base-Base interactions energy: -542.089 where: short stacking energy: -226.568 Base-Backbone interact. energy: 1.822 local terms energy: -290.125475 where: bonds (distance) C4'-P energy: -65.624 bonds (distance) P-C4' energy: -60.477 flat angles C4'-P-C4' energy: -68.630 flat angles P-C4'-P energy: -41.668 tors. eta vs tors. theta energy: -53.727 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: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -812.752646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.752646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.698229 (E_RNA) where: Base-Base interactions energy: -548.208 where: short stacking energy: -246.806 Base-Backbone interact. energy: -1.204 local terms energy: -265.285773 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -62.620 flat angles C4'-P-C4' energy: -57.232 flat angles P-C4'-P energy: -46.500 tors. eta vs tors. theta energy: -54.667 Dist. restrs. and SS energy: 1.946 (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: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -813.152349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.152349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.194681 (E_RNA) where: Base-Base interactions energy: -558.833 where: short stacking energy: -235.198 Base-Backbone interact. energy: 0.299 local terms energy: -254.661251 where: bonds (distance) C4'-P energy: -50.458 bonds (distance) P-C4' energy: -56.800 flat angles C4'-P-C4' energy: -54.809 flat angles P-C4'-P energy: -40.828 tors. eta vs tors. theta energy: -51.766 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: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -707.129950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.129950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.403829 (E_RNA) where: Base-Base interactions energy: -489.449 where: short stacking energy: -205.937 Base-Backbone interact. energy: -0.420 local terms energy: -222.534442 where: bonds (distance) C4'-P energy: -49.281 bonds (distance) P-C4' energy: -44.839 flat angles C4'-P-C4' energy: -60.238 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -42.206 Dist. restrs. and SS energy: 5.274 (S_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: 75 Temperature: 0.900000 Total energy: -1167.120716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.120716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.511682 (E_RNA) where: Base-Base interactions energy: -823.601 where: short stacking energy: -315.865 Base-Backbone interact. energy: -1.413 local terms energy: -347.497265 where: bonds (distance) C4'-P energy: -68.148 bonds (distance) P-C4' energy: -65.442 flat angles C4'-P-C4' energy: -76.564 flat angles P-C4'-P energy: -47.172 tors. eta vs tors. theta energy: -90.171 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: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1074.479755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.479755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.680829 (E_RNA) where: Base-Base interactions energy: -737.613 where: short stacking energy: -310.091 Base-Backbone interact. energy: 0.657 local terms energy: -338.725630 where: bonds (distance) C4'-P energy: -70.246 bonds (distance) P-C4' energy: -65.925 flat angles C4'-P-C4' energy: -71.517 flat angles P-C4'-P energy: -45.881 tors. eta vs tors. theta energy: -85.157 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: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1067.875003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.875003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.746639 (E_RNA) where: Base-Base interactions energy: -746.952 where: short stacking energy: -327.933 Base-Backbone interact. energy: -0.747 local terms energy: -326.047415 where: bonds (distance) C4'-P energy: -56.738 bonds (distance) P-C4' energy: -58.376 flat angles C4'-P-C4' energy: -76.014 flat angles P-C4'-P energy: -39.851 tors. eta vs tors. theta energy: -95.069 Dist. restrs. and SS energy: 5.872 (S_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: 75 Temperature: 1.050000 Total energy: -993.543895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.543895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.474540 (E_RNA) where: Base-Base interactions energy: -668.211 where: short stacking energy: -309.004 Base-Backbone interact. energy: -0.824 local terms energy: -326.439647 where: bonds (distance) C4'-P energy: -55.460 bonds (distance) P-C4' energy: -66.050 flat angles C4'-P-C4' energy: -68.492 flat angles P-C4'-P energy: -46.100 tors. eta vs tors. theta energy: -90.338 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: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -950.784005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.784005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.211163 (E_RNA) where: Base-Base interactions energy: -665.773 where: short stacking energy: -260.919 Base-Backbone interact. energy: -2.684 local terms energy: -284.754190 where: bonds (distance) C4'-P energy: -52.202 bonds (distance) P-C4' energy: -63.731 flat angles C4'-P-C4' energy: -62.050 flat angles P-C4'-P energy: -34.370 tors. eta vs tors. theta energy: -72.401 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: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -898.029045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.029045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.128960 (E_RNA) where: Base-Base interactions energy: -595.040 where: short stacking energy: -252.041 Base-Backbone interact. energy: 0.506 local terms energy: -310.594910 where: bonds (distance) C4'-P energy: -67.787 bonds (distance) P-C4' energy: -59.728 flat angles C4'-P-C4' energy: -66.934 flat angles P-C4'-P energy: -46.481 tors. eta vs tors. theta energy: -69.664 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: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -852.506329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.506329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.602688 (E_RNA) where: Base-Base interactions energy: -555.795 where: short stacking energy: -237.731 Base-Backbone interact. energy: -2.028 local terms energy: -295.779327 where: bonds (distance) C4'-P energy: -57.172 bonds (distance) P-C4' energy: -68.388 flat angles C4'-P-C4' energy: -56.178 flat angles P-C4'-P energy: -45.243 tors. eta vs tors. theta energy: -68.799 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -799.511094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.511094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.479784 (E_RNA) where: Base-Base interactions energy: -539.006 where: short stacking energy: -206.763 Base-Backbone interact. energy: -1.168 local terms energy: -262.305948 where: bonds (distance) C4'-P energy: -49.710 bonds (distance) P-C4' energy: -70.766 flat angles C4'-P-C4' energy: -47.174 flat angles P-C4'-P energy: -44.187 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 2.969 (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: 75 Temperature: 1.300000 Total energy: -818.508583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.508583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.302221 (E_RNA) where: Base-Base interactions energy: -565.989 where: short stacking energy: -228.393 Base-Backbone interact. energy: -2.089 local terms energy: -253.224068 where: bonds (distance) C4'-P energy: -46.896 bonds (distance) P-C4' energy: -58.372 flat angles C4'-P-C4' energy: -51.504 flat angles P-C4'-P energy: -41.219 tors. eta vs tors. theta energy: -55.233 Dist. restrs. and SS energy: 2.794 (S_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: 75 Temperature: 1.350000 Total energy: -722.182765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.182765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.594498 (E_RNA) where: Base-Base interactions energy: -491.027 where: short stacking energy: -204.023 Base-Backbone interact. energy: -0.786 local terms energy: -233.781367 where: bonds (distance) C4'-P energy: -48.128 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -50.689 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -55.815 Dist. restrs. and SS energy: 3.412 (S_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: 76 Temperature: 0.900000 Total energy: -1155.624151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.624151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.222954 (E_RNA) where: Base-Base interactions energy: -842.096 where: short stacking energy: -324.193 Base-Backbone interact. energy: 0.989 local terms energy: -320.116147 where: bonds (distance) C4'-P energy: -64.172 bonds (distance) P-C4' energy: -53.050 flat angles C4'-P-C4' energy: -73.167 flat angles P-C4'-P energy: -43.956 tors. eta vs tors. theta energy: -85.771 Dist. restrs. and SS energy: 5.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1105.430161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.430161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.776413 (E_RNA) where: Base-Base interactions energy: -752.409 where: short stacking energy: -320.846 Base-Backbone interact. energy: -1.407 local terms energy: -353.960688 where: bonds (distance) C4'-P energy: -67.778 bonds (distance) P-C4' energy: -64.574 flat angles C4'-P-C4' energy: -73.588 flat angles P-C4'-P energy: -51.457 tors. eta vs tors. theta energy: -96.563 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1072.793664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.793664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.435221 (E_RNA) where: Base-Base interactions energy: -745.833 where: short stacking energy: -326.346 Base-Backbone interact. energy: -0.125 local terms energy: -334.477866 where: bonds (distance) C4'-P energy: -50.036 bonds (distance) P-C4' energy: -50.155 flat angles C4'-P-C4' energy: -78.826 flat angles P-C4'-P energy: -53.803 tors. eta vs tors. theta energy: -101.659 Dist. restrs. and SS energy: 7.642 (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: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -984.676260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.676260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.644632 (E_RNA) where: Base-Base interactions energy: -681.162 where: short stacking energy: -307.446 Base-Backbone interact. energy: -0.852 local terms energy: -304.631197 where: bonds (distance) C4'-P energy: -52.252 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -69.825 flat angles P-C4'-P energy: -53.343 tors. eta vs tors. theta energy: -84.118 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -934.315934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.315934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.189448 (E_RNA) where: Base-Base interactions energy: -629.732 where: short stacking energy: -277.814 Base-Backbone interact. energy: -0.837 local terms energy: -306.620388 where: bonds (distance) C4'-P energy: -59.138 bonds (distance) P-C4' energy: -59.792 flat angles C4'-P-C4' energy: -66.914 flat angles P-C4'-P energy: -37.078 tors. eta vs tors. theta energy: -83.698 Dist. restrs. and SS energy: 2.874 (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: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -923.400881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.400881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.153014 (E_RNA) where: Base-Base interactions energy: -629.978 where: short stacking energy: -274.566 Base-Backbone interact. energy: 0.692 local terms energy: -300.867049 where: bonds (distance) C4'-P energy: -53.320 bonds (distance) P-C4' energy: -60.147 flat angles C4'-P-C4' energy: -66.982 flat angles P-C4'-P energy: -37.786 tors. eta vs tors. theta energy: -82.631 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: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -877.326423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.326423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.659330 (E_RNA) where: Base-Base interactions energy: -589.933 where: short stacking energy: -241.398 Base-Backbone interact. energy: -0.410 local terms energy: -287.315987 where: bonds (distance) C4'-P energy: -59.230 bonds (distance) P-C4' energy: -58.304 flat angles C4'-P-C4' energy: -63.386 flat angles P-C4'-P energy: -41.126 tors. eta vs tors. theta energy: -65.271 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: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -806.050816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.050816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.432748 (E_RNA) where: Base-Base interactions energy: -540.260 where: short stacking energy: -222.844 Base-Backbone interact. energy: 0.494 local terms energy: -267.667461 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -58.787 flat angles C4'-P-C4' energy: -60.763 flat angles P-C4'-P energy: -44.444 tors. eta vs tors. theta energy: -60.489 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -785.617688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.617688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.106250 (E_RNA) where: Base-Base interactions energy: -530.324 where: short stacking energy: -228.594 Base-Backbone interact. energy: -0.369 local terms energy: -256.413929 where: bonds (distance) C4'-P energy: -52.707 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -56.736 flat angles P-C4'-P energy: -44.876 tors. eta vs tors. theta energy: -54.910 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: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -699.060071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.060071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.137275 (E_RNA) where: Base-Base interactions energy: -486.972 where: short stacking energy: -199.598 Base-Backbone interact. energy: 0.247 local terms energy: -221.412108 where: bonds (distance) C4'-P energy: -44.563 bonds (distance) P-C4' energy: -55.096 flat angles C4'-P-C4' energy: -49.368 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: 9.077 (S_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: 77 Temperature: 0.900000 Total energy: -1168.539423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.539423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.849290 (E_RNA) where: Base-Base interactions energy: -831.203 where: short stacking energy: -321.510 Base-Backbone interact. energy: -1.492 local terms energy: -341.154581 where: bonds (distance) C4'-P energy: -62.337 bonds (distance) P-C4' energy: -67.879 flat angles C4'-P-C4' energy: -67.559 flat angles P-C4'-P energy: -51.589 tors. eta vs tors. theta energy: -91.791 Dist. restrs. and SS energy: 5.310 (S_DIST_RNA) chem. 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: -1092.238687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.238687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.284263 (E_RNA) where: Base-Base interactions energy: -760.767 where: short stacking energy: -330.955 Base-Backbone interact. energy: 0.066 local terms energy: -338.582560 where: bonds (distance) C4'-P energy: -70.254 bonds (distance) P-C4' energy: -57.962 flat angles C4'-P-C4' energy: -64.485 flat angles P-C4'-P energy: -55.191 tors. eta vs tors. theta energy: -90.692 Dist. restrs. and SS energy: 7.046 (S_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: 77 Temperature: 1.000000 Total energy: -1056.753279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.753279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.492825 (E_RNA) where: Base-Base interactions energy: -728.887 where: short stacking energy: -305.802 Base-Backbone interact. energy: 1.913 local terms energy: -331.518698 where: bonds (distance) C4'-P energy: -60.528 bonds (distance) P-C4' energy: -53.683 flat angles C4'-P-C4' energy: -70.586 flat angles P-C4'-P energy: -53.250 tors. eta vs tors. theta energy: -93.472 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: 4, replica: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -970.461691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.461691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.548316 (E_RNA) where: Base-Base interactions energy: -659.318 where: short stacking energy: -284.547 Base-Backbone interact. energy: -0.791 local terms energy: -312.438610 where: bonds (distance) C4'-P energy: -69.533 bonds (distance) P-C4' energy: -56.459 flat angles C4'-P-C4' energy: -59.756 flat angles P-C4'-P energy: -44.070 tors. eta vs tors. theta energy: -82.621 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: 5, replica: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -955.622842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.622842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.208000 (E_RNA) where: Base-Base interactions energy: -642.489 where: short stacking energy: -283.725 Base-Backbone interact. energy: -0.377 local terms energy: -314.341419 where: bonds (distance) C4'-P energy: -68.191 bonds (distance) P-C4' energy: -58.126 flat angles C4'-P-C4' energy: -62.035 flat angles P-C4'-P energy: -50.157 tors. eta vs tors. theta energy: -75.832 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: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -914.556561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.556561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.392708 (E_RNA) where: Base-Base interactions energy: -628.424 where: short stacking energy: -266.532 Base-Backbone interact. energy: -0.049 local terms energy: -291.919092 where: bonds (distance) C4'-P energy: -56.591 bonds (distance) P-C4' energy: -47.977 flat angles C4'-P-C4' energy: -65.940 flat angles P-C4'-P energy: -44.988 tors. eta vs tors. theta energy: -76.424 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: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -896.799039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.799039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.365096 (E_RNA) where: Base-Base interactions energy: -602.891 where: short stacking energy: -258.174 Base-Backbone interact. energy: -0.854 local terms energy: -293.619896 where: bonds (distance) C4'-P energy: -59.839 bonds (distance) P-C4' energy: -59.721 flat angles C4'-P-C4' energy: -65.208 flat angles P-C4'-P energy: -38.414 tors. eta vs tors. theta energy: -70.439 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: 8, replica: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -860.433012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.433012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.618626 (E_RNA) where: Base-Base interactions energy: -578.964 where: short stacking energy: -245.863 Base-Backbone interact. energy: 3.453 local terms energy: -286.107079 where: bonds (distance) C4'-P energy: -45.681 bonds (distance) P-C4' energy: -52.503 flat angles C4'-P-C4' energy: -67.880 flat angles P-C4'-P energy: -47.473 tors. eta vs tors. theta energy: -72.570 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: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -803.400918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.400918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.518089 (E_RNA) where: Base-Base interactions energy: -566.385 where: short stacking energy: -241.820 Base-Backbone interact. energy: 0.091 local terms energy: -239.224335 where: bonds (distance) C4'-P energy: -66.595 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -51.386 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -51.425 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: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -707.246806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.246806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.547451 (E_RNA) where: Base-Base interactions energy: -488.050 where: short stacking energy: -209.113 Base-Backbone interact. energy: -1.311 local terms energy: -227.185878 where: bonds (distance) C4'-P energy: -48.004 bonds (distance) P-C4' energy: -52.843 flat angles C4'-P-C4' energy: -55.752 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 9.301 (S_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: 78 Temperature: 0.900000 Total energy: -1163.741026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.741026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.565068 (E_RNA) where: Base-Base interactions energy: -828.564 where: short stacking energy: -312.802 Base-Backbone interact. energy: -0.645 local terms energy: -340.356286 where: bonds (distance) C4'-P energy: -57.724 bonds (distance) P-C4' energy: -65.569 flat angles C4'-P-C4' energy: -68.418 flat angles P-C4'-P energy: -58.041 tors. eta vs tors. theta energy: -90.603 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: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1091.743072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.743072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.249415 (E_RNA) where: Base-Base interactions energy: -731.962 where: short stacking energy: -323.859 Base-Backbone interact. energy: -0.893 local terms energy: -366.394462 where: bonds (distance) C4'-P energy: -68.351 bonds (distance) P-C4' energy: -67.240 flat angles C4'-P-C4' energy: -72.875 flat angles P-C4'-P energy: -54.561 tors. eta vs tors. theta energy: -103.367 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: 3, replica: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1074.755774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.755774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.344992 (E_RNA) where: Base-Base interactions energy: -740.892 where: short stacking energy: -320.878 Base-Backbone interact. energy: 3.571 local terms energy: -339.024196 where: bonds (distance) C4'-P energy: -55.189 bonds (distance) P-C4' energy: -61.052 flat angles C4'-P-C4' energy: -69.943 flat angles P-C4'-P energy: -52.573 tors. eta vs tors. theta energy: -100.267 Dist. restrs. and SS energy: 1.589 (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: 78 Temperature: 1.050000 Total energy: -958.260038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.260038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.806360 (E_RNA) where: Base-Base interactions energy: -669.219 where: short stacking energy: -283.384 Base-Backbone interact. energy: 0.219 local terms energy: -291.806566 where: bonds (distance) C4'-P energy: -54.792 bonds (distance) P-C4' energy: -57.228 flat angles C4'-P-C4' energy: -62.788 flat angles P-C4'-P energy: -38.354 tors. eta vs tors. theta energy: -78.646 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. 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: -957.090854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.090854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.930201 (E_RNA) where: Base-Base interactions energy: -644.602 where: short stacking energy: -274.807 Base-Backbone interact. energy: -0.129 local terms energy: -314.199203 where: bonds (distance) C4'-P energy: -50.682 bonds (distance) P-C4' energy: -59.172 flat angles C4'-P-C4' energy: -73.225 flat angles P-C4'-P energy: -49.671 tors. eta vs tors. theta energy: -81.448 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -941.127236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.127236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.044439 (E_RNA) where: Base-Base interactions energy: -643.895 where: short stacking energy: -281.923 Base-Backbone interact. energy: -2.465 local terms energy: -300.684428 where: bonds (distance) C4'-P energy: -58.917 bonds (distance) P-C4' energy: -64.019 flat angles C4'-P-C4' energy: -58.872 flat angles P-C4'-P energy: -40.310 tors. eta vs tors. theta energy: -78.567 Dist. restrs. and SS energy: 5.917 (S_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: 78 Temperature: 1.200000 Total energy: -836.574099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.574099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.640497 (E_RNA) where: Base-Base interactions energy: -555.164 where: short stacking energy: -236.446 Base-Backbone interact. energy: -2.822 local terms energy: -279.654605 where: bonds (distance) C4'-P energy: -51.944 bonds (distance) P-C4' energy: -58.986 flat angles C4'-P-C4' energy: -67.381 flat angles P-C4'-P energy: -44.719 tors. eta vs tors. theta energy: -56.625 Dist. restrs. and SS energy: 1.066 (S_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: 78 Temperature: 1.250000 Total energy: -846.129427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.129427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.839403 (E_RNA) where: Base-Base interactions energy: -590.787 where: short stacking energy: -237.548 Base-Backbone interact. energy: -0.965 local terms energy: -255.086467 where: bonds (distance) C4'-P energy: -55.821 bonds (distance) P-C4' energy: -50.418 flat angles C4'-P-C4' energy: -56.655 flat angles P-C4'-P energy: -36.144 tors. eta vs tors. theta energy: -56.047 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: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -744.804499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.804499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.413756 (E_RNA) where: Base-Base interactions energy: -500.913 where: short stacking energy: -225.656 Base-Backbone interact. energy: -1.330 local terms energy: -249.171236 where: bonds (distance) C4'-P energy: -47.312 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -50.904 flat angles P-C4'-P energy: -49.956 tors. eta vs tors. theta energy: -59.655 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: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -731.498133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.498133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.603341 (E_RNA) where: Base-Base interactions energy: -501.638 where: short stacking energy: -213.215 Base-Backbone interact. energy: -1.297 local terms energy: -233.669234 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -39.107 flat angles C4'-P-C4' energy: -60.519 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -56.429 Dist. restrs. and SS energy: 5.105 (S_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: 79 Temperature: 0.900000 Total energy: -1142.203251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.203251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.486555 (E_RNA) where: Base-Base interactions energy: -823.665 where: short stacking energy: -309.452 Base-Backbone interact. energy: -1.169 local terms energy: -323.652188 where: bonds (distance) C4'-P energy: -52.917 bonds (distance) P-C4' energy: -63.392 flat angles C4'-P-C4' energy: -68.999 flat angles P-C4'-P energy: -51.339 tors. eta vs tors. theta energy: -87.006 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: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1099.090954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.090954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.382077 (E_RNA) where: Base-Base interactions energy: -750.796 where: short stacking energy: -335.196 Base-Backbone interact. energy: -1.556 local terms energy: -349.029372 where: bonds (distance) C4'-P energy: -55.731 bonds (distance) P-C4' energy: -59.265 flat angles C4'-P-C4' energy: -74.924 flat angles P-C4'-P energy: -55.946 tors. eta vs tors. theta energy: -103.163 Dist. restrs. and SS energy: 2.291 (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: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1060.275057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.275057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.303499 (E_RNA) where: Base-Base interactions energy: -716.013 where: short stacking energy: -318.505 Base-Backbone interact. energy: -0.351 local terms energy: -350.939823 where: bonds (distance) C4'-P energy: -71.486 bonds (distance) P-C4' energy: -61.459 flat angles C4'-P-C4' energy: -67.527 flat angles P-C4'-P energy: -53.730 tors. eta vs tors. theta energy: -96.738 Dist. restrs. and SS energy: 7.028 (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: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -953.009613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.009613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.745882 (E_RNA) where: Base-Base interactions energy: -637.751 where: short stacking energy: -270.895 Base-Backbone interact. energy: -0.404 local terms energy: -316.590766 where: bonds (distance) C4'-P energy: -57.855 bonds (distance) P-C4' energy: -62.095 flat angles C4'-P-C4' energy: -74.419 flat angles P-C4'-P energy: -47.346 tors. eta vs tors. theta energy: -74.876 Dist. restrs. and SS energy: 1.736 (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: 79 Temperature: 1.100000 Total energy: -921.697348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.697348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.394216 (E_RNA) where: Base-Base interactions energy: -625.344 where: short stacking energy: -259.586 Base-Backbone interact. energy: -0.467 local terms energy: -297.583614 where: bonds (distance) C4'-P energy: -64.796 bonds (distance) P-C4' energy: -53.472 flat angles C4'-P-C4' energy: -67.052 flat angles P-C4'-P energy: -35.975 tors. eta vs tors. theta energy: -76.288 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -927.199842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.199842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.340501 (E_RNA) where: Base-Base interactions energy: -639.635 where: short stacking energy: -272.194 Base-Backbone interact. energy: 0.358 local terms energy: -295.064268 where: bonds (distance) C4'-P energy: -58.980 bonds (distance) P-C4' energy: -50.116 flat angles C4'-P-C4' energy: -67.011 flat angles P-C4'-P energy: -40.934 tors. eta vs tors. theta energy: -78.024 Dist. restrs. and SS energy: 7.141 (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: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -841.709277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.709277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.572904 (E_RNA) where: Base-Base interactions energy: -586.967 where: short stacking energy: -237.556 Base-Backbone interact. energy: -1.232 local terms energy: -254.373842 where: bonds (distance) C4'-P energy: -39.144 bonds (distance) P-C4' energy: -57.849 flat angles C4'-P-C4' energy: -60.418 flat angles P-C4'-P energy: -40.999 tors. eta vs tors. theta energy: -55.964 Dist. restrs. and SS energy: 0.864 (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: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -861.064704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.064704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.313300 (E_RNA) where: Base-Base interactions energy: -589.009 where: short stacking energy: -253.345 Base-Backbone interact. energy: -1.242 local terms energy: -271.062264 where: bonds (distance) C4'-P energy: -53.931 bonds (distance) P-C4' energy: -52.881 flat angles C4'-P-C4' energy: -56.754 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -73.658 Dist. restrs. and SS energy: 0.249 (S_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: 79 Temperature: 1.300000 Total energy: -732.397559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.397559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.529054 (E_RNA) where: Base-Base interactions energy: -498.905 where: short stacking energy: -185.625 Base-Backbone interact. energy: -2.053 local terms energy: -236.571877 where: bonds (distance) C4'-P energy: -47.481 bonds (distance) P-C4' energy: -56.190 flat angles C4'-P-C4' energy: -55.424 flat angles P-C4'-P energy: -36.557 tors. eta vs tors. theta energy: -40.919 Dist. restrs. and SS energy: 5.131 (S_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: 79 Temperature: 1.350000 Total energy: -692.495818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.495818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.842126 (E_RNA) where: Base-Base interactions energy: -475.623 where: short stacking energy: -185.102 Base-Backbone interact. energy: -2.592 local terms energy: -223.627570 where: bonds (distance) C4'-P energy: -55.361 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -53.204 flat angles P-C4'-P energy: -38.326 tors. eta vs tors. theta energy: -30.161 Dist. restrs. and SS energy: 9.346 (S_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: 80 Temperature: 0.900000 Total energy: -1153.149631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.149631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.060138 (E_RNA) where: Base-Base interactions energy: -821.544 where: short stacking energy: -318.150 Base-Backbone interact. energy: -0.615 local terms energy: -337.901453 where: bonds (distance) C4'-P energy: -62.610 bonds (distance) P-C4' energy: -63.005 flat angles C4'-P-C4' energy: -71.346 flat angles P-C4'-P energy: -48.935 tors. eta vs tors. theta energy: -92.004 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: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1093.464922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.464922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.842392 (E_RNA) where: Base-Base interactions energy: -742.784 where: short stacking energy: -344.277 Base-Backbone interact. energy: -0.975 local terms energy: -352.082804 where: bonds (distance) C4'-P energy: -63.284 bonds (distance) P-C4' energy: -56.890 flat angles C4'-P-C4' energy: -80.097 flat angles P-C4'-P energy: -48.611 tors. eta vs tors. theta energy: -103.201 Dist. restrs. and SS energy: 2.377 (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: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -996.347939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.347939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.340516 (E_RNA) where: Base-Base interactions energy: -677.197 where: short stacking energy: -295.093 Base-Backbone interact. energy: -2.575 local terms energy: -318.567906 where: bonds (distance) C4'-P energy: -56.606 bonds (distance) P-C4' energy: -63.124 flat angles C4'-P-C4' energy: -67.387 flat angles P-C4'-P energy: -41.893 tors. eta vs tors. theta energy: -89.557 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: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1022.063036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.063036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.655539 (E_RNA) where: Base-Base interactions energy: -699.132 where: short stacking energy: -309.445 Base-Backbone interact. energy: -0.516 local terms energy: -328.007644 where: bonds (distance) C4'-P energy: -56.504 bonds (distance) P-C4' energy: -50.962 flat angles C4'-P-C4' energy: -72.699 flat angles P-C4'-P energy: -48.366 tors. eta vs tors. theta energy: -99.476 Dist. restrs. and SS energy: 5.593 (S_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: 80 Temperature: 1.100000 Total energy: -962.118846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.118846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.767901 (E_RNA) where: Base-Base interactions energy: -656.457 where: short stacking energy: -289.692 Base-Backbone interact. energy: -1.228 local terms energy: -311.082217 where: bonds (distance) C4'-P energy: -66.272 bonds (distance) P-C4' energy: -60.723 flat angles C4'-P-C4' energy: -64.242 flat angles P-C4'-P energy: -40.299 tors. eta vs tors. theta energy: -79.546 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: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -936.529823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.529823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.276650 (E_RNA) where: Base-Base interactions energy: -650.317 where: short stacking energy: -283.818 Base-Backbone interact. energy: 2.114 local terms energy: -290.073888 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -54.601 flat angles C4'-P-C4' energy: -59.834 flat angles P-C4'-P energy: -44.919 tors. eta vs tors. theta energy: -84.314 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: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -843.766326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.766326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.323324 (E_RNA) where: Base-Base interactions energy: -568.410 where: short stacking energy: -234.529 Base-Backbone interact. energy: -1.422 local terms energy: -274.491557 where: bonds (distance) C4'-P energy: -56.037 bonds (distance) P-C4' energy: -54.075 flat angles C4'-P-C4' energy: -55.787 flat angles P-C4'-P energy: -41.361 tors. eta vs tors. theta energy: -67.232 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: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -858.157592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.157592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.918822 (E_RNA) where: Base-Base interactions energy: -578.404 where: short stacking energy: -246.325 Base-Backbone interact. energy: -0.370 local terms energy: -280.144852 where: bonds (distance) C4'-P energy: -53.858 bonds (distance) P-C4' energy: -58.755 flat angles C4'-P-C4' energy: -60.688 flat angles P-C4'-P energy: -41.636 tors. eta vs tors. theta energy: -65.207 Dist. restrs. and SS energy: 0.761 (S_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: 80 Temperature: 1.300000 Total energy: -736.494990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.494990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.272046 (E_RNA) where: Base-Base interactions energy: -498.458 where: short stacking energy: -221.747 Base-Backbone interact. energy: -0.145 local terms energy: -239.668934 where: bonds (distance) C4'-P energy: -53.662 bonds (distance) P-C4' energy: -40.481 flat angles C4'-P-C4' energy: -57.093 flat angles P-C4'-P energy: -40.166 tors. eta vs tors. theta energy: -48.268 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: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -711.521807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.521807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.133210 (E_RNA) where: Base-Base interactions energy: -484.895 where: short stacking energy: -198.576 Base-Backbone interact. energy: 3.250 local terms energy: -234.488664 where: bonds (distance) C4'-P energy: -50.442 bonds (distance) P-C4' energy: -47.300 flat angles C4'-P-C4' energy: -62.497 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -59.920 Dist. restrs. and SS energy: 4.611 (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: 81 Temperature: 0.900000 Total energy: -1150.766241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.766241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.293914 (E_RNA) where: Base-Base interactions energy: -821.632 where: short stacking energy: -320.827 Base-Backbone interact. energy: 0.970 local terms energy: -334.631703 where: bonds (distance) C4'-P energy: -65.506 bonds (distance) P-C4' energy: -59.056 flat angles C4'-P-C4' energy: -71.865 flat angles P-C4'-P energy: -51.195 tors. eta vs tors. theta energy: -87.010 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: 2, replica: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1086.091261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.091261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.105550 (E_RNA) where: Base-Base interactions energy: -737.394 where: short stacking energy: -310.487 Base-Backbone interact. energy: -1.724 local terms energy: -348.988165 where: bonds (distance) C4'-P energy: -63.610 bonds (distance) P-C4' energy: -71.568 flat angles C4'-P-C4' energy: -75.303 flat angles P-C4'-P energy: -49.238 tors. eta vs tors. theta energy: -89.269 Dist. restrs. and SS energy: 2.014 (S_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: 81 Temperature: 1.000000 Total energy: -1003.155385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.155385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.961661 (E_RNA) where: Base-Base interactions energy: -681.613 where: short stacking energy: -295.083 Base-Backbone interact. energy: -0.610 local terms energy: -322.738467 where: bonds (distance) C4'-P energy: -55.189 bonds (distance) P-C4' energy: -69.443 flat angles C4'-P-C4' energy: -71.788 flat angles P-C4'-P energy: -40.789 tors. eta vs tors. theta energy: -85.530 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1055.321853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.321853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.295364 (E_RNA) where: Base-Base interactions energy: -717.883 where: short stacking energy: -316.027 Base-Backbone interact. energy: -0.971 local terms energy: -342.440969 where: bonds (distance) C4'-P energy: -60.024 bonds (distance) P-C4' energy: -68.737 flat angles C4'-P-C4' energy: -72.501 flat angles P-C4'-P energy: -47.907 tors. eta vs tors. theta energy: -93.273 Dist. restrs. and SS energy: 5.974 (S_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: 81 Temperature: 1.100000 Total energy: -938.799200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.799200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.601951 (E_RNA) where: Base-Base interactions energy: -638.214 where: short stacking energy: -268.781 Base-Backbone interact. energy: -1.985 local terms energy: -305.403283 where: bonds (distance) C4'-P energy: -58.493 bonds (distance) P-C4' energy: -57.371 flat angles C4'-P-C4' energy: -63.618 flat angles P-C4'-P energy: -46.472 tors. eta vs tors. theta energy: -79.450 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: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -941.373261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.373261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.327970 (E_RNA) where: Base-Base interactions energy: -624.964 where: short stacking energy: -262.853 Base-Backbone interact. energy: -0.396 local terms energy: -317.968011 where: bonds (distance) C4'-P energy: -65.848 bonds (distance) P-C4' energy: -68.619 flat angles C4'-P-C4' energy: -62.798 flat angles P-C4'-P energy: -44.545 tors. eta vs tors. theta energy: -76.158 Dist. restrs. and SS energy: 1.955 (S_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: 81 Temperature: 1.200000 Total energy: -858.171873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.171873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.637614 (E_RNA) where: Base-Base interactions energy: -576.073 where: short stacking energy: -254.980 Base-Backbone interact. energy: -1.221 local terms energy: -283.343100 where: bonds (distance) C4'-P energy: -55.435 bonds (distance) P-C4' energy: -63.962 flat angles C4'-P-C4' energy: -60.172 flat angles P-C4'-P energy: -33.547 tors. eta vs tors. theta energy: -70.227 Dist. restrs. and SS energy: 2.466 (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: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -846.049464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.049464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.568083 (E_RNA) where: Base-Base interactions energy: -574.004 where: short stacking energy: -249.459 Base-Backbone interact. energy: 5.110 local terms energy: -277.674307 where: bonds (distance) C4'-P energy: -56.066 bonds (distance) P-C4' energy: -56.167 flat angles C4'-P-C4' energy: -61.309 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -75.440 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: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -756.083521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.083521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.017055 (E_RNA) where: Base-Base interactions energy: -505.348 where: short stacking energy: -215.523 Base-Backbone interact. energy: -1.626 local terms energy: -251.042702 where: bonds (distance) C4'-P energy: -49.322 bonds (distance) P-C4' energy: -54.982 flat angles C4'-P-C4' energy: -54.387 flat angles P-C4'-P energy: -38.142 tors. eta vs tors. theta energy: -54.210 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: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -715.130290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.130290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.612470 (E_RNA) where: Base-Base interactions energy: -483.026 where: short stacking energy: -183.421 Base-Backbone interact. energy: -1.256 local terms energy: -234.329861 where: bonds (distance) C4'-P energy: -46.694 bonds (distance) P-C4' energy: -60.078 flat angles C4'-P-C4' energy: -65.623 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -34.390 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: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1168.073763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.073763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.078151 (E_RNA) where: Base-Base interactions energy: -849.111 where: short stacking energy: -325.093 Base-Backbone interact. energy: 5.068 local terms energy: -331.034487 where: bonds (distance) C4'-P energy: -58.756 bonds (distance) P-C4' energy: -66.710 flat angles C4'-P-C4' energy: -70.267 flat angles P-C4'-P energy: -45.757 tors. eta vs tors. theta energy: -89.545 Dist. restrs. and SS energy: 7.004 (S_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: 82 Temperature: 0.950000 Total energy: -1071.558366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.558366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.370376 (E_RNA) where: Base-Base interactions energy: -731.211 where: short stacking energy: -313.478 Base-Backbone interact. energy: -1.490 local terms energy: -340.668863 where: bonds (distance) C4'-P energy: -59.441 bonds (distance) P-C4' energy: -67.174 flat angles C4'-P-C4' energy: -74.758 flat angles P-C4'-P energy: -53.374 tors. eta vs tors. theta energy: -85.922 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1087.505829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.505829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.701104 (E_RNA) where: Base-Base interactions energy: -757.050 where: short stacking energy: -330.123 Base-Backbone interact. energy: -0.897 local terms energy: -335.753682 where: bonds (distance) C4'-P energy: -54.341 bonds (distance) P-C4' energy: -69.416 flat angles C4'-P-C4' energy: -67.992 flat angles P-C4'-P energy: -42.915 tors. eta vs tors. theta energy: -101.089 Dist. restrs. and SS energy: 6.195 (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: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -981.520959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.520959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.470148 (E_RNA) where: Base-Base interactions energy: -662.090 where: short stacking energy: -292.686 Base-Backbone interact. energy: -0.324 local terms energy: -321.056266 where: bonds (distance) C4'-P energy: -53.768 bonds (distance) P-C4' energy: -64.929 flat angles C4'-P-C4' energy: -69.647 flat angles P-C4'-P energy: -39.434 tors. eta vs tors. theta energy: -93.278 Dist. restrs. and SS energy: 1.949 (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: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -949.372239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.372239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.319619 (E_RNA) where: Base-Base interactions energy: -646.909 where: short stacking energy: -287.711 Base-Backbone interact. energy: 0.439 local terms energy: -307.849905 where: bonds (distance) C4'-P energy: -58.453 bonds (distance) P-C4' energy: -58.749 flat angles C4'-P-C4' energy: -57.765 flat angles P-C4'-P energy: -50.922 tors. eta vs tors. theta energy: -81.961 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: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -938.816295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.816295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.772523 (E_RNA) where: Base-Base interactions energy: -632.408 where: short stacking energy: -277.397 Base-Backbone interact. energy: -0.908 local terms energy: -307.457177 where: bonds (distance) C4'-P energy: -59.727 bonds (distance) P-C4' energy: -60.919 flat angles C4'-P-C4' energy: -63.285 flat angles P-C4'-P energy: -49.398 tors. eta vs tors. theta energy: -74.128 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: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -884.597337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.597337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.008231 (E_RNA) where: Base-Base interactions energy: -599.426 where: short stacking energy: -267.871 Base-Backbone interact. energy: -0.452 local terms energy: -285.130542 where: bonds (distance) C4'-P energy: -55.709 bonds (distance) P-C4' energy: -52.298 flat angles C4'-P-C4' energy: -70.765 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -73.450 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: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -827.756232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.756232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.474243 (E_RNA) where: Base-Base interactions energy: -550.445 where: short stacking energy: -228.642 Base-Backbone interact. energy: -1.828 local terms energy: -277.201155 where: bonds (distance) C4'-P energy: -49.340 bonds (distance) P-C4' energy: -57.085 flat angles C4'-P-C4' energy: -64.309 flat angles P-C4'-P energy: -40.418 tors. eta vs tors. theta energy: -66.049 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: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -771.232866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.232866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.223771 (E_RNA) where: Base-Base interactions energy: -536.586 where: short stacking energy: -227.382 Base-Backbone interact. energy: 0.536 local terms energy: -237.174036 where: bonds (distance) C4'-P energy: -52.087 bonds (distance) P-C4' energy: -49.162 flat angles C4'-P-C4' energy: -53.833 flat angles P-C4'-P energy: -35.578 tors. eta vs tors. theta energy: -46.514 Dist. restrs. and SS energy: 1.991 (S_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: 82 Temperature: 1.350000 Total energy: -704.313477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.313477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.189226 (E_RNA) where: Base-Base interactions energy: -476.466 where: short stacking energy: -188.268 Base-Backbone interact. energy: -1.548 local terms energy: -228.175451 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -50.936 flat angles C4'-P-C4' energy: -57.453 flat angles P-C4'-P energy: -36.392 tors. eta vs tors. theta energy: -36.407 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: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1148.326382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.326382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.152153 (E_RNA) where: Base-Base interactions energy: -829.977 where: short stacking energy: -328.190 Base-Backbone interact. energy: -0.644 local terms energy: -323.531139 where: bonds (distance) C4'-P energy: -55.425 bonds (distance) P-C4' energy: -59.977 flat angles C4'-P-C4' energy: -69.047 flat angles P-C4'-P energy: -48.834 tors. eta vs tors. theta energy: -90.248 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: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1091.765499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.765499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.092658 (E_RNA) where: Base-Base interactions energy: -745.957 where: short stacking energy: -334.695 Base-Backbone interact. energy: -0.598 local terms energy: -351.538226 where: bonds (distance) C4'-P energy: -63.406 bonds (distance) P-C4' energy: -67.561 flat angles C4'-P-C4' energy: -75.061 flat angles P-C4'-P energy: -47.215 tors. eta vs tors. theta energy: -98.296 Dist. restrs. and SS energy: 6.327 (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: 9 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1070.486714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.486714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.554627 (E_RNA) where: Base-Base interactions energy: -743.603 where: short stacking energy: -321.079 Base-Backbone interact. energy: -0.994 local terms energy: -327.957698 where: bonds (distance) C4'-P energy: -67.774 bonds (distance) P-C4' energy: -60.432 flat angles C4'-P-C4' energy: -60.295 flat angles P-C4'-P energy: -42.890 tors. eta vs tors. theta energy: -96.566 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. 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: -944.558907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.558907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.335116 (E_RNA) where: Base-Base interactions energy: -639.870 where: short stacking energy: -266.908 Base-Backbone interact. energy: 3.848 local terms energy: -310.312963 where: bonds (distance) C4'-P energy: -62.372 bonds (distance) P-C4' energy: -53.091 flat angles C4'-P-C4' energy: -73.679 flat angles P-C4'-P energy: -51.509 tors. eta vs tors. theta energy: -69.663 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: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -966.456033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.456033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.672310 (E_RNA) where: Base-Base interactions energy: -656.575 where: short stacking energy: -275.381 Base-Backbone interact. energy: -0.582 local terms energy: -315.515252 where: bonds (distance) C4'-P energy: -56.951 bonds (distance) P-C4' energy: -73.333 flat angles C4'-P-C4' energy: -61.678 flat angles P-C4'-P energy: -38.406 tors. eta vs tors. theta energy: -85.147 Dist. restrs. and SS energy: 6.216 (S_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: -914.687139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.687139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.516967 (E_RNA) where: Base-Base interactions energy: -635.187 where: short stacking energy: -251.994 Base-Backbone interact. energy: -1.571 local terms energy: -279.758557 where: bonds (distance) C4'-P energy: -50.663 bonds (distance) P-C4' energy: -52.067 flat angles C4'-P-C4' energy: -68.010 flat angles P-C4'-P energy: -40.298 tors. eta vs tors. theta energy: -68.720 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: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -892.965764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.965764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.802755 (E_RNA) where: Base-Base interactions energy: -574.901 where: short stacking energy: -247.457 Base-Backbone interact. energy: -0.061 local terms energy: -318.840281 where: bonds (distance) C4'-P energy: -59.388 bonds (distance) P-C4' energy: -64.833 flat angles C4'-P-C4' energy: -69.227 flat angles P-C4'-P energy: -46.065 tors. eta vs tors. theta energy: -79.327 Dist. restrs. and SS energy: 0.837 (S_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: 83 Temperature: 1.250000 Total energy: -847.712850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.712850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.096817 (E_RNA) where: Base-Base interactions energy: -569.933 where: short stacking energy: -229.625 Base-Backbone interact. energy: 0.144 local terms energy: -280.308543 where: bonds (distance) C4'-P energy: -67.819 bonds (distance) P-C4' energy: -42.104 flat angles C4'-P-C4' energy: -61.096 flat angles P-C4'-P energy: -44.095 tors. eta vs tors. theta energy: -65.195 Dist. restrs. and SS energy: 2.384 (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: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -744.191087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.191087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.255945 (E_RNA) where: Base-Base interactions energy: -489.177 where: short stacking energy: -205.316 Base-Backbone interact. energy: -0.614 local terms energy: -258.465110 where: bonds (distance) C4'-P energy: -57.865 bonds (distance) P-C4' energy: -54.743 flat angles C4'-P-C4' energy: -58.080 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -57.885 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: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -703.837848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.837848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.586809 (E_RNA) where: Base-Base interactions energy: -491.416 where: short stacking energy: -202.124 Base-Backbone interact. energy: -1.679 local terms energy: -214.491376 where: bonds (distance) C4'-P energy: -48.112 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -47.936 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: 3.749 (S_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: 84 Temperature: 0.900000 Total energy: -1139.193532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.193532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.827691 (E_RNA) where: Base-Base interactions energy: -811.093 where: short stacking energy: -316.377 Base-Backbone interact. energy: -0.216 local terms energy: -333.518940 where: bonds (distance) C4'-P energy: -54.427 bonds (distance) P-C4' energy: -73.068 flat angles C4'-P-C4' energy: -60.429 flat angles P-C4'-P energy: -53.109 tors. eta vs tors. theta energy: -92.486 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: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1131.861887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.861887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.990751 (E_RNA) where: Base-Base interactions energy: -774.899 where: short stacking energy: -332.778 Base-Backbone interact. energy: -1.290 local terms energy: -361.801247 where: bonds (distance) C4'-P energy: -68.079 bonds (distance) P-C4' energy: -64.232 flat angles C4'-P-C4' energy: -76.586 flat angles P-C4'-P energy: -50.337 tors. eta vs tors. theta energy: -102.567 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: 3, replica: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1061.028212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.028212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.217863 (E_RNA) where: Base-Base interactions energy: -741.672 where: short stacking energy: -309.390 Base-Backbone interact. energy: -0.662 local terms energy: -320.884088 where: bonds (distance) C4'-P energy: -61.719 bonds (distance) P-C4' energy: -60.324 flat angles C4'-P-C4' energy: -73.593 flat angles P-C4'-P energy: -40.175 tors. eta vs tors. theta energy: -85.072 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: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -951.578970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.578970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.226439 (E_RNA) where: Base-Base interactions energy: -644.977 where: short stacking energy: -261.899 Base-Backbone interact. energy: -0.953 local terms energy: -307.296243 where: bonds (distance) C4'-P energy: -54.283 bonds (distance) P-C4' energy: -63.274 flat angles C4'-P-C4' energy: -72.759 flat angles P-C4'-P energy: -42.376 tors. eta vs tors. theta energy: -74.604 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: 5, replica: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -953.154824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.154824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.219510 (E_RNA) where: Base-Base interactions energy: -670.510 where: short stacking energy: -266.166 Base-Backbone interact. energy: -1.499 local terms energy: -287.210525 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -54.422 flat angles C4'-P-C4' energy: -64.569 flat angles P-C4'-P energy: -50.572 tors. eta vs tors. theta energy: -77.052 Dist. restrs. and SS energy: 6.065 (S_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: -901.396434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.396434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.809376 (E_RNA) where: Base-Base interactions energy: -621.124 where: short stacking energy: -264.565 Base-Backbone interact. energy: -1.787 local terms energy: -279.898215 where: bonds (distance) C4'-P energy: -51.606 bonds (distance) P-C4' energy: -58.327 flat angles C4'-P-C4' energy: -62.215 flat angles P-C4'-P energy: -40.046 tors. eta vs tors. theta energy: -67.703 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: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -877.701025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.701025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.268790 (E_RNA) where: Base-Base interactions energy: -603.821 where: short stacking energy: -262.847 Base-Backbone interact. energy: -1.903 local terms energy: -274.544703 where: bonds (distance) C4'-P energy: -53.572 bonds (distance) P-C4' energy: -59.524 flat angles C4'-P-C4' energy: -58.979 flat angles P-C4'-P energy: -38.201 tors. eta vs tors. theta energy: -64.269 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: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -883.783591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.783591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.259286 (E_RNA) where: Base-Base interactions energy: -620.110 where: short stacking energy: -264.141 Base-Backbone interact. energy: -0.562 local terms energy: -264.586703 where: bonds (distance) C4'-P energy: -36.056 bonds (distance) P-C4' energy: -40.974 flat angles C4'-P-C4' energy: -64.497 flat angles P-C4'-P energy: -52.803 tors. eta vs tors. theta energy: -70.257 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: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -777.215117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.215117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.472105 (E_RNA) where: Base-Base interactions energy: -522.499 where: short stacking energy: -219.541 Base-Backbone interact. energy: 1.286 local terms energy: -263.259317 where: bonds (distance) C4'-P energy: -54.267 bonds (distance) P-C4' energy: -57.440 flat angles C4'-P-C4' energy: -62.822 flat angles P-C4'-P energy: -41.414 tors. eta vs tors. theta energy: -47.316 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: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -727.192558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.192558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.858467 (E_RNA) where: Base-Base interactions energy: -476.730 where: short stacking energy: -185.215 Base-Backbone interact. energy: 2.110 local terms energy: -255.238427 where: bonds (distance) C4'-P energy: -60.473 bonds (distance) P-C4' energy: -68.613 flat angles C4'-P-C4' energy: -54.049 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -42.918 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: 1, replica: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1139.004947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.004947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.181710 (E_RNA) where: Base-Base interactions energy: -820.985 where: short stacking energy: -305.973 Base-Backbone interact. energy: -1.626 local terms energy: -321.570386 where: bonds (distance) C4'-P energy: -59.643 bonds (distance) P-C4' energy: -68.772 flat angles C4'-P-C4' energy: -62.635 flat angles P-C4'-P energy: -42.588 tors. eta vs tors. theta energy: -87.932 Dist. restrs. and SS energy: 5.177 (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: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1110.402321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.402321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.673228 (E_RNA) where: Base-Base interactions energy: -768.218 where: short stacking energy: -334.394 Base-Backbone interact. energy: -0.101 local terms energy: -349.354682 where: bonds (distance) C4'-P energy: -57.986 bonds (distance) P-C4' energy: -62.372 flat angles C4'-P-C4' energy: -72.969 flat angles P-C4'-P energy: -51.093 tors. eta vs tors. theta energy: -104.934 Dist. restrs. and SS energy: 7.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1051.359224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.359224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.300134 (E_RNA) where: Base-Base interactions energy: -727.507 where: short stacking energy: -314.888 Base-Backbone interact. energy: -0.225 local terms energy: -325.567842 where: bonds (distance) C4'-P energy: -55.318 bonds (distance) P-C4' energy: -62.475 flat angles C4'-P-C4' energy: -74.680 flat angles P-C4'-P energy: -41.659 tors. eta vs tors. theta energy: -91.436 Dist. restrs. and SS energy: 1.941 (S_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: 85 Temperature: 1.050000 Total energy: -972.085153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.085153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.200376 (E_RNA) where: Base-Base interactions energy: -660.258 where: short stacking energy: -300.806 Base-Backbone interact. energy: -0.338 local terms energy: -316.604657 where: bonds (distance) C4'-P energy: -57.424 bonds (distance) P-C4' energy: -55.585 flat angles C4'-P-C4' energy: -64.052 flat angles P-C4'-P energy: -43.359 tors. eta vs tors. theta energy: -96.184 Dist. restrs. and SS energy: 5.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -953.834939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.834939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.030254 (E_RNA) where: Base-Base interactions energy: -655.709 where: short stacking energy: -279.217 Base-Backbone interact. energy: -1.357 local terms energy: -298.964161 where: bonds (distance) C4'-P energy: -50.085 bonds (distance) P-C4' energy: -56.419 flat angles C4'-P-C4' energy: -62.332 flat angles P-C4'-P energy: -52.064 tors. eta vs tors. theta energy: -78.063 Dist. restrs. and SS energy: 2.195 (S_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: -916.520458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.520458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.670603 (E_RNA) where: Base-Base interactions energy: -640.352 where: short stacking energy: -248.261 Base-Backbone interact. energy: 1.749 local terms energy: -279.067653 where: bonds (distance) C4'-P energy: -61.331 bonds (distance) P-C4' energy: -51.884 flat angles C4'-P-C4' energy: -64.320 flat angles P-C4'-P energy: -40.439 tors. eta vs tors. theta energy: -61.094 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: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -881.232119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.232119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.268990 (E_RNA) where: Base-Base interactions energy: -591.907 where: short stacking energy: -262.439 Base-Backbone interact. energy: -0.960 local terms energy: -293.402467 where: bonds (distance) C4'-P energy: -58.684 bonds (distance) P-C4' energy: -54.184 flat angles C4'-P-C4' energy: -58.907 flat angles P-C4'-P energy: -43.324 tors. eta vs tors. theta energy: -78.303 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: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -847.119311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.119311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.457426 (E_RNA) where: Base-Base interactions energy: -580.646 where: short stacking energy: -249.708 Base-Backbone interact. energy: -0.086 local terms energy: -268.725949 where: bonds (distance) C4'-P energy: -44.541 bonds (distance) P-C4' energy: -59.914 flat angles C4'-P-C4' energy: -58.128 flat angles P-C4'-P energy: -37.901 tors. eta vs tors. theta energy: -68.241 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: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -831.941036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.941036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.914946 (E_RNA) where: Base-Base interactions energy: -566.005 where: short stacking energy: -246.768 Base-Backbone interact. energy: -2.391 local terms energy: -271.519109 where: bonds (distance) C4'-P energy: -54.422 bonds (distance) P-C4' energy: -47.130 flat angles C4'-P-C4' energy: -60.399 flat angles P-C4'-P energy: -36.681 tors. eta vs tors. theta energy: -72.886 Dist. restrs. and SS energy: 7.974 (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: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -701.964702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.964702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.908884 (E_RNA) where: Base-Base interactions energy: -479.787 where: short stacking energy: -201.371 Base-Backbone interact. energy: -0.249 local terms energy: -225.873394 where: bonds (distance) C4'-P energy: -49.936 bonds (distance) P-C4' energy: -48.292 flat angles C4'-P-C4' energy: -48.515 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -48.439 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: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1137.660641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.660641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.305514 (E_RNA) where: Base-Base interactions energy: -808.414 where: short stacking energy: -309.096 Base-Backbone interact. energy: -0.346 local terms energy: -334.545175 where: bonds (distance) C4'-P energy: -67.601 bonds (distance) P-C4' energy: -63.420 flat angles C4'-P-C4' energy: -72.872 flat angles P-C4'-P energy: -42.571 tors. eta vs tors. theta energy: -88.082 Dist. restrs. and SS energy: 5.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1113.749582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.749582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.528006 (E_RNA) where: Base-Base interactions energy: -767.978 where: short stacking energy: -334.247 Base-Backbone interact. energy: -0.658 local terms energy: -351.891153 where: bonds (distance) C4'-P energy: -58.326 bonds (distance) P-C4' energy: -58.163 flat angles C4'-P-C4' energy: -71.790 flat angles P-C4'-P energy: -56.202 tors. eta vs tors. theta energy: -107.410 Dist. restrs. and SS energy: 6.778 (S_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: 86 Temperature: 1.000000 Total energy: -1078.898964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.898964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.586835 (E_RNA) where: Base-Base interactions energy: -751.955 where: short stacking energy: -324.055 Base-Backbone interact. energy: 0.082 local terms energy: -328.714144 where: bonds (distance) C4'-P energy: -65.113 bonds (distance) P-C4' energy: -61.576 flat angles C4'-P-C4' energy: -72.571 flat angles P-C4'-P energy: -39.579 tors. eta vs tors. theta energy: -89.874 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: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -985.976473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.976473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.230773 (E_RNA) where: Base-Base interactions energy: -664.963 where: short stacking energy: -296.611 Base-Backbone interact. energy: -0.726 local terms energy: -324.541687 where: bonds (distance) C4'-P energy: -54.579 bonds (distance) P-C4' energy: -63.974 flat angles C4'-P-C4' energy: -65.118 flat angles P-C4'-P energy: -48.204 tors. eta vs tors. theta energy: -92.667 Dist. restrs. and SS energy: 4.254 (S_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: -953.200390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.200390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.883884 (E_RNA) where: Base-Base interactions energy: -676.815 where: short stacking energy: -274.620 Base-Backbone interact. energy: -0.233 local terms energy: -277.835620 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -62.996 flat angles C4'-P-C4' energy: -68.604 flat angles P-C4'-P energy: -37.028 tors. eta vs tors. theta energy: -73.681 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: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -926.318163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.318163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.542228 (E_RNA) where: Base-Base interactions energy: -642.015 where: short stacking energy: -278.341 Base-Backbone interact. energy: -0.509 local terms energy: -286.018461 where: bonds (distance) C4'-P energy: -52.317 bonds (distance) P-C4' energy: -64.840 flat angles C4'-P-C4' energy: -57.297 flat angles P-C4'-P energy: -39.354 tors. eta vs tors. theta energy: -72.210 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: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -882.855141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.855141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.484625 (E_RNA) where: Base-Base interactions energy: -584.963 where: short stacking energy: -242.577 Base-Backbone interact. energy: 0.039 local terms energy: -302.560213 where: bonds (distance) C4'-P energy: -62.546 bonds (distance) P-C4' energy: -64.391 flat angles C4'-P-C4' energy: -61.467 flat angles P-C4'-P energy: -40.864 tors. eta vs tors. theta energy: -73.293 Dist. restrs. and SS energy: 4.629 (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: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -864.423397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.423397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.948911 (E_RNA) where: Base-Base interactions energy: -584.883 where: short stacking energy: -244.218 Base-Backbone interact. energy: -1.193 local terms energy: -280.872176 where: bonds (distance) C4'-P energy: -47.938 bonds (distance) P-C4' energy: -53.745 flat angles C4'-P-C4' energy: -68.248 flat angles P-C4'-P energy: -36.435 tors. eta vs tors. theta energy: -74.505 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -795.007200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.007200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.489366 (E_RNA) where: Base-Base interactions energy: -562.507 where: short stacking energy: -237.786 Base-Backbone interact. energy: -1.999 local terms energy: -236.983416 where: bonds (distance) C4'-P energy: -50.431 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -54.888 flat angles P-C4'-P energy: -36.355 tors. eta vs tors. theta energy: -53.511 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: 10, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -721.174460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.174460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.020403 (E_RNA) where: Base-Base interactions energy: -484.372 where: short stacking energy: -214.414 Base-Backbone interact. energy: 4.959 local terms energy: -247.608121 where: bonds (distance) C4'-P energy: -56.895 bonds (distance) P-C4' energy: -54.094 flat angles C4'-P-C4' energy: -59.415 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -49.673 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: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1153.537726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.537726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.820983 (E_RNA) where: Base-Base interactions energy: -811.866 where: short stacking energy: -323.638 Base-Backbone interact. energy: -2.520 local terms energy: -344.434366 where: bonds (distance) C4'-P energy: -64.005 bonds (distance) P-C4' energy: -65.186 flat angles C4'-P-C4' energy: -74.616 flat angles P-C4'-P energy: -48.806 tors. eta vs tors. theta energy: -91.822 Dist. restrs. and SS energy: 5.283 (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: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1148.200043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.200043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.501041 (E_RNA) where: Base-Base interactions energy: -803.732 where: short stacking energy: -342.416 Base-Backbone interact. energy: -2.071 local terms energy: -348.698089 where: bonds (distance) C4'-P energy: -63.338 bonds (distance) P-C4' energy: -69.569 flat angles C4'-P-C4' energy: -70.496 flat angles P-C4'-P energy: -46.107 tors. eta vs tors. theta energy: -99.189 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: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1100.729004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.729004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.523782 (E_RNA) where: Base-Base interactions energy: -772.889 where: short stacking energy: -323.488 Base-Backbone interact. energy: -0.289 local terms energy: -329.345440 where: bonds (distance) C4'-P energy: -59.733 bonds (distance) P-C4' energy: -58.313 flat angles C4'-P-C4' energy: -77.747 flat angles P-C4'-P energy: -40.629 tors. eta vs tors. theta energy: -92.923 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: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -971.387899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.387899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.918723 (E_RNA) where: Base-Base interactions energy: -665.306 where: short stacking energy: -293.488 Base-Backbone interact. energy: -2.206 local terms energy: -311.406480 where: bonds (distance) C4'-P energy: -55.212 bonds (distance) P-C4' energy: -64.719 flat angles C4'-P-C4' energy: -68.411 flat angles P-C4'-P energy: -42.475 tors. eta vs tors. theta energy: -80.590 Dist. restrs. and SS energy: 7.531 (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: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -964.927767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.927767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.158418 (E_RNA) where: Base-Base interactions energy: -653.040 where: short stacking energy: -262.765 Base-Backbone interact. energy: -2.180 local terms energy: -311.938544 where: bonds (distance) C4'-P energy: -63.381 bonds (distance) P-C4' energy: -57.367 flat angles C4'-P-C4' energy: -67.457 flat angles P-C4'-P energy: -52.246 tors. eta vs tors. theta energy: -71.488 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -923.993992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.993992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.782688 (E_RNA) where: Base-Base interactions energy: -625.303 where: short stacking energy: -259.862 Base-Backbone interact. energy: -2.055 local terms energy: -298.424945 where: bonds (distance) C4'-P energy: -61.572 bonds (distance) P-C4' energy: -58.266 flat angles C4'-P-C4' energy: -63.763 flat angles P-C4'-P energy: -46.654 tors. eta vs tors. theta energy: -68.170 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: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -859.218308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.218308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.313804 (E_RNA) where: Base-Base interactions energy: -593.286 where: short stacking energy: -236.699 Base-Backbone interact. energy: 0.868 local terms energy: -267.895355 where: bonds (distance) C4'-P energy: -46.279 bonds (distance) P-C4' energy: -60.024 flat angles C4'-P-C4' energy: -65.193 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -62.133 Dist. restrs. and SS energy: 1.095 (S_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: -865.912303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.912303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.644867 (E_RNA) where: Base-Base interactions energy: -595.544 where: short stacking energy: -249.528 Base-Backbone interact. energy: -0.513 local terms energy: -276.588015 where: bonds (distance) C4'-P energy: -46.391 bonds (distance) P-C4' energy: -56.293 flat angles C4'-P-C4' energy: -61.185 flat angles P-C4'-P energy: -43.221 tors. eta vs tors. theta energy: -69.498 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: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -849.739664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.739664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.045379 (E_RNA) where: Base-Base interactions energy: -601.352 where: short stacking energy: -243.797 Base-Backbone interact. energy: 0.597 local terms energy: -255.290110 where: bonds (distance) C4'-P energy: -50.065 bonds (distance) P-C4' energy: -57.920 flat angles C4'-P-C4' energy: -60.742 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -60.830 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: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -705.020647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.020647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.597982 (E_RNA) where: Base-Base interactions energy: -461.844 where: short stacking energy: -190.675 Base-Backbone interact. energy: -2.309 local terms energy: -249.445193 where: bonds (distance) C4'-P energy: -50.312 bonds (distance) P-C4' energy: -41.262 flat angles C4'-P-C4' energy: -69.908 flat angles P-C4'-P energy: -36.006 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: 8.577 (S_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: 88 Temperature: 0.900000 Total energy: -1166.370638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.370638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.422707 (E_RNA) where: Base-Base interactions energy: -834.778 where: short stacking energy: -326.508 Base-Backbone interact. energy: -1.371 local terms energy: -336.274512 where: bonds (distance) C4'-P energy: -63.008 bonds (distance) P-C4' energy: -57.545 flat angles C4'-P-C4' energy: -71.788 flat angles P-C4'-P energy: -52.124 tors. eta vs tors. theta energy: -91.811 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: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1157.453317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.453317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.685433 (E_RNA) where: Base-Base interactions energy: -796.721 where: short stacking energy: -338.215 Base-Backbone interact. energy: 0.598 local terms energy: -367.562875 where: bonds (distance) C4'-P energy: -62.794 bonds (distance) P-C4' energy: -71.748 flat angles C4'-P-C4' energy: -71.955 flat angles P-C4'-P energy: -54.406 tors. eta vs tors. theta energy: -106.659 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: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1072.873174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.873174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.373288 (E_RNA) where: Base-Base interactions energy: -743.002 where: short stacking energy: -324.707 Base-Backbone interact. energy: -1.240 local terms energy: -330.131633 where: bonds (distance) C4'-P energy: -49.059 bonds (distance) P-C4' energy: -64.427 flat angles C4'-P-C4' energy: -77.575 flat angles P-C4'-P energy: -41.805 tors. eta vs tors. theta energy: -97.266 Dist. restrs. and SS energy: 1.500 (S_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: 88 Temperature: 1.050000 Total energy: -999.035343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.035343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.093870 (E_RNA) where: Base-Base interactions energy: -672.266 where: short stacking energy: -305.856 Base-Backbone interact. energy: -1.050 local terms energy: -331.778078 where: bonds (distance) C4'-P energy: -59.700 bonds (distance) P-C4' energy: -62.275 flat angles C4'-P-C4' energy: -71.197 flat angles P-C4'-P energy: -51.977 tors. eta vs tors. theta energy: -86.629 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: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -936.610715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.610715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.600012 (E_RNA) where: Base-Base interactions energy: -637.043 where: short stacking energy: -273.771 Base-Backbone interact. energy: -0.409 local terms energy: -301.148263 where: bonds (distance) C4'-P energy: -55.574 bonds (distance) P-C4' energy: -60.685 flat angles C4'-P-C4' energy: -62.005 flat angles P-C4'-P energy: -45.791 tors. eta vs tors. theta energy: -77.093 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: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -955.864003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.864003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.529069 (E_RNA) where: Base-Base interactions energy: -647.116 where: short stacking energy: -268.827 Base-Backbone interact. energy: 0.542 local terms energy: -310.954990 where: bonds (distance) C4'-P energy: -49.742 bonds (distance) P-C4' energy: -58.537 flat angles C4'-P-C4' energy: -68.648 flat angles P-C4'-P energy: -46.528 tors. eta vs tors. theta energy: -87.500 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: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -913.102626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.102626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.481143 (E_RNA) where: Base-Base interactions energy: -623.210 where: short stacking energy: -261.226 Base-Backbone interact. energy: 0.146 local terms energy: -296.416971 where: bonds (distance) C4'-P energy: -60.918 bonds (distance) P-C4' energy: -63.005 flat angles C4'-P-C4' energy: -57.663 flat angles P-C4'-P energy: -39.438 tors. eta vs tors. theta energy: -75.393 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: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -857.711226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.711226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.180955 (E_RNA) where: Base-Base interactions energy: -592.341 where: short stacking energy: -248.911 Base-Backbone interact. energy: 1.560 local terms energy: -268.399600 where: bonds (distance) C4'-P energy: -58.339 bonds (distance) P-C4' energy: -55.452 flat angles C4'-P-C4' energy: -56.315 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -71.886 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: 9, replica: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -809.328654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.328654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.837512 (E_RNA) where: Base-Base interactions energy: -560.170 where: short stacking energy: -237.846 Base-Backbone interact. energy: -0.786 local terms energy: -254.881201 where: bonds (distance) C4'-P energy: -49.062 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -55.400 flat angles P-C4'-P energy: -38.252 tors. eta vs tors. theta energy: -68.898 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: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -701.289164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.289164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.970049 (E_RNA) where: Base-Base interactions energy: -454.502 where: short stacking energy: -206.632 Base-Backbone interact. energy: -0.953 local terms energy: -250.515028 where: bonds (distance) C4'-P energy: -46.381 bonds (distance) P-C4' energy: -60.608 flat angles C4'-P-C4' energy: -59.703 flat angles P-C4'-P energy: -39.586 tors. eta vs tors. theta energy: -44.237 Dist. restrs. and SS energy: 4.681 (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: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1159.342437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.342437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.985488 (E_RNA) where: Base-Base interactions energy: -825.764 where: short stacking energy: -306.400 Base-Backbone interact. energy: -2.106 local terms energy: -338.115809 where: bonds (distance) C4'-P energy: -54.938 bonds (distance) P-C4' energy: -64.277 flat angles C4'-P-C4' energy: -72.820 flat angles P-C4'-P energy: -47.226 tors. eta vs tors. theta energy: -98.855 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: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1165.192269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.192269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.107351 (E_RNA) where: Base-Base interactions energy: -821.602 where: short stacking energy: -340.841 Base-Backbone interact. energy: -0.179 local terms energy: -350.326802 where: bonds (distance) C4'-P energy: -64.766 bonds (distance) P-C4' energy: -60.167 flat angles C4'-P-C4' energy: -71.421 flat angles P-C4'-P energy: -51.279 tors. eta vs tors. theta energy: -102.693 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: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1056.552545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.552545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.687266 (E_RNA) where: Base-Base interactions energy: -731.344 where: short stacking energy: -304.005 Base-Backbone interact. energy: -0.111 local terms energy: -327.232807 where: bonds (distance) C4'-P energy: -54.173 bonds (distance) P-C4' energy: -63.728 flat angles C4'-P-C4' energy: -70.423 flat angles P-C4'-P energy: -48.719 tors. eta vs tors. theta energy: -90.190 Dist. restrs. and SS energy: 2.135 (S_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: 89 Temperature: 1.050000 Total energy: -998.512497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.512497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.603291 (E_RNA) where: Base-Base interactions energy: -664.268 where: short stacking energy: -314.743 Base-Backbone interact. energy: -1.738 local terms energy: -338.597158 where: bonds (distance) C4'-P energy: -66.118 bonds (distance) P-C4' energy: -63.686 flat angles C4'-P-C4' energy: -66.543 flat angles P-C4'-P energy: -49.375 tors. eta vs tors. theta energy: -92.876 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: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -942.715193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.715193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.543732 (E_RNA) where: Base-Base interactions energy: -626.787 where: short stacking energy: -270.063 Base-Backbone interact. energy: -1.799 local terms energy: -315.957249 where: bonds (distance) C4'-P energy: -65.801 bonds (distance) P-C4' energy: -60.557 flat angles C4'-P-C4' energy: -65.380 flat angles P-C4'-P energy: -48.155 tors. eta vs tors. theta energy: -76.065 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: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -919.977473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.977473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.723772 (E_RNA) where: Base-Base interactions energy: -623.996 where: short stacking energy: -276.365 Base-Backbone interact. energy: -0.235 local terms energy: -302.492375 where: bonds (distance) C4'-P energy: -55.633 bonds (distance) P-C4' energy: -56.306 flat angles C4'-P-C4' energy: -71.919 flat angles P-C4'-P energy: -37.437 tors. eta vs tors. theta energy: -81.198 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: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -857.792039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.792039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.583125 (E_RNA) where: Base-Base interactions energy: -601.729 where: short stacking energy: -249.698 Base-Backbone interact. energy: -0.402 local terms energy: -257.452116 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -47.607 flat angles C4'-P-C4' energy: -60.780 flat angles P-C4'-P energy: -34.257 tors. eta vs tors. theta energy: -70.003 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: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -849.187764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.187764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.817899 (E_RNA) where: Base-Base interactions energy: -576.879 where: short stacking energy: -242.734 Base-Backbone interact. energy: -1.305 local terms energy: -273.634720 where: bonds (distance) C4'-P energy: -53.883 bonds (distance) P-C4' energy: -63.183 flat angles C4'-P-C4' energy: -57.934 flat angles P-C4'-P energy: -31.172 tors. eta vs tors. theta energy: -67.462 Dist. restrs. and SS energy: 2.630 (S_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: 89 Temperature: 1.300000 Total energy: -818.043668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.043668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.383254 (E_RNA) where: Base-Base interactions energy: -567.859 where: short stacking energy: -242.196 Base-Backbone interact. energy: -1.806 local terms energy: -248.717668 where: bonds (distance) C4'-P energy: -57.684 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -56.221 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -59.507 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -709.979083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.979083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.308152 (E_RNA) where: Base-Base interactions energy: -467.395 where: short stacking energy: -190.144 Base-Backbone interact. energy: -1.924 local terms energy: -242.988283 where: bonds (distance) C4'-P energy: -33.649 bonds (distance) P-C4' energy: -63.741 flat angles C4'-P-C4' energy: -59.209 flat angles P-C4'-P energy: -38.994 tors. eta vs tors. theta energy: -47.395 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: 1, replica: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1160.969037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.969037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.298879 (E_RNA) where: Base-Base interactions energy: -823.347 where: short stacking energy: -320.321 Base-Backbone interact. energy: -0.673 local terms energy: -342.278853 where: bonds (distance) C4'-P energy: -68.275 bonds (distance) P-C4' energy: -61.495 flat angles C4'-P-C4' energy: -64.623 flat angles P-C4'-P energy: -51.596 tors. eta vs tors. theta energy: -96.290 Dist. restrs. and SS energy: 5.330 (S_DIST_RNA) chem. 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: -1154.816651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.816651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.701771 (E_RNA) where: Base-Base interactions energy: -807.551 where: short stacking energy: -330.871 Base-Backbone interact. energy: -0.053 local terms energy: -354.098012 where: bonds (distance) C4'-P energy: -59.085 bonds (distance) P-C4' energy: -64.243 flat angles C4'-P-C4' energy: -76.515 flat angles P-C4'-P energy: -53.935 tors. eta vs tors. theta energy: -100.321 Dist. restrs. and SS energy: 6.885 (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: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1067.048470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.048470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.849307 (E_RNA) where: Base-Base interactions energy: -742.516 where: short stacking energy: -318.620 Base-Backbone interact. energy: 0.919 local terms energy: -327.252026 where: bonds (distance) C4'-P energy: -57.653 bonds (distance) P-C4' energy: -60.756 flat angles C4'-P-C4' energy: -66.048 flat angles P-C4'-P energy: -47.007 tors. eta vs tors. theta energy: -95.788 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: 4, replica: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -985.594496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.594496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.128574 (E_RNA) where: Base-Base interactions energy: -675.975 where: short stacking energy: -293.590 Base-Backbone interact. energy: -1.837 local terms energy: -313.316358 where: bonds (distance) C4'-P energy: -49.890 bonds (distance) P-C4' energy: -64.341 flat angles C4'-P-C4' energy: -69.384 flat angles P-C4'-P energy: -45.407 tors. eta vs tors. theta energy: -84.295 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: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -923.819594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.819594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.975334 (E_RNA) where: Base-Base interactions energy: -620.808 where: short stacking energy: -271.089 Base-Backbone interact. energy: -1.366 local terms energy: -303.801574 where: bonds (distance) C4'-P energy: -61.170 bonds (distance) P-C4' energy: -66.134 flat angles C4'-P-C4' energy: -64.525 flat angles P-C4'-P energy: -39.458 tors. eta vs tors. theta energy: -72.515 Dist. restrs. and SS energy: 2.156 (S_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: 90 Temperature: 1.150000 Total energy: -932.971422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.971422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.448155 (E_RNA) where: Base-Base interactions energy: -656.224 where: short stacking energy: -273.841 Base-Backbone interact. energy: -0.202 local terms energy: -283.022389 where: bonds (distance) C4'-P energy: -52.577 bonds (distance) P-C4' energy: -48.703 flat angles C4'-P-C4' energy: -57.242 flat angles P-C4'-P energy: -46.148 tors. eta vs tors. theta energy: -78.352 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: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -890.921263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.921263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.546999 (E_RNA) where: Base-Base interactions energy: -607.070 where: short stacking energy: -244.870 Base-Backbone interact. energy: -3.223 local terms energy: -282.254597 where: bonds (distance) C4'-P energy: -48.971 bonds (distance) P-C4' energy: -53.263 flat angles C4'-P-C4' energy: -65.308 flat angles P-C4'-P energy: -45.800 tors. eta vs tors. theta energy: -68.913 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: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -872.021638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.021638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.487334 (E_RNA) where: Base-Base interactions energy: -612.330 where: short stacking energy: -251.286 Base-Backbone interact. energy: 0.203 local terms energy: -262.359843 where: bonds (distance) C4'-P energy: -47.882 bonds (distance) P-C4' energy: -61.306 flat angles C4'-P-C4' energy: -56.994 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -68.932 Dist. restrs. and SS energy: 2.466 (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: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -790.990947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.990947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.502432 (E_RNA) where: Base-Base interactions energy: -538.006 where: short stacking energy: -230.333 Base-Backbone interact. energy: 0.224 local terms energy: -255.720027 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -56.113 flat angles C4'-P-C4' energy: -56.384 flat angles P-C4'-P energy: -34.664 tors. eta vs tors. theta energy: -62.583 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: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -739.382772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.382772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.034583 (E_RNA) where: Base-Base interactions energy: -506.990 where: short stacking energy: -218.518 Base-Backbone interact. energy: 0.141 local terms energy: -246.186141 where: bonds (distance) C4'-P energy: -50.919 bonds (distance) P-C4' energy: -58.350 flat angles C4'-P-C4' energy: -48.247 flat angles P-C4'-P energy: -31.957 tors. eta vs tors. theta energy: -56.714 Dist. restrs. and SS energy: 13.652 (S_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: 91 Temperature: 0.900000 Total energy: -1157.413755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.413755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.805377 (E_RNA) where: Base-Base interactions energy: -819.028 where: short stacking energy: -330.948 Base-Backbone interact. energy: -3.103 local terms energy: -341.674461 where: bonds (distance) C4'-P energy: -56.649 bonds (distance) P-C4' energy: -75.759 flat angles C4'-P-C4' energy: -67.879 flat angles P-C4'-P energy: -49.885 tors. eta vs tors. theta energy: -91.502 Dist. restrs. and SS energy: 6.392 (S_DIST_RNA) chem. 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: -1135.485970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.485970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.093699 (E_RNA) where: Base-Base interactions energy: -780.875 where: short stacking energy: -311.928 Base-Backbone interact. energy: -0.705 local terms energy: -360.513785 where: bonds (distance) C4'-P energy: -73.102 bonds (distance) P-C4' energy: -68.477 flat angles C4'-P-C4' energy: -69.664 flat angles P-C4'-P energy: -52.439 tors. eta vs tors. theta energy: -96.831 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: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1081.278317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.278317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.154796 (E_RNA) where: Base-Base interactions energy: -757.087 where: short stacking energy: -345.164 Base-Backbone interact. energy: -0.478 local terms energy: -325.589913 where: bonds (distance) C4'-P energy: -55.301 bonds (distance) P-C4' energy: -54.280 flat angles C4'-P-C4' energy: -69.562 flat angles P-C4'-P energy: -48.054 tors. eta vs tors. theta energy: -98.393 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: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -985.880491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.880491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.868203 (E_RNA) where: Base-Base interactions energy: -681.701 where: short stacking energy: -271.329 Base-Backbone interact. energy: -1.852 local terms energy: -304.316010 where: bonds (distance) C4'-P energy: -68.520 bonds (distance) P-C4' energy: -51.921 flat angles C4'-P-C4' energy: -68.151 flat angles P-C4'-P energy: -44.746 tors. eta vs tors. theta energy: -70.977 Dist. restrs. and SS energy: 1.988 (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: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -945.787960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.787960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.051825 (E_RNA) where: Base-Base interactions energy: -641.791 where: short stacking energy: -273.133 Base-Backbone interact. energy: -1.143 local terms energy: -310.118489 where: bonds (distance) C4'-P energy: -55.598 bonds (distance) P-C4' energy: -65.136 flat angles C4'-P-C4' energy: -69.931 flat angles P-C4'-P energy: -50.027 tors. eta vs tors. theta energy: -69.427 Dist. restrs. and SS energy: 7.264 (S_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: 91 Temperature: 1.150000 Total energy: -936.560248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.560248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.967808 (E_RNA) where: Base-Base interactions energy: -656.684 where: short stacking energy: -275.778 Base-Backbone interact. energy: -0.715 local terms energy: -285.568830 where: bonds (distance) C4'-P energy: -65.848 bonds (distance) P-C4' energy: -53.069 flat angles C4'-P-C4' energy: -58.178 flat angles P-C4'-P energy: -34.017 tors. eta vs tors. theta energy: -74.457 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: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -884.380848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.380848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.455601 (E_RNA) where: Base-Base interactions energy: -612.340 where: short stacking energy: -254.005 Base-Backbone interact. energy: -0.189 local terms energy: -273.927421 where: bonds (distance) C4'-P energy: -49.361 bonds (distance) P-C4' energy: -55.747 flat angles C4'-P-C4' energy: -64.269 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -77.843 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: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -850.992479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.992479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.412142 (E_RNA) where: Base-Base interactions energy: -582.474 where: short stacking energy: -243.946 Base-Backbone interact. energy: -2.045 local terms energy: -267.892657 where: bonds (distance) C4'-P energy: -54.250 bonds (distance) P-C4' energy: -56.222 flat angles C4'-P-C4' energy: -57.529 flat angles P-C4'-P energy: -35.585 tors. eta vs tors. theta energy: -64.306 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -780.956972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.956972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.790497 (E_RNA) where: Base-Base interactions energy: -519.593 where: short stacking energy: -220.203 Base-Backbone interact. energy: -1.564 local terms energy: -260.633219 where: bonds (distance) C4'-P energy: -51.823 bonds (distance) P-C4' energy: -57.086 flat angles C4'-P-C4' energy: -55.893 flat angles P-C4'-P energy: -35.349 tors. eta vs tors. theta energy: -60.482 Dist. restrs. and SS energy: 0.834 (S_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: 91 Temperature: 1.350000 Total energy: -713.136574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.136574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.337519 (E_RNA) where: Base-Base interactions energy: -475.022 where: short stacking energy: -205.579 Base-Backbone interact. energy: 2.356 local terms energy: -242.671310 where: bonds (distance) C4'-P energy: -49.743 bonds (distance) P-C4' energy: -58.413 flat angles C4'-P-C4' energy: -60.817 flat angles P-C4'-P energy: -37.104 tors. eta vs tors. theta energy: -36.594 Dist. restrs. and SS energy: 2.201 (S_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: 92 Temperature: 0.900000 Total energy: -1145.338470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.338470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.533759 (E_RNA) where: Base-Base interactions energy: -810.002 where: short stacking energy: -319.662 Base-Backbone interact. energy: -2.324 local terms energy: -340.207815 where: bonds (distance) C4'-P energy: -65.317 bonds (distance) P-C4' energy: -66.555 flat angles C4'-P-C4' energy: -76.328 flat angles P-C4'-P energy: -44.887 tors. eta vs tors. theta energy: -87.121 Dist. restrs. and SS energy: 7.195 (S_DIST_RNA) chem. 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: -1132.249799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.249799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.226117 (E_RNA) where: Base-Base interactions energy: -766.982 where: short stacking energy: -310.829 Base-Backbone interact. energy: 0.758 local terms energy: -371.002229 where: bonds (distance) C4'-P energy: -68.789 bonds (distance) P-C4' energy: -79.488 flat angles C4'-P-C4' energy: -74.604 flat angles P-C4'-P energy: -51.548 tors. eta vs tors. theta energy: -96.573 Dist. restrs. and SS energy: 4.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1061.446455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.446455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.280536 (E_RNA) where: Base-Base interactions energy: -744.338 where: short stacking energy: -327.483 Base-Backbone interact. energy: -1.364 local terms energy: -317.578734 where: bonds (distance) C4'-P energy: -52.829 bonds (distance) P-C4' energy: -57.464 flat angles C4'-P-C4' energy: -63.776 flat angles P-C4'-P energy: -43.292 tors. eta vs tors. theta energy: -100.218 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: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -987.203939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.203939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.984289 (E_RNA) where: Base-Base interactions energy: -678.975 where: short stacking energy: -281.983 Base-Backbone interact. energy: -2.528 local terms energy: -307.480764 where: bonds (distance) C4'-P energy: -53.637 bonds (distance) P-C4' energy: -60.832 flat angles C4'-P-C4' energy: -69.814 flat angles P-C4'-P energy: -50.106 tors. eta vs tors. theta energy: -73.092 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: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -974.248551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.248551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.816391 (E_RNA) where: Base-Base interactions energy: -677.201 where: short stacking energy: -278.677 Base-Backbone interact. energy: -0.323 local terms energy: -303.291859 where: bonds (distance) C4'-P energy: -61.021 bonds (distance) P-C4' energy: -59.012 flat angles C4'-P-C4' energy: -59.771 flat angles P-C4'-P energy: -48.435 tors. eta vs tors. theta energy: -75.053 Dist. restrs. and SS energy: 6.568 (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: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -884.374191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.374191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.672521 (E_RNA) where: Base-Base interactions energy: -605.199 where: short stacking energy: -254.786 Base-Backbone interact. energy: -0.237 local terms energy: -284.237408 where: bonds (distance) C4'-P energy: -46.423 bonds (distance) P-C4' energy: -60.084 flat angles C4'-P-C4' energy: -63.251 flat angles P-C4'-P energy: -52.115 tors. eta vs tors. theta energy: -62.364 Dist. restrs. and SS energy: 5.298 (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: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -890.602249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.602249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.098089 (E_RNA) where: Base-Base interactions energy: -592.613 where: short stacking energy: -251.293 Base-Backbone interact. energy: -2.276 local terms energy: -297.209198 where: bonds (distance) C4'-P energy: -58.242 bonds (distance) P-C4' energy: -53.150 flat angles C4'-P-C4' energy: -63.517 flat angles P-C4'-P energy: -48.800 tors. eta vs tors. theta energy: -73.500 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: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -864.906560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.906560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.662145 (E_RNA) where: Base-Base interactions energy: -619.595 where: short stacking energy: -258.527 Base-Backbone interact. energy: 0.304 local terms energy: -247.371438 where: bonds (distance) C4'-P energy: -47.381 bonds (distance) P-C4' energy: -49.750 flat angles C4'-P-C4' energy: -57.842 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -64.178 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: 9, replica: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -778.916654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.916654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.233677 (E_RNA) where: Base-Base interactions energy: -540.253 where: short stacking energy: -222.951 Base-Backbone interact. energy: -0.856 local terms energy: -244.125515 where: bonds (distance) C4'-P energy: -59.822 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -50.612 flat angles P-C4'-P energy: -35.545 tors. eta vs tors. theta energy: -54.755 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: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -691.974866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.974866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.859846 (E_RNA) where: Base-Base interactions energy: -478.014 where: short stacking energy: -202.900 Base-Backbone interact. energy: 1.866 local terms energy: -220.711432 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -58.256 flat angles C4'-P-C4' energy: -44.540 flat angles P-C4'-P energy: -38.800 tors. eta vs tors. theta energy: -38.046 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: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1150.744945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.744945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.419605 (E_RNA) where: Base-Base interactions energy: -808.860 where: short stacking energy: -327.704 Base-Backbone interact. energy: -0.926 local terms energy: -346.633197 where: bonds (distance) C4'-P energy: -63.451 bonds (distance) P-C4' energy: -62.698 flat angles C4'-P-C4' energy: -72.900 flat angles P-C4'-P energy: -55.962 tors. eta vs tors. theta energy: -91.622 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: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1074.221727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.221727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.381849 (E_RNA) where: Base-Base interactions energy: -742.541 where: short stacking energy: -308.967 Base-Backbone interact. energy: -1.142 local terms energy: -332.699242 where: bonds (distance) C4'-P energy: -62.996 bonds (distance) P-C4' energy: -58.107 flat angles C4'-P-C4' energy: -67.870 flat angles P-C4'-P energy: -56.005 tors. eta vs tors. theta energy: -87.721 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1130.885446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.885446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.693091 (E_RNA) where: Base-Base interactions energy: -790.426 where: short stacking energy: -337.931 Base-Backbone interact. energy: -2.439 local terms energy: -343.827655 where: bonds (distance) C4'-P energy: -64.635 bonds (distance) P-C4' energy: -64.814 flat angles C4'-P-C4' energy: -69.065 flat angles P-C4'-P energy: -47.464 tors. eta vs tors. theta energy: -97.850 Dist. restrs. and SS energy: 5.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -996.508699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.508699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.089671 (E_RNA) where: Base-Base interactions energy: -662.947 where: short stacking energy: -293.111 Base-Backbone interact. energy: -0.496 local terms energy: -335.646637 where: bonds (distance) C4'-P energy: -62.368 bonds (distance) P-C4' energy: -57.412 flat angles C4'-P-C4' energy: -78.989 flat angles P-C4'-P energy: -55.952 tors. eta vs tors. theta energy: -80.926 Dist. restrs. and SS energy: 2.581 (S_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: 93 Temperature: 1.100000 Total energy: -979.640264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.640264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.752291 (E_RNA) where: Base-Base interactions energy: -661.122 where: short stacking energy: -291.241 Base-Backbone interact. energy: 0.952 local terms energy: -326.583123 where: bonds (distance) C4'-P energy: -64.305 bonds (distance) P-C4' energy: -62.771 flat angles C4'-P-C4' energy: -71.977 flat angles P-C4'-P energy: -48.889 tors. eta vs tors. theta energy: -78.642 Dist. restrs. and SS energy: 7.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -903.117957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.117957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.032577 (E_RNA) where: Base-Base interactions energy: -631.705 where: short stacking energy: -253.883 Base-Backbone interact. energy: -0.131 local terms energy: -278.196380 where: bonds (distance) C4'-P energy: -55.513 bonds (distance) P-C4' energy: -61.452 flat angles C4'-P-C4' energy: -54.859 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -76.321 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: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -888.827860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.827860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.730878 (E_RNA) where: Base-Base interactions energy: -611.397 where: short stacking energy: -255.760 Base-Backbone interact. energy: 0.798 local terms energy: -280.131838 where: bonds (distance) C4'-P energy: -58.152 bonds (distance) P-C4' energy: -52.673 flat angles C4'-P-C4' energy: -60.360 flat angles P-C4'-P energy: -42.122 tors. eta vs tors. theta energy: -66.825 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: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -875.440647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.440647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.791728 (E_RNA) where: Base-Base interactions energy: -603.181 where: short stacking energy: -244.687 Base-Backbone interact. energy: -1.366 local terms energy: -273.245265 where: bonds (distance) C4'-P energy: -48.463 bonds (distance) P-C4' energy: -56.181 flat angles C4'-P-C4' energy: -69.351 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -66.253 Dist. restrs. and SS energy: 2.351 (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: 93 Temperature: 1.300000 Total energy: -781.786905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.786905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.544381 (E_RNA) where: Base-Base interactions energy: -530.294 where: short stacking energy: -233.370 Base-Backbone interact. energy: -0.943 local terms energy: -251.307805 where: bonds (distance) C4'-P energy: -44.269 bonds (distance) P-C4' energy: -49.485 flat angles C4'-P-C4' energy: -64.554 flat angles P-C4'-P energy: -38.227 tors. eta vs tors. theta energy: -54.773 Dist. restrs. and SS energy: 0.757 (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: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -704.223959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.223959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.995764 (E_RNA) where: Base-Base interactions energy: -504.702 where: short stacking energy: -205.396 Base-Backbone interact. energy: -0.889 local terms energy: -203.404870 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -38.345 flat angles C4'-P-C4' energy: -45.629 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -45.228 Dist. restrs. and SS energy: 4.772 (S_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: 94 Temperature: 0.900000 Total energy: -1142.907808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.907808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.560186 (E_RNA) where: Base-Base interactions energy: -817.096 where: short stacking energy: -293.913 Base-Backbone interact. energy: 0.315 local terms energy: -332.778395 where: bonds (distance) C4'-P energy: -59.264 bonds (distance) P-C4' energy: -70.224 flat angles C4'-P-C4' energy: -72.353 flat angles P-C4'-P energy: -47.525 tors. eta vs tors. theta energy: -83.412 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: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1067.647504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.647504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.040761 (E_RNA) where: Base-Base interactions energy: -749.275 where: short stacking energy: -294.903 Base-Backbone interact. energy: -1.553 local terms energy: -319.213248 where: bonds (distance) C4'-P energy: -64.097 bonds (distance) P-C4' energy: -54.451 flat angles C4'-P-C4' energy: -69.242 flat angles P-C4'-P energy: -49.634 tors. eta vs tors. theta energy: -81.790 Dist. restrs. and SS energy: 2.393 (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: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1145.223018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.223018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.801329 (E_RNA) where: Base-Base interactions energy: -795.348 where: short stacking energy: -345.097 Base-Backbone interact. energy: -1.056 local terms energy: -355.397162 where: bonds (distance) C4'-P energy: -63.374 bonds (distance) P-C4' energy: -65.480 flat angles C4'-P-C4' energy: -77.676 flat angles P-C4'-P energy: -47.424 tors. eta vs tors. theta energy: -101.444 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: 4, replica: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -994.770084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.770084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.701921 (E_RNA) where: Base-Base interactions energy: -687.323 where: short stacking energy: -284.408 Base-Backbone interact. energy: -1.058 local terms energy: -310.321376 where: bonds (distance) C4'-P energy: -59.281 bonds (distance) P-C4' energy: -62.648 flat angles C4'-P-C4' energy: -60.735 flat angles P-C4'-P energy: -42.745 tors. eta vs tors. theta energy: -84.913 Dist. restrs. and SS energy: 3.932 (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: 94 Temperature: 1.100000 Total energy: -966.255224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.255224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.155920 (E_RNA) where: Base-Base interactions energy: -673.799 where: short stacking energy: -303.005 Base-Backbone interact. energy: -1.117 local terms energy: -298.239924 where: bonds (distance) C4'-P energy: -48.688 bonds (distance) P-C4' energy: -59.120 flat angles C4'-P-C4' energy: -76.420 flat angles P-C4'-P energy: -36.111 tors. eta vs tors. theta energy: -77.901 Dist. restrs. and SS energy: 6.901 (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: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -951.658245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.658245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.664057 (E_RNA) where: Base-Base interactions energy: -651.977 where: short stacking energy: -294.499 Base-Backbone interact. energy: 0.329 local terms energy: -306.015955 where: bonds (distance) C4'-P energy: -43.302 bonds (distance) P-C4' energy: -60.832 flat angles C4'-P-C4' energy: -70.102 flat angles P-C4'-P energy: -45.691 tors. eta vs tors. theta energy: -86.088 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: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -912.391014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.391014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.853334 (E_RNA) where: Base-Base interactions energy: -631.053 where: short stacking energy: -271.974 Base-Backbone interact. energy: -0.887 local terms energy: -281.913671 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -49.024 flat angles C4'-P-C4' energy: -67.028 flat angles P-C4'-P energy: -41.870 tors. eta vs tors. theta energy: -76.919 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: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -844.059406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.059406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.408255 (E_RNA) where: Base-Base interactions energy: -576.525 where: short stacking energy: -249.750 Base-Backbone interact. energy: -0.063 local terms energy: -269.820159 where: bonds (distance) C4'-P energy: -54.474 bonds (distance) P-C4' energy: -49.057 flat angles C4'-P-C4' energy: -54.642 flat angles P-C4'-P energy: -42.500 tors. eta vs tors. theta energy: -69.147 Dist. restrs. and SS energy: 2.349 (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: 94 Temperature: 1.300000 Total energy: -792.823989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.823989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.635101 (E_RNA) where: Base-Base interactions energy: -530.891 where: short stacking energy: -225.152 Base-Backbone interact. energy: -0.834 local terms energy: -263.910098 where: bonds (distance) C4'-P energy: -50.583 bonds (distance) P-C4' energy: -64.461 flat angles C4'-P-C4' energy: -50.507 flat angles P-C4'-P energy: -37.690 tors. eta vs tors. theta energy: -60.669 Dist. restrs. and SS energy: 2.811 (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: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -726.576532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.576532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.292110 (E_RNA) where: Base-Base interactions energy: -504.679 where: short stacking energy: -214.689 Base-Backbone interact. energy: 0.529 local terms energy: -226.141573 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -58.285 flat angles C4'-P-C4' energy: -58.087 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -44.486 Dist. restrs. and SS energy: 3.716 (S_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: 95 Temperature: 0.900000 Total energy: -1159.790102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.790102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.869056 (E_RNA) where: Base-Base interactions energy: -837.552 where: short stacking energy: -322.684 Base-Backbone interact. energy: -0.234 local terms energy: -328.083495 where: bonds (distance) C4'-P energy: -64.416 bonds (distance) P-C4' energy: -59.903 flat angles C4'-P-C4' energy: -60.690 flat angles P-C4'-P energy: -57.393 tors. eta vs tors. theta energy: -85.681 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: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1168.434314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.434314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.317055 (E_RNA) where: Base-Base interactions energy: -812.432 where: short stacking energy: -334.650 Base-Backbone interact. energy: -0.976 local terms energy: -361.909044 where: bonds (distance) C4'-P energy: -63.343 bonds (distance) P-C4' energy: -63.148 flat angles C4'-P-C4' energy: -77.471 flat angles P-C4'-P energy: -60.847 tors. eta vs tors. theta energy: -97.101 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: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1048.471833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.471833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.756896 (E_RNA) where: Base-Base interactions energy: -728.856 where: short stacking energy: -299.068 Base-Backbone interact. energy: 0.071 local terms energy: -320.971836 where: bonds (distance) C4'-P energy: -60.008 bonds (distance) P-C4' energy: -67.256 flat angles C4'-P-C4' energy: -65.458 flat angles P-C4'-P energy: -41.911 tors. eta vs tors. theta energy: -86.340 Dist. restrs. and SS energy: 1.285 (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: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -966.588335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.588335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.064643 (E_RNA) where: Base-Base interactions energy: -660.298 where: short stacking energy: -289.534 Base-Backbone interact. energy: 0.648 local terms energy: -313.414570 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -61.698 flat angles C4'-P-C4' energy: -67.088 flat angles P-C4'-P energy: -57.453 tors. eta vs tors. theta energy: -84.912 Dist. restrs. and SS energy: 6.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -955.774286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.774286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.241748 (E_RNA) where: Base-Base interactions energy: -638.670 where: short stacking energy: -274.173 Base-Backbone interact. energy: -0.633 local terms energy: -317.939394 where: bonds (distance) C4'-P energy: -58.203 bonds (distance) P-C4' energy: -56.276 flat angles C4'-P-C4' energy: -75.128 flat angles P-C4'-P energy: -51.139 tors. eta vs tors. theta energy: -77.194 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: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -937.629660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.629660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.415210 (E_RNA) where: Base-Base interactions energy: -636.516 where: short stacking energy: -267.848 Base-Backbone interact. energy: -0.408 local terms energy: -306.491351 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -58.150 flat angles C4'-P-C4' energy: -61.748 flat angles P-C4'-P energy: -53.366 tors. eta vs tors. theta energy: -90.006 Dist. restrs. and SS energy: 5.786 (S_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: 95 Temperature: 1.200000 Total energy: -888.542932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.542932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.208939 (E_RNA) where: Base-Base interactions energy: -591.963 where: short stacking energy: -254.206 Base-Backbone interact. energy: 1.094 local terms energy: -299.339619 where: bonds (distance) C4'-P energy: -55.434 bonds (distance) P-C4' energy: -62.607 flat angles C4'-P-C4' energy: -67.229 flat angles P-C4'-P energy: -41.692 tors. eta vs tors. theta energy: -72.378 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: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -795.488772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.488772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.534379 (E_RNA) where: Base-Base interactions energy: -563.823 where: short stacking energy: -225.917 Base-Backbone interact. energy: -0.241 local terms energy: -234.470694 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -61.489 flat angles C4'-P-C4' energy: -48.287 flat angles P-C4'-P energy: -38.381 tors. eta vs tors. theta energy: -41.403 Dist. restrs. and SS energy: 3.046 (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: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -703.947185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.947185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.476291 (E_RNA) where: Base-Base interactions energy: -476.296 where: short stacking energy: -200.771 Base-Backbone interact. energy: 0.138 local terms energy: -237.317778 where: bonds (distance) C4'-P energy: -56.423 bonds (distance) P-C4' energy: -52.525 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -36.563 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 9.529 (S_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: 95 Temperature: 1.350000 Total energy: -738.872970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.872970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.205565 (E_RNA) where: Base-Base interactions energy: -503.057 where: short stacking energy: -203.517 Base-Backbone interact. energy: -1.001 local terms energy: -237.147670 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -58.028 flat angles C4'-P-C4' energy: -56.250 flat angles P-C4'-P energy: -38.917 tors. eta vs tors. theta energy: -46.776 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: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1172.549938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.549938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.399819 (E_RNA) where: Base-Base interactions energy: -810.458 where: short stacking energy: -343.142 Base-Backbone interact. energy: -0.901 local terms energy: -367.040920 where: bonds (distance) C4'-P energy: -69.391 bonds (distance) P-C4' energy: -63.418 flat angles C4'-P-C4' energy: -74.832 flat angles P-C4'-P energy: -52.706 tors. eta vs tors. theta energy: -106.693 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: 2, replica: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1125.727092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.727092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.912437 (E_RNA) where: Base-Base interactions energy: -806.473 where: short stacking energy: -293.632 Base-Backbone interact. energy: 2.132 local terms energy: -327.571843 where: bonds (distance) C4'-P energy: -54.882 bonds (distance) P-C4' energy: -65.735 flat angles C4'-P-C4' energy: -69.121 flat angles P-C4'-P energy: -56.091 tors. eta vs tors. theta energy: -81.743 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: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1045.839504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.839504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.420160 (E_RNA) where: Base-Base interactions energy: -719.369 where: short stacking energy: -306.745 Base-Backbone interact. energy: -0.242 local terms energy: -327.809447 where: bonds (distance) C4'-P energy: -54.370 bonds (distance) P-C4' energy: -66.799 flat angles C4'-P-C4' energy: -69.280 flat angles P-C4'-P energy: -45.616 tors. eta vs tors. theta energy: -91.745 Dist. restrs. and SS energy: 1.581 (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: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -967.517224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.517224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.517310 (E_RNA) where: Base-Base interactions energy: -675.045 where: short stacking energy: -286.190 Base-Backbone interact. energy: 0.744 local terms energy: -300.216161 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -68.294 flat angles C4'-P-C4' energy: -64.593 flat angles P-C4'-P energy: -46.394 tors. eta vs tors. theta energy: -78.646 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: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -974.370924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.370924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.565896 (E_RNA) where: Base-Base interactions energy: -659.433 where: short stacking energy: -304.200 Base-Backbone interact. energy: 0.375 local terms energy: -322.507818 where: bonds (distance) C4'-P energy: -56.469 bonds (distance) P-C4' energy: -55.960 flat angles C4'-P-C4' energy: -69.389 flat angles P-C4'-P energy: -51.191 tors. eta vs tors. theta energy: -89.499 Dist. restrs. and SS energy: 7.195 (S_DIST_RNA) chem. 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: -930.949831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.949831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.867678 (E_RNA) where: Base-Base interactions energy: -630.243 where: short stacking energy: -283.255 Base-Backbone interact. energy: -0.545 local terms energy: -302.079808 where: bonds (distance) C4'-P energy: -56.538 bonds (distance) P-C4' energy: -52.434 flat angles C4'-P-C4' energy: -70.261 flat angles P-C4'-P energy: -46.964 tors. eta vs tors. theta energy: -75.883 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -856.327360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.327360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.179431 (E_RNA) where: Base-Base interactions energy: -583.565 where: short stacking energy: -241.053 Base-Backbone interact. energy: -0.076 local terms energy: -273.538102 where: bonds (distance) C4'-P energy: -60.931 bonds (distance) P-C4' energy: -52.399 flat angles C4'-P-C4' energy: -55.750 flat angles P-C4'-P energy: -37.033 tors. eta vs tors. theta energy: -67.425 Dist. restrs. and SS energy: 0.852 (S_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: 96 Temperature: 1.250000 Total energy: -788.958927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.958927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.589466 (E_RNA) where: Base-Base interactions energy: -544.849 where: short stacking energy: -208.019 Base-Backbone interact. energy: 0.180 local terms energy: -244.919956 where: bonds (distance) C4'-P energy: -50.338 bonds (distance) P-C4' energy: -58.612 flat angles C4'-P-C4' energy: -52.589 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -58.026 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: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -772.279161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.279161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.066191 (E_RNA) where: Base-Base interactions energy: -501.733 where: short stacking energy: -224.815 Base-Backbone interact. energy: -2.514 local terms energy: -270.818887 where: bonds (distance) C4'-P energy: -50.832 bonds (distance) P-C4' energy: -62.026 flat angles C4'-P-C4' energy: -64.781 flat angles P-C4'-P energy: -30.686 tors. eta vs tors. theta energy: -62.494 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -715.201379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.201379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.684336 (E_RNA) where: Base-Base interactions energy: -487.606 where: short stacking energy: -200.082 Base-Backbone interact. energy: -0.859 local terms energy: -232.218893 where: bonds (distance) C4'-P energy: -52.773 bonds (distance) P-C4' energy: -48.813 flat angles C4'-P-C4' energy: -54.413 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -45.340 Dist. restrs. and SS energy: 5.483 (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: 97 Temperature: 0.900000 Total energy: -1174.445205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.445205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.486427 (E_RNA) where: Base-Base interactions energy: -829.574 where: short stacking energy: -361.137 Base-Backbone interact. energy: 0.954 local terms energy: -352.866335 where: bonds (distance) C4'-P energy: -57.107 bonds (distance) P-C4' energy: -56.746 flat angles C4'-P-C4' energy: -77.728 flat angles P-C4'-P energy: -48.608 tors. eta vs tors. theta energy: -112.678 Dist. restrs. and SS energy: 7.041 (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: 10 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1123.097505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.097505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.068387 (E_RNA) where: Base-Base interactions energy: -803.229 where: short stacking energy: -309.389 Base-Backbone interact. energy: -0.287 local terms energy: -325.552709 where: bonds (distance) C4'-P energy: -61.126 bonds (distance) P-C4' energy: -64.975 flat angles C4'-P-C4' energy: -63.588 flat angles P-C4'-P energy: -50.445 tors. eta vs tors. theta energy: -85.419 Dist. restrs. and SS energy: 5.971 (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: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1049.234079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.234079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.277179 (E_RNA) where: Base-Base interactions energy: -707.976 where: short stacking energy: -293.492 Base-Backbone interact. energy: -1.025 local terms energy: -342.275986 where: bonds (distance) C4'-P energy: -57.595 bonds (distance) P-C4' energy: -70.223 flat angles C4'-P-C4' energy: -77.260 flat angles P-C4'-P energy: -51.388 tors. eta vs tors. theta energy: -85.810 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: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -970.061947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.061947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.519328 (E_RNA) where: Base-Base interactions energy: -671.030 where: short stacking energy: -284.239 Base-Backbone interact. energy: -1.002 local terms energy: -304.487155 where: bonds (distance) C4'-P energy: -67.388 bonds (distance) P-C4' energy: -50.807 flat angles C4'-P-C4' energy: -60.516 flat angles P-C4'-P energy: -42.746 tors. eta vs tors. theta energy: -83.030 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: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -997.308209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.308209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.035863 (E_RNA) where: Base-Base interactions energy: -694.837 where: short stacking energy: -288.409 Base-Backbone interact. energy: -0.413 local terms energy: -308.785623 where: bonds (distance) C4'-P energy: -59.817 bonds (distance) P-C4' energy: -52.843 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -46.549 tors. eta vs tors. theta energy: -87.167 Dist. restrs. and SS energy: 6.728 (S_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: 97 Temperature: 1.150000 Total energy: -881.662032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.662032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.326162 (E_RNA) where: Base-Base interactions energy: -575.631 where: short stacking energy: -239.767 Base-Backbone interact. energy: -1.055 local terms energy: -305.639747 where: bonds (distance) C4'-P energy: -64.610 bonds (distance) P-C4' energy: -70.985 flat angles C4'-P-C4' energy: -62.603 flat angles P-C4'-P energy: -39.989 tors. eta vs tors. theta energy: -67.453 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: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -915.808113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.808113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.347099 (E_RNA) where: Base-Base interactions energy: -620.970 where: short stacking energy: -258.100 Base-Backbone interact. energy: -0.880 local terms energy: -295.497180 where: bonds (distance) C4'-P energy: -58.392 bonds (distance) P-C4' energy: -54.933 flat angles C4'-P-C4' energy: -74.396 flat angles P-C4'-P energy: -37.462 tors. eta vs tors. theta energy: -70.314 Dist. restrs. and SS energy: 1.539 (S_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: 97 Temperature: 1.250000 Total energy: -877.000429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.000429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.240889 (E_RNA) where: Base-Base interactions energy: -603.899 where: short stacking energy: -248.922 Base-Backbone interact. energy: -0.948 local terms energy: -275.393579 where: bonds (distance) C4'-P energy: -48.529 bonds (distance) P-C4' energy: -54.639 flat angles C4'-P-C4' energy: -58.498 flat angles P-C4'-P energy: -39.514 tors. eta vs tors. theta energy: -74.213 Dist. restrs. and SS energy: 3.240 (S_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: 97 Temperature: 1.300000 Total energy: -726.583847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.583847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.449906 (E_RNA) where: Base-Base interactions energy: -486.366 where: short stacking energy: -202.941 Base-Backbone interact. energy: 4.899 local terms energy: -247.982168 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -63.936 flat angles C4'-P-C4' energy: -60.679 flat angles P-C4'-P energy: -37.571 tors. eta vs tors. theta energy: -43.889 Dist. restrs. and SS energy: 2.866 (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: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -717.245405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.245405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.870903 (E_RNA) where: Base-Base interactions energy: -502.737 where: short stacking energy: -198.182 Base-Backbone interact. energy: -1.400 local terms energy: -223.733816 where: bonds (distance) C4'-P energy: -49.420 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -62.178 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -40.994 Dist. restrs. and SS energy: 10.625 (S_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: 98 Temperature: 0.900000 Total energy: -1175.772513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.772513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.956627 (E_RNA) where: Base-Base interactions energy: -845.901 where: short stacking energy: -336.187 Base-Backbone interact. energy: -0.380 local terms energy: -334.675886 where: bonds (distance) C4'-P energy: -64.493 bonds (distance) P-C4' energy: -66.455 flat angles C4'-P-C4' energy: -72.318 flat angles P-C4'-P energy: -41.772 tors. eta vs tors. theta energy: -89.637 Dist. restrs. and SS energy: 5.184 (S_DIST_RNA) chem. 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: -1146.573528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.573528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.981733 (E_RNA) where: Base-Base interactions energy: -789.924 where: short stacking energy: -347.710 Base-Backbone interact. energy: -0.980 local terms energy: -363.077189 where: bonds (distance) C4'-P energy: -63.427 bonds (distance) P-C4' energy: -61.928 flat angles C4'-P-C4' energy: -75.728 flat angles P-C4'-P energy: -54.250 tors. eta vs tors. theta energy: -107.745 Dist. restrs. and SS energy: 7.408 (S_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: 98 Temperature: 1.000000 Total energy: -1060.441960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.441960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.774820 (E_RNA) where: Base-Base interactions energy: -743.094 where: short stacking energy: -319.071 Base-Backbone interact. energy: -0.716 local terms energy: -318.965002 where: bonds (distance) C4'-P energy: -55.593 bonds (distance) P-C4' energy: -60.722 flat angles C4'-P-C4' energy: -61.769 flat angles P-C4'-P energy: -48.945 tors. eta vs tors. theta energy: -91.937 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: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -973.635616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.635616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.077913 (E_RNA) where: Base-Base interactions energy: -685.986 where: short stacking energy: -289.483 Base-Backbone interact. energy: 0.187 local terms energy: -294.278960 where: bonds (distance) C4'-P energy: -54.082 bonds (distance) P-C4' energy: -55.933 flat angles C4'-P-C4' energy: -66.409 flat angles P-C4'-P energy: -35.793 tors. eta vs tors. theta energy: -82.062 Dist. restrs. and SS energy: 6.442 (S_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: 98 Temperature: 1.100000 Total energy: -978.687814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.687814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.188407 (E_RNA) where: Base-Base interactions energy: -674.936 where: short stacking energy: -294.906 Base-Backbone interact. energy: -0.807 local terms energy: -308.444949 where: bonds (distance) C4'-P energy: -58.493 bonds (distance) P-C4' energy: -53.269 flat angles C4'-P-C4' energy: -62.950 flat angles P-C4'-P energy: -54.068 tors. eta vs tors. theta energy: -79.665 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: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -905.730730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.730730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.188828 (E_RNA) where: Base-Base interactions energy: -631.040 where: short stacking energy: -259.624 Base-Backbone interact. energy: -1.394 local terms energy: -274.754127 where: bonds (distance) C4'-P energy: -53.185 bonds (distance) P-C4' energy: -60.257 flat angles C4'-P-C4' energy: -56.386 flat angles P-C4'-P energy: -35.763 tors. eta vs tors. theta energy: -69.163 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: 7, replica: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -931.067253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.067253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.574775 (E_RNA) where: Base-Base interactions energy: -635.085 where: short stacking energy: -264.883 Base-Backbone interact. energy: -1.017 local terms energy: -300.472703 where: bonds (distance) C4'-P energy: -48.377 bonds (distance) P-C4' energy: -63.294 flat angles C4'-P-C4' energy: -75.315 flat angles P-C4'-P energy: -40.414 tors. eta vs tors. theta energy: -73.073 Dist. restrs. and SS energy: 5.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -836.001903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.001903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.161950 (E_RNA) where: Base-Base interactions energy: -566.033 where: short stacking energy: -226.559 Base-Backbone interact. energy: -1.378 local terms energy: -269.750285 where: bonds (distance) C4'-P energy: -48.964 bonds (distance) P-C4' energy: -63.317 flat angles C4'-P-C4' energy: -52.172 flat angles P-C4'-P energy: -40.917 tors. eta vs tors. theta energy: -64.381 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: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -741.456542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.456542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.116747 (E_RNA) where: Base-Base interactions energy: -467.977 where: short stacking energy: -188.801 Base-Backbone interact. energy: -0.890 local terms energy: -275.250315 where: bonds (distance) C4'-P energy: -62.840 bonds (distance) P-C4' energy: -53.361 flat angles C4'-P-C4' energy: -71.296 flat angles P-C4'-P energy: -42.020 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: 2.660 (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: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -701.968878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.968878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.733968 (E_RNA) where: Base-Base interactions energy: -476.939 where: short stacking energy: -196.543 Base-Backbone interact. energy: -0.369 local terms energy: -237.425732 where: bonds (distance) C4'-P energy: -50.099 bonds (distance) P-C4' energy: -56.369 flat angles C4'-P-C4' energy: -57.513 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -44.413 Dist. restrs. and SS energy: 12.765 (S_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: 99 Temperature: 0.900000 Total energy: -1145.759308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.759308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.896520 (E_RNA) where: Base-Base interactions energy: -815.846 where: short stacking energy: -323.182 Base-Backbone interact. energy: -0.514 local terms energy: -336.537087 where: bonds (distance) C4'-P energy: -62.580 bonds (distance) P-C4' energy: -61.856 flat angles C4'-P-C4' energy: -67.838 flat angles P-C4'-P energy: -55.117 tors. eta vs tors. theta energy: -89.146 Dist. restrs. and SS energy: 7.137 (S_DIST_RNA) chem. 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: -1158.138238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.138238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.669925 (E_RNA) where: Base-Base interactions energy: -821.772 where: short stacking energy: -340.083 Base-Backbone interact. energy: -0.326 local terms energy: -341.571892 where: bonds (distance) C4'-P energy: -61.272 bonds (distance) P-C4' energy: -63.805 flat angles C4'-P-C4' energy: -68.842 flat angles P-C4'-P energy: -40.741 tors. eta vs tors. theta energy: -106.912 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: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1089.925360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.925360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.951031 (E_RNA) where: Base-Base interactions energy: -728.729 where: short stacking energy: -327.153 Base-Backbone interact. energy: -0.332 local terms energy: -362.890834 where: bonds (distance) C4'-P energy: -70.876 bonds (distance) P-C4' energy: -71.796 flat angles C4'-P-C4' energy: -76.521 flat angles P-C4'-P energy: -44.661 tors. eta vs tors. theta energy: -99.037 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -991.657066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.657066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.533153 (E_RNA) where: Base-Base interactions energy: -673.333 where: short stacking energy: -283.371 Base-Backbone interact. energy: -1.768 local terms energy: -321.432794 where: bonds (distance) C4'-P energy: -58.242 bonds (distance) P-C4' energy: -52.716 flat angles C4'-P-C4' energy: -74.509 flat angles P-C4'-P energy: -50.049 tors. eta vs tors. theta energy: -85.917 Dist. restrs. and SS energy: 4.876 (S_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: 99 Temperature: 1.100000 Total energy: -954.355839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.355839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.158643 (E_RNA) where: Base-Base interactions energy: -660.247 where: short stacking energy: -290.081 Base-Backbone interact. energy: 3.011 local terms energy: -302.922557 where: bonds (distance) C4'-P energy: -63.603 bonds (distance) P-C4' energy: -51.072 flat angles C4'-P-C4' energy: -64.927 flat angles P-C4'-P energy: -38.457 tors. eta vs tors. theta energy: -84.864 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: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -928.235402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.235402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.944566 (E_RNA) where: Base-Base interactions energy: -645.308 where: short stacking energy: -267.509 Base-Backbone interact. energy: -0.095 local terms energy: -289.541771 where: bonds (distance) C4'-P energy: -48.063 bonds (distance) P-C4' energy: -58.258 flat angles C4'-P-C4' energy: -62.466 flat angles P-C4'-P energy: -37.632 tors. eta vs tors. theta energy: -83.122 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: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -861.454717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.454717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.867627 (E_RNA) where: Base-Base interactions energy: -581.610 where: short stacking energy: -242.293 Base-Backbone interact. energy: -0.957 local terms energy: -279.300763 where: bonds (distance) C4'-P energy: -53.420 bonds (distance) P-C4' energy: -49.583 flat angles C4'-P-C4' energy: -69.322 flat angles P-C4'-P energy: -44.200 tors. eta vs tors. theta energy: -62.776 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: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -842.361042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.361042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.690003 (E_RNA) where: Base-Base interactions energy: -555.417 where: short stacking energy: -234.598 Base-Backbone interact. energy: 0.233 local terms energy: -288.506331 where: bonds (distance) C4'-P energy: -57.138 bonds (distance) P-C4' energy: -55.561 flat angles C4'-P-C4' energy: -68.707 flat angles P-C4'-P energy: -46.835 tors. eta vs tors. theta energy: -60.266 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -767.830854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.830854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.050144 (E_RNA) where: Base-Base interactions energy: -528.206 where: short stacking energy: -242.260 Base-Backbone interact. energy: -0.885 local terms energy: -242.959542 where: bonds (distance) C4'-P energy: -44.323 bonds (distance) P-C4' energy: -52.723 flat angles C4'-P-C4' energy: -61.683 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -55.964 Dist. restrs. and SS energy: 4.219 (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: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -707.249570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.249570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.377727 (E_RNA) where: Base-Base interactions energy: -473.834 where: short stacking energy: -194.544 Base-Backbone interact. energy: -1.289 local terms energy: -235.255276 where: bonds (distance) C4'-P energy: -61.603 bonds (distance) P-C4' energy: -56.651 flat angles C4'-P-C4' energy: -49.632 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 3.128 (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: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1177.561021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.561021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.482790 (E_RNA) where: Base-Base interactions energy: -820.981 where: short stacking energy: -355.067 Base-Backbone interact. energy: -0.398 local terms energy: -362.104065 where: bonds (distance) C4'-P energy: -69.406 bonds (distance) P-C4' energy: -64.323 flat angles C4'-P-C4' energy: -76.472 flat angles P-C4'-P energy: -46.413 tors. eta vs tors. theta energy: -105.490 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: 2, replica: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1108.869103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.869103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.581138 (E_RNA) where: Base-Base interactions energy: -786.541 where: short stacking energy: -304.655 Base-Backbone interact. energy: -1.773 local terms energy: -327.267697 where: bonds (distance) C4'-P energy: -54.755 bonds (distance) P-C4' energy: -58.452 flat angles C4'-P-C4' energy: -76.285 flat angles P-C4'-P energy: -50.495 tors. eta vs tors. theta energy: -87.280 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: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1073.319788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.319788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.181806 (E_RNA) where: Base-Base interactions energy: -743.864 where: short stacking energy: -320.036 Base-Backbone interact. energy: 0.414 local terms energy: -331.731759 where: bonds (distance) C4'-P energy: -67.263 bonds (distance) P-C4' energy: -52.826 flat angles C4'-P-C4' energy: -74.036 flat angles P-C4'-P energy: -38.877 tors. eta vs tors. theta energy: -98.731 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: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -975.786514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.786514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.871722 (E_RNA) where: Base-Base interactions energy: -688.130 where: short stacking energy: -289.447 Base-Backbone interact. energy: -0.071 local terms energy: -293.671229 where: bonds (distance) C4'-P energy: -52.269 bonds (distance) P-C4' energy: -52.566 flat angles C4'-P-C4' energy: -61.381 flat angles P-C4'-P energy: -47.888 tors. eta vs tors. theta energy: -79.567 Dist. restrs. and SS energy: 6.085 (S_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: 100 Temperature: 1.100000 Total energy: -957.097338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.097338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.414375 (E_RNA) where: Base-Base interactions energy: -659.743 where: short stacking energy: -287.697 Base-Backbone interact. energy: -1.327 local terms energy: -302.345335 where: bonds (distance) C4'-P energy: -62.309 bonds (distance) P-C4' energy: -60.517 flat angles C4'-P-C4' energy: -66.233 flat angles P-C4'-P energy: -33.453 tors. eta vs tors. theta energy: -79.834 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: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -893.278991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.278991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.635540 (E_RNA) where: Base-Base interactions energy: -608.486 where: short stacking energy: -268.133 Base-Backbone interact. energy: -2.910 local terms energy: -288.239685 where: bonds (distance) C4'-P energy: -52.163 bonds (distance) P-C4' energy: -60.231 flat angles C4'-P-C4' energy: -58.316 flat angles P-C4'-P energy: -45.484 tors. eta vs tors. theta energy: -72.045 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: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -825.350923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.350923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.950134 (E_RNA) where: Base-Base interactions energy: -549.176 where: short stacking energy: -223.450 Base-Backbone interact. energy: -0.872 local terms energy: -276.901991 where: bonds (distance) C4'-P energy: -59.837 bonds (distance) P-C4' energy: -51.584 flat angles C4'-P-C4' energy: -67.776 flat angles P-C4'-P energy: -41.338 tors. eta vs tors. theta energy: -56.367 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: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -829.742304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.742304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.145711 (E_RNA) where: Base-Base interactions energy: -554.601 where: short stacking energy: -242.059 Base-Backbone interact. energy: -1.316 local terms energy: -275.228869 where: bonds (distance) C4'-P energy: -50.098 bonds (distance) P-C4' energy: -54.465 flat angles C4'-P-C4' energy: -65.519 flat angles P-C4'-P energy: -46.308 tors. eta vs tors. theta energy: -58.839 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: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -766.771771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.771771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.048771 (E_RNA) where: Base-Base interactions energy: -511.995 where: short stacking energy: -217.332 Base-Backbone interact. energy: -1.043 local terms energy: -256.010836 where: bonds (distance) C4'-P energy: -49.696 bonds (distance) P-C4' energy: -58.613 flat angles C4'-P-C4' energy: -57.542 flat angles P-C4'-P energy: -40.288 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 2.277 (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: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -709.477827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.477827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.237981 (E_RNA) where: Base-Base interactions energy: -474.731 where: short stacking energy: -189.365 Base-Backbone interact. energy: -1.248 local terms energy: -240.259868 where: bonds (distance) C4'-P energy: -48.058 bonds (distance) P-C4' energy: -56.220 flat angles C4'-P-C4' energy: -61.469 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -42.261 Dist. restrs. and SS energy: 6.760 (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: 101 Temperature: 0.900000 Total energy: -1169.208454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.208454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.528907 (E_RNA) where: Base-Base interactions energy: -821.251 where: short stacking energy: -354.408 Base-Backbone interact. energy: -0.324 local terms energy: -353.953931 where: bonds (distance) C4'-P energy: -62.321 bonds (distance) P-C4' energy: -58.015 flat angles C4'-P-C4' energy: -77.965 flat angles P-C4'-P energy: -47.460 tors. eta vs tors. theta energy: -108.193 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: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1138.656610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.656610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.670601 (E_RNA) where: Base-Base interactions energy: -816.663 where: short stacking energy: -320.078 Base-Backbone interact. energy: -2.632 local terms energy: -324.375501 where: bonds (distance) C4'-P energy: -60.085 bonds (distance) P-C4' energy: -60.090 flat angles C4'-P-C4' energy: -70.938 flat angles P-C4'-P energy: -46.692 tors. eta vs tors. theta energy: -86.570 Dist. restrs. and SS energy: 5.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1077.462241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.462241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.902229 (E_RNA) where: Base-Base interactions energy: -751.422 where: short stacking energy: -331.702 Base-Backbone interact. energy: -0.269 local terms energy: -327.211424 where: bonds (distance) C4'-P energy: -52.134 bonds (distance) P-C4' energy: -58.295 flat angles C4'-P-C4' energy: -76.541 flat angles P-C4'-P energy: -38.427 tors. eta vs tors. theta energy: -101.814 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: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -990.931254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.931254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.679857 (E_RNA) where: Base-Base interactions energy: -674.544 where: short stacking energy: -287.223 Base-Backbone interact. energy: -0.090 local terms energy: -323.045756 where: bonds (distance) C4'-P energy: -59.162 bonds (distance) P-C4' energy: -63.537 flat angles C4'-P-C4' energy: -68.316 flat angles P-C4'-P energy: -48.456 tors. eta vs tors. theta energy: -83.576 Dist. restrs. and SS energy: 6.749 (S_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: 101 Temperature: 1.100000 Total energy: -956.638596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.638596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.818243 (E_RNA) where: Base-Base interactions energy: -651.427 where: short stacking energy: -265.590 Base-Backbone interact. energy: -0.603 local terms energy: -311.788541 where: bonds (distance) C4'-P energy: -57.196 bonds (distance) P-C4' energy: -53.212 flat angles C4'-P-C4' energy: -70.879 flat angles P-C4'-P energy: -56.466 tors. eta vs tors. theta energy: -74.035 Dist. restrs. and SS energy: 7.180 (S_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: 101 Temperature: 1.150000 Total energy: -904.348101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.348101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.897824 (E_RNA) where: Base-Base interactions energy: -607.997 where: short stacking energy: -254.862 Base-Backbone interact. energy: 2.147 local terms energy: -303.047630 where: bonds (distance) C4'-P energy: -60.082 bonds (distance) P-C4' energy: -61.419 flat angles C4'-P-C4' energy: -70.290 flat angles P-C4'-P energy: -49.904 tors. eta vs tors. theta energy: -61.353 Dist. restrs. and SS energy: 4.550 (S_DIST_RNA) chem. 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: -853.154349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.154349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.128934 (E_RNA) where: Base-Base interactions energy: -575.497 where: short stacking energy: -245.976 Base-Backbone interact. energy: -0.796 local terms energy: -280.836311 where: bonds (distance) C4'-P energy: -59.663 bonds (distance) P-C4' energy: -57.381 flat angles C4'-P-C4' energy: -62.805 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -64.678 Dist. restrs. and SS energy: 3.975 (S_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: 101 Temperature: 1.250000 Total energy: -796.411628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.411628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.880078 (E_RNA) where: Base-Base interactions energy: -536.141 where: short stacking energy: -235.996 Base-Backbone interact. energy: -0.914 local terms energy: -265.825171 where: bonds (distance) C4'-P energy: -50.891 bonds (distance) P-C4' energy: -63.840 flat angles C4'-P-C4' energy: -54.249 flat angles P-C4'-P energy: -38.227 tors. eta vs tors. theta energy: -58.618 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: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -754.357464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.357464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.108931 (E_RNA) where: Base-Base interactions energy: -522.392 where: short stacking energy: -229.234 Base-Backbone interact. energy: -0.415 local terms energy: -237.301827 where: bonds (distance) C4'-P energy: -35.565 bonds (distance) P-C4' energy: -49.113 flat angles C4'-P-C4' energy: -56.910 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -60.399 Dist. restrs. and SS energy: 5.751 (S_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: 101 Temperature: 1.350000 Total energy: -714.725209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.725209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.917833 (E_RNA) where: Base-Base interactions energy: -483.204 where: short stacking energy: -187.102 Base-Backbone interact. energy: 2.034 local terms energy: -235.747609 where: bonds (distance) C4'-P energy: -57.264 bonds (distance) P-C4' energy: -49.039 flat angles C4'-P-C4' energy: -54.908 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1165.281817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.281817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.772038 (E_RNA) where: Base-Base interactions energy: -805.322 where: short stacking energy: -330.085 Base-Backbone interact. energy: -0.494 local terms energy: -365.955700 where: bonds (distance) C4'-P energy: -69.466 bonds (distance) P-C4' energy: -65.396 flat angles C4'-P-C4' energy: -77.851 flat angles P-C4'-P energy: -49.333 tors. eta vs tors. theta energy: -103.909 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: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1124.785332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.785332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.550354 (E_RNA) where: Base-Base interactions energy: -815.520 where: short stacking energy: -331.994 Base-Backbone interact. energy: 0.391 local terms energy: -315.421012 where: bonds (distance) C4'-P energy: -62.028 bonds (distance) P-C4' energy: -56.005 flat angles C4'-P-C4' energy: -67.766 flat angles P-C4'-P energy: -44.064 tors. eta vs tors. theta energy: -85.558 Dist. restrs. and SS energy: 5.765 (S_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: 102 Temperature: 1.000000 Total energy: -1081.157766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.157766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.050470 (E_RNA) where: Base-Base interactions energy: -755.600 where: short stacking energy: -312.058 Base-Backbone interact. energy: -0.388 local terms energy: -327.062159 where: bonds (distance) C4'-P energy: -62.569 bonds (distance) P-C4' energy: -55.498 flat angles C4'-P-C4' energy: -70.341 flat angles P-C4'-P energy: -43.639 tors. eta vs tors. theta energy: -95.015 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: 4, replica: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -999.254748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.254748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.037386 (E_RNA) where: Base-Base interactions energy: -694.114 where: short stacking energy: -289.678 Base-Backbone interact. energy: -2.024 local terms energy: -308.899158 where: bonds (distance) C4'-P energy: -69.690 bonds (distance) P-C4' energy: -62.828 flat angles C4'-P-C4' energy: -58.466 flat angles P-C4'-P energy: -37.347 tors. eta vs tors. theta energy: -80.567 Dist. restrs. and SS energy: 5.783 (S_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: 102 Temperature: 1.100000 Total energy: -966.816797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.816797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.643790 (E_RNA) where: Base-Base interactions energy: -662.671 where: short stacking energy: -292.284 Base-Backbone interact. energy: -0.963 local terms energy: -310.009000 where: bonds (distance) C4'-P energy: -55.015 bonds (distance) P-C4' energy: -61.687 flat angles C4'-P-C4' energy: -63.641 flat angles P-C4'-P energy: -43.548 tors. eta vs tors. theta energy: -86.117 Dist. restrs. and SS energy: 6.827 (S_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: 102 Temperature: 1.150000 Total energy: -891.741812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.741812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.753774 (E_RNA) where: Base-Base interactions energy: -607.533 where: short stacking energy: -231.717 Base-Backbone interact. energy: 0.230 local terms energy: -288.449907 where: bonds (distance) C4'-P energy: -53.001 bonds (distance) P-C4' energy: -66.743 flat angles C4'-P-C4' energy: -63.960 flat angles P-C4'-P energy: -48.610 tors. eta vs tors. theta energy: -56.136 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: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -874.409914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.409914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.170190 (E_RNA) where: Base-Base interactions energy: -579.328 where: short stacking energy: -254.505 Base-Backbone interact. energy: 0.127 local terms energy: -300.969394 where: bonds (distance) C4'-P energy: -58.723 bonds (distance) P-C4' energy: -57.992 flat angles C4'-P-C4' energy: -67.340 flat angles P-C4'-P energy: -41.692 tors. eta vs tors. theta energy: -75.222 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: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -831.146727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.146727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.302858 (E_RNA) where: Base-Base interactions energy: -573.266 where: short stacking energy: -221.500 Base-Backbone interact. energy: 1.602 local terms energy: -261.638840 where: bonds (distance) C4'-P energy: -47.616 bonds (distance) P-C4' energy: -62.148 flat angles C4'-P-C4' energy: -51.776 flat angles P-C4'-P energy: -43.432 tors. eta vs tors. theta energy: -56.666 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -753.608204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.608204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.212314 (E_RNA) where: Base-Base interactions energy: -518.931 where: short stacking energy: -223.878 Base-Backbone interact. energy: 3.713 local terms energy: -241.995102 where: bonds (distance) C4'-P energy: -51.646 bonds (distance) P-C4' energy: -60.655 flat angles C4'-P-C4' energy: -52.618 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -45.984 Dist. restrs. and SS energy: 3.604 (S_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: 102 Temperature: 1.350000 Total energy: -709.732783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.732783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.149781 (E_RNA) where: Base-Base interactions energy: -482.252 where: short stacking energy: -197.997 Base-Backbone interact. energy: -0.298 local terms energy: -232.599295 where: bonds (distance) C4'-P energy: -60.307 bonds (distance) P-C4' energy: -51.733 flat angles C4'-P-C4' energy: -45.279 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -50.598 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: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1176.570100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.570100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.894006 (E_RNA) where: Base-Base interactions energy: -820.178 where: short stacking energy: -347.641 Base-Backbone interact. energy: -2.218 local terms energy: -359.498021 where: bonds (distance) C4'-P energy: -72.489 bonds (distance) P-C4' energy: -61.226 flat angles C4'-P-C4' energy: -79.068 flat angles P-C4'-P energy: -42.896 tors. eta vs tors. theta energy: -103.819 Dist. restrs. and SS energy: 5.324 (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: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1129.464723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.464723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.019008 (E_RNA) where: Base-Base interactions energy: -799.119 where: short stacking energy: -309.582 Base-Backbone interact. energy: -1.014 local terms energy: -335.886850 where: bonds (distance) C4'-P energy: -63.098 bonds (distance) P-C4' energy: -64.653 flat angles C4'-P-C4' energy: -72.033 flat angles P-C4'-P energy: -50.907 tors. eta vs tors. theta energy: -85.196 Dist. restrs. and SS energy: 6.554 (S_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: 103 Temperature: 1.000000 Total energy: -1084.639771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.639771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.613002 (E_RNA) where: Base-Base interactions energy: -735.289 where: short stacking energy: -314.195 Base-Backbone interact. energy: -0.369 local terms energy: -350.954866 where: bonds (distance) C4'-P energy: -58.756 bonds (distance) P-C4' energy: -64.928 flat angles C4'-P-C4' energy: -71.742 flat angles P-C4'-P energy: -48.226 tors. eta vs tors. theta energy: -107.303 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: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -955.204324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.204324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.902142 (E_RNA) where: Base-Base interactions energy: -635.424 where: short stacking energy: -280.249 Base-Backbone interact. energy: -0.129 local terms energy: -326.348830 where: bonds (distance) C4'-P energy: -64.247 bonds (distance) P-C4' energy: -60.670 flat angles C4'-P-C4' energy: -68.461 flat angles P-C4'-P energy: -55.455 tors. eta vs tors. theta energy: -77.515 Dist. restrs. and SS energy: 6.698 (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: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -942.255697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.255697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.887869 (E_RNA) where: Base-Base interactions energy: -647.651 where: short stacking energy: -273.478 Base-Backbone interact. energy: 0.277 local terms energy: -303.513100 where: bonds (distance) C4'-P energy: -67.438 bonds (distance) P-C4' energy: -44.997 flat angles C4'-P-C4' energy: -71.609 flat angles P-C4'-P energy: -38.495 tors. eta vs tors. theta energy: -80.975 Dist. restrs. and SS energy: 8.632 (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: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -875.769380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.769380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.843366 (E_RNA) where: Base-Base interactions energy: -604.672 where: short stacking energy: -260.183 Base-Backbone interact. energy: 0.210 local terms energy: -276.380896 where: bonds (distance) C4'-P energy: -54.837 bonds (distance) P-C4' energy: -58.667 flat angles C4'-P-C4' energy: -61.156 flat angles P-C4'-P energy: -42.877 tors. eta vs tors. theta energy: -58.844 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: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -929.463129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.463129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.178669 (E_RNA) where: Base-Base interactions energy: -632.229 where: short stacking energy: -271.394 Base-Backbone interact. energy: -1.227 local terms energy: -301.723305 where: bonds (distance) C4'-P energy: -52.577 bonds (distance) P-C4' energy: -61.616 flat angles C4'-P-C4' energy: -62.457 flat angles P-C4'-P energy: -47.861 tors. eta vs tors. theta energy: -77.212 Dist. restrs. and SS energy: 5.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -860.615258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.615258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.716201 (E_RNA) where: Base-Base interactions energy: -580.878 where: short stacking energy: -241.790 Base-Backbone interact. energy: 0.864 local terms energy: -281.702055 where: bonds (distance) C4'-P energy: -44.843 bonds (distance) P-C4' energy: -49.645 flat angles C4'-P-C4' energy: -67.606 flat angles P-C4'-P energy: -50.066 tors. eta vs tors. theta energy: -69.542 Dist. restrs. and SS energy: 1.101 (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: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -740.358810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.358810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.253415 (E_RNA) where: Base-Base interactions energy: -515.419 where: short stacking energy: -218.327 Base-Backbone interact. energy: 0.350 local terms energy: -229.184928 where: bonds (distance) C4'-P energy: -35.979 bonds (distance) P-C4' energy: -51.631 flat angles C4'-P-C4' energy: -61.685 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -46.726 Dist. restrs. and SS energy: 3.895 (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: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -723.947301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.947301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.945995 (E_RNA) where: Base-Base interactions energy: -492.259 where: short stacking energy: -204.522 Base-Backbone interact. energy: -1.381 local terms energy: -236.306582 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -54.938 flat angles C4'-P-C4' energy: -54.525 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 5.999 (S_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: 104 Temperature: 0.900000 Total energy: -1142.693693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.693693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.442611 (E_RNA) where: Base-Base interactions energy: -818.698 where: short stacking energy: -319.616 Base-Backbone interact. energy: -1.802 local terms energy: -327.943251 where: bonds (distance) C4'-P energy: -63.979 bonds (distance) P-C4' energy: -56.583 flat angles C4'-P-C4' energy: -72.501 flat angles P-C4'-P energy: -46.505 tors. eta vs tors. theta energy: -88.374 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: 104 Temperature: 0.950000 Total energy: -1133.077308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.077308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.002480 (E_RNA) where: Base-Base interactions energy: -783.056 where: short stacking energy: -333.996 Base-Backbone interact. energy: -0.523 local terms energy: -355.424173 where: bonds (distance) C4'-P energy: -63.493 bonds (distance) P-C4' energy: -61.719 flat angles C4'-P-C4' energy: -77.262 flat angles P-C4'-P energy: -51.459 tors. eta vs tors. theta energy: -101.491 Dist. restrs. and SS energy: 5.925 (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: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1079.298780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.298780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.267243 (E_RNA) where: Base-Base interactions energy: -740.381 where: short stacking energy: -320.827 Base-Backbone interact. energy: 1.199 local terms energy: -342.084536 where: bonds (distance) C4'-P energy: -63.535 bonds (distance) P-C4' energy: -60.115 flat angles C4'-P-C4' energy: -70.638 flat angles P-C4'-P energy: -48.374 tors. eta vs tors. theta energy: -99.423 Dist. restrs. and SS energy: 1.968 (S_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: 104 Temperature: 1.050000 Total energy: -977.329733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.329733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.240078 (E_RNA) where: Base-Base interactions energy: -674.068 where: short stacking energy: -312.035 Base-Backbone interact. energy: -0.039 local terms energy: -310.132294 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -63.549 flat angles C4'-P-C4' energy: -65.846 flat angles P-C4'-P energy: -48.311 tors. eta vs tors. theta energy: -89.304 Dist. restrs. and SS energy: 6.910 (S_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: 104 Temperature: 1.100000 Total energy: -951.059904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.059904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.239415 (E_RNA) where: Base-Base interactions energy: -646.029 where: short stacking energy: -261.389 Base-Backbone interact. energy: -0.511 local terms energy: -311.699373 where: bonds (distance) C4'-P energy: -65.215 bonds (distance) P-C4' energy: -53.074 flat angles C4'-P-C4' energy: -61.906 flat angles P-C4'-P energy: -53.787 tors. eta vs tors. theta energy: -77.718 Dist. restrs. and SS energy: 7.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -896.316065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.316065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.251928 (E_RNA) where: Base-Base interactions energy: -603.608 where: short stacking energy: -249.376 Base-Backbone interact. energy: -0.949 local terms energy: -296.694832 where: bonds (distance) C4'-P energy: -58.811 bonds (distance) P-C4' energy: -57.937 flat angles C4'-P-C4' energy: -71.041 flat angles P-C4'-P energy: -41.418 tors. eta vs tors. theta energy: -67.489 Dist. restrs. and SS energy: 4.936 (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: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -879.265285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.265285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.084414 (E_RNA) where: Base-Base interactions energy: -611.095 where: short stacking energy: -256.573 Base-Backbone interact. energy: -0.314 local terms energy: -274.675108 where: bonds (distance) C4'-P energy: -54.620 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -60.893 flat angles P-C4'-P energy: -41.432 tors. eta vs tors. theta energy: -73.699 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: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -876.639301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.639301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.894800 (E_RNA) where: Base-Base interactions energy: -589.968 where: short stacking energy: -233.775 Base-Backbone interact. energy: -0.643 local terms energy: -288.282984 where: bonds (distance) C4'-P energy: -59.028 bonds (distance) P-C4' energy: -58.447 flat angles C4'-P-C4' energy: -62.032 flat angles P-C4'-P energy: -39.872 tors. eta vs tors. theta energy: -68.904 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: 9, replica: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -733.142430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.142430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.883595 (E_RNA) where: Base-Base interactions energy: -503.111 where: short stacking energy: -199.512 Base-Backbone interact. energy: -0.419 local terms energy: -231.353621 where: bonds (distance) C4'-P energy: -51.124 bonds (distance) P-C4' energy: -53.710 flat angles C4'-P-C4' energy: -57.191 flat angles P-C4'-P energy: -30.291 tors. eta vs tors. theta energy: -39.038 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: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -717.895919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.895919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.189970 (E_RNA) where: Base-Base interactions energy: -481.288 where: short stacking energy: -191.194 Base-Backbone interact. energy: -1.356 local terms energy: -237.546430 where: bonds (distance) C4'-P energy: -34.473 bonds (distance) P-C4' energy: -51.975 flat angles C4'-P-C4' energy: -67.767 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -48.780 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: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1154.042294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.042294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.335035 (E_RNA) where: Base-Base interactions energy: -823.668 where: short stacking energy: -322.230 Base-Backbone interact. energy: -0.675 local terms energy: -335.991942 where: bonds (distance) C4'-P energy: -54.834 bonds (distance) P-C4' energy: -72.200 flat angles C4'-P-C4' energy: -69.137 flat angles P-C4'-P energy: -47.098 tors. eta vs tors. theta energy: -92.723 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: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1154.887706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.887706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.469983 (E_RNA) where: Base-Base interactions energy: -799.580 where: short stacking energy: -330.248 Base-Backbone interact. energy: -0.300 local terms energy: -360.590327 where: bonds (distance) C4'-P energy: -65.907 bonds (distance) P-C4' energy: -59.368 flat angles C4'-P-C4' energy: -71.302 flat angles P-C4'-P energy: -58.778 tors. eta vs tors. theta energy: -105.236 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: 3, replica: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1074.545954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.545954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.065319 (E_RNA) where: Base-Base interactions energy: -742.501 where: short stacking energy: -314.352 Base-Backbone interact. energy: 1.125 local terms energy: -334.689153 where: bonds (distance) C4'-P energy: -66.193 bonds (distance) P-C4' energy: -56.032 flat angles C4'-P-C4' energy: -71.273 flat angles P-C4'-P energy: -45.152 tors. eta vs tors. theta energy: -96.039 Dist. restrs. and SS energy: 1.519 (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: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -973.382079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.382079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.777926 (E_RNA) where: Base-Base interactions energy: -650.687 where: short stacking energy: -299.123 Base-Backbone interact. energy: -0.752 local terms energy: -328.339025 where: bonds (distance) C4'-P energy: -59.711 bonds (distance) P-C4' energy: -59.398 flat angles C4'-P-C4' energy: -68.445 flat angles P-C4'-P energy: -56.013 tors. eta vs tors. theta energy: -84.772 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: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -948.230888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.230888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.332643 (E_RNA) where: Base-Base interactions energy: -638.792 where: short stacking energy: -271.529 Base-Backbone interact. energy: -1.341 local terms energy: -313.199724 where: bonds (distance) C4'-P energy: -62.834 bonds (distance) P-C4' energy: -69.916 flat angles C4'-P-C4' energy: -63.377 flat angles P-C4'-P energy: -34.298 tors. eta vs tors. theta energy: -82.775 Dist. restrs. and SS energy: 5.102 (S_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: 105 Temperature: 1.150000 Total energy: -897.525609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.525609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.586224 (E_RNA) where: Base-Base interactions energy: -608.615 where: short stacking energy: -256.522 Base-Backbone interact. energy: -1.261 local terms energy: -294.710324 where: bonds (distance) C4'-P energy: -60.832 bonds (distance) P-C4' energy: -57.135 flat angles C4'-P-C4' energy: -54.308 flat angles P-C4'-P energy: -49.221 tors. eta vs tors. theta energy: -73.214 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: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -897.522217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.522217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.944365 (E_RNA) where: Base-Base interactions energy: -618.303 where: short stacking energy: -264.491 Base-Backbone interact. energy: -0.337 local terms energy: -285.303807 where: bonds (distance) C4'-P energy: -57.247 bonds (distance) P-C4' energy: -49.730 flat angles C4'-P-C4' energy: -67.062 flat angles P-C4'-P energy: -48.008 tors. eta vs tors. theta energy: -63.256 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: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -872.157379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.157379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.909202 (E_RNA) where: Base-Base interactions energy: -610.447 where: short stacking energy: -244.795 Base-Backbone interact. energy: 3.262 local terms energy: -266.724963 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -57.635 flat angles C4'-P-C4' energy: -61.690 flat angles P-C4'-P energy: -40.407 tors. eta vs tors. theta energy: -61.715 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: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -749.062176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.062176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.386878 (E_RNA) where: Base-Base interactions energy: -492.515 where: short stacking energy: -202.868 Base-Backbone interact. energy: 1.502 local terms energy: -264.373288 where: bonds (distance) C4'-P energy: -54.943 bonds (distance) P-C4' energy: -58.995 flat angles C4'-P-C4' energy: -55.220 flat angles P-C4'-P energy: -39.740 tors. eta vs tors. theta energy: -55.475 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: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -733.301179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.301179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.100574 (E_RNA) where: Base-Base interactions energy: -513.346 where: short stacking energy: -209.675 Base-Backbone interact. energy: -0.009 local terms energy: -222.745451 where: bonds (distance) C4'-P energy: -51.431 bonds (distance) P-C4' energy: -48.124 flat angles C4'-P-C4' energy: -50.346 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -40.307 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: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1161.803456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.803456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.856291 (E_RNA) where: Base-Base interactions energy: -809.706 where: short stacking energy: -348.198 Base-Backbone interact. energy: -0.323 local terms energy: -358.828146 where: bonds (distance) C4'-P energy: -60.422 bonds (distance) P-C4' energy: -57.896 flat angles C4'-P-C4' energy: -75.927 flat angles P-C4'-P energy: -57.920 tors. eta vs tors. theta energy: -106.663 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: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1122.772302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.772302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.421635 (E_RNA) where: Base-Base interactions energy: -794.925 where: short stacking energy: -315.337 Base-Backbone interact. energy: 3.386 local terms energy: -338.883181 where: bonds (distance) C4'-P energy: -64.437 bonds (distance) P-C4' energy: -59.438 flat angles C4'-P-C4' energy: -75.353 flat angles P-C4'-P energy: -59.041 tors. eta vs tors. theta energy: -80.614 Dist. restrs. and SS energy: 7.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1065.424877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.424877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.247122 (E_RNA) where: Base-Base interactions energy: -744.463 where: short stacking energy: -325.074 Base-Backbone interact. energy: 0.215 local terms energy: -322.998885 where: bonds (distance) C4'-P energy: -48.218 bonds (distance) P-C4' energy: -66.918 flat angles C4'-P-C4' energy: -65.568 flat angles P-C4'-P energy: -44.619 tors. eta vs tors. theta energy: -97.675 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: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -993.423477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.423477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.167097 (E_RNA) where: Base-Base interactions energy: -674.547 where: short stacking energy: -291.362 Base-Backbone interact. energy: -0.897 local terms energy: -324.722665 where: bonds (distance) C4'-P energy: -56.190 bonds (distance) P-C4' energy: -63.781 flat angles C4'-P-C4' energy: -70.108 flat angles P-C4'-P energy: -47.228 tors. eta vs tors. theta energy: -87.415 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: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -967.560503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.560503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.586500 (E_RNA) where: Base-Base interactions energy: -667.350 where: short stacking energy: -290.272 Base-Backbone interact. energy: -0.739 local terms energy: -306.497045 where: bonds (distance) C4'-P energy: -47.562 bonds (distance) P-C4' energy: -62.163 flat angles C4'-P-C4' energy: -64.124 flat angles P-C4'-P energy: -56.391 tors. eta vs tors. theta energy: -76.256 Dist. restrs. and SS energy: 7.026 (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: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -900.948777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.948777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.556074 (E_RNA) where: Base-Base interactions energy: -634.274 where: short stacking energy: -277.663 Base-Backbone interact. energy: -1.499 local terms energy: -270.783951 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -53.350 flat angles C4'-P-C4' energy: -60.794 flat angles P-C4'-P energy: -40.444 tors. eta vs tors. theta energy: -76.415 Dist. restrs. and SS energy: 5.607 (S_DIST_RNA) chem. 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: -897.329171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.329171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.620913 (E_RNA) where: Base-Base interactions energy: -605.266 where: short stacking energy: -257.161 Base-Backbone interact. energy: -1.509 local terms energy: -292.845929 where: bonds (distance) C4'-P energy: -61.136 bonds (distance) P-C4' energy: -53.016 flat angles C4'-P-C4' energy: -59.848 flat angles P-C4'-P energy: -41.413 tors. eta vs tors. theta energy: -77.433 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: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -832.009895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.009895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.271361 (E_RNA) where: Base-Base interactions energy: -594.341 where: short stacking energy: -234.083 Base-Backbone interact. energy: -0.380 local terms energy: -238.550834 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -60.084 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -40.039 tors. eta vs tors. theta energy: -59.459 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: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -734.757970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.757970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.254905 (E_RNA) where: Base-Base interactions energy: -491.803 where: short stacking energy: -212.812 Base-Backbone interact. energy: 0.607 local terms energy: -248.058025 where: bonds (distance) C4'-P energy: -58.165 bonds (distance) P-C4' energy: -56.339 flat angles C4'-P-C4' energy: -50.699 flat angles P-C4'-P energy: -41.240 tors. eta vs tors. theta energy: -41.615 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: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -746.047935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.047935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.998676 (E_RNA) where: Base-Base interactions energy: -521.861 where: short stacking energy: -218.321 Base-Backbone interact. energy: -0.328 local terms energy: -229.810203 where: bonds (distance) C4'-P energy: -49.071 bonds (distance) P-C4' energy: -56.212 flat angles C4'-P-C4' energy: -39.073 flat angles P-C4'-P energy: -35.585 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 5.951 (S_DIST_RNA) chem. 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: -1158.136643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.136643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.585925 (E_RNA) where: Base-Base interactions energy: -803.949 where: short stacking energy: -345.910 Base-Backbone interact. energy: -0.034 local terms energy: -361.603558 where: bonds (distance) C4'-P energy: -64.348 bonds (distance) P-C4' energy: -67.596 flat angles C4'-P-C4' energy: -74.723 flat angles P-C4'-P energy: -49.247 tors. eta vs tors. theta energy: -105.689 Dist. restrs. and SS energy: 7.449 (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: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1127.593977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.593977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.855037 (E_RNA) where: Base-Base interactions energy: -804.230 where: short stacking energy: -294.991 Base-Backbone interact. energy: -2.679 local terms energy: -326.945997 where: bonds (distance) C4'-P energy: -61.576 bonds (distance) P-C4' energy: -62.254 flat angles C4'-P-C4' energy: -65.111 flat angles P-C4'-P energy: -53.146 tors. eta vs tors. theta energy: -84.859 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: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1057.886734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.886734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.026231 (E_RNA) where: Base-Base interactions energy: -729.070 where: short stacking energy: -298.542 Base-Backbone interact. energy: -0.734 local terms energy: -330.221847 where: bonds (distance) C4'-P energy: -53.191 bonds (distance) P-C4' energy: -63.338 flat angles C4'-P-C4' energy: -69.799 flat angles P-C4'-P energy: -50.057 tors. eta vs tors. theta energy: -93.835 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: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -980.576047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.576047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.644679 (E_RNA) where: Base-Base interactions energy: -666.562 where: short stacking energy: -284.733 Base-Backbone interact. energy: -1.101 local terms energy: -319.981898 where: bonds (distance) C4'-P energy: -64.544 bonds (distance) P-C4' energy: -58.630 flat angles C4'-P-C4' energy: -71.873 flat angles P-C4'-P energy: -48.899 tors. eta vs tors. theta energy: -76.037 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: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -966.908225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.908225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.812693 (E_RNA) where: Base-Base interactions energy: -670.621 where: short stacking energy: -293.091 Base-Backbone interact. energy: -1.025 local terms energy: -302.166910 where: bonds (distance) C4'-P energy: -48.772 bonds (distance) P-C4' energy: -60.017 flat angles C4'-P-C4' energy: -68.587 flat angles P-C4'-P energy: -44.052 tors. eta vs tors. theta energy: -80.739 Dist. restrs. and SS energy: 6.904 (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: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -918.309439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.309439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.817095 (E_RNA) where: Base-Base interactions energy: -624.014 where: short stacking energy: -266.719 Base-Backbone interact. energy: 1.025 local terms energy: -297.827972 where: bonds (distance) C4'-P energy: -48.619 bonds (distance) P-C4' energy: -65.772 flat angles C4'-P-C4' energy: -63.603 flat angles P-C4'-P energy: -46.953 tors. eta vs tors. theta energy: -72.881 Dist. restrs. and SS energy: 2.508 (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: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -904.342240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.342240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.745064 (E_RNA) where: Base-Base interactions energy: -630.120 where: short stacking energy: -274.533 Base-Backbone interact. energy: -0.825 local terms energy: -279.800187 where: bonds (distance) C4'-P energy: -49.120 bonds (distance) P-C4' energy: -42.363 flat angles C4'-P-C4' energy: -67.385 flat angles P-C4'-P energy: -34.969 tors. eta vs tors. theta energy: -85.964 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: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -788.517852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.517852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.325441 (E_RNA) where: Base-Base interactions energy: -529.085 where: short stacking energy: -219.639 Base-Backbone interact. energy: -1.876 local terms energy: -265.364639 where: bonds (distance) C4'-P energy: -33.289 bonds (distance) P-C4' energy: -61.334 flat angles C4'-P-C4' energy: -63.971 flat angles P-C4'-P energy: -48.982 tors. eta vs tors. theta energy: -57.789 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: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -761.722113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.722113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.315715 (E_RNA) where: Base-Base interactions energy: -520.154 where: short stacking energy: -222.752 Base-Backbone interact. energy: -1.958 local terms energy: -243.203593 where: bonds (distance) C4'-P energy: -51.711 bonds (distance) P-C4' energy: -53.966 flat angles C4'-P-C4' energy: -45.224 flat angles P-C4'-P energy: -40.960 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 3.594 (S_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: 107 Temperature: 1.350000 Total energy: -742.980824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.980824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.243588 (E_RNA) where: Base-Base interactions energy: -507.862 where: short stacking energy: -208.513 Base-Backbone interact. energy: -1.511 local terms energy: -238.871125 where: bonds (distance) C4'-P energy: -46.528 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -59.235 flat angles P-C4'-P energy: -39.919 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 5.263 (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: 108 Temperature: 0.900000 Total energy: -1178.193762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.193762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.740883 (E_RNA) where: Base-Base interactions energy: -824.223 where: short stacking energy: -354.383 Base-Backbone interact. energy: -1.411 local terms energy: -359.106148 where: bonds (distance) C4'-P energy: -61.395 bonds (distance) P-C4' energy: -72.313 flat angles C4'-P-C4' energy: -75.893 flat angles P-C4'-P energy: -48.283 tors. eta vs tors. theta energy: -101.221 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: 2, replica: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1118.114828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.114828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.951963 (E_RNA) where: Base-Base interactions energy: -803.040 where: short stacking energy: -315.437 Base-Backbone interact. energy: 1.788 local terms energy: -323.700298 where: bonds (distance) C4'-P energy: -49.460 bonds (distance) P-C4' energy: -65.550 flat angles C4'-P-C4' energy: -71.788 flat angles P-C4'-P energy: -53.096 tors. eta vs tors. theta energy: -83.807 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: 3, replica: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1064.043357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.043357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.179080 (E_RNA) where: Base-Base interactions energy: -737.537 where: short stacking energy: -312.631 Base-Backbone interact. energy: -0.429 local terms energy: -330.212656 where: bonds (distance) C4'-P energy: -49.750 bonds (distance) P-C4' energy: -68.353 flat angles C4'-P-C4' energy: -68.941 flat angles P-C4'-P energy: -47.368 tors. eta vs tors. theta energy: -95.800 Dist. restrs. and SS energy: 4.136 (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: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1006.034245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.034245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.732155 (E_RNA) where: Base-Base interactions energy: -680.923 where: short stacking energy: -301.375 Base-Backbone interact. energy: -0.448 local terms energy: -330.360909 where: bonds (distance) C4'-P energy: -57.589 bonds (distance) P-C4' energy: -56.149 flat angles C4'-P-C4' energy: -73.514 flat angles P-C4'-P energy: -56.416 tors. eta vs tors. theta energy: -86.694 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: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -989.692391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.692391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.023444 (E_RNA) where: Base-Base interactions energy: -671.987 where: short stacking energy: -280.478 Base-Backbone interact. energy: -0.160 local terms energy: -323.876143 where: bonds (distance) C4'-P energy: -66.095 bonds (distance) P-C4' energy: -66.849 flat angles C4'-P-C4' energy: -58.852 flat angles P-C4'-P energy: -50.880 tors. eta vs tors. theta energy: -81.201 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: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -941.744042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.744042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.123999 (E_RNA) where: Base-Base interactions energy: -638.512 where: short stacking energy: -273.391 Base-Backbone interact. energy: -1.001 local terms energy: -302.610717 where: bonds (distance) C4'-P energy: -55.920 bonds (distance) P-C4' energy: -57.292 flat angles C4'-P-C4' energy: -65.226 flat angles P-C4'-P energy: -45.546 tors. eta vs tors. theta energy: -78.626 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: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -819.659563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.659563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.543152 (E_RNA) where: Base-Base interactions energy: -551.375 where: short stacking energy: -228.737 Base-Backbone interact. energy: -0.746 local terms energy: -273.422623 where: bonds (distance) C4'-P energy: -56.499 bonds (distance) P-C4' energy: -51.720 flat angles C4'-P-C4' energy: -63.646 flat angles P-C4'-P energy: -42.041 tors. eta vs tors. theta energy: -59.516 Dist. restrs. and SS energy: 5.884 (S_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: 108 Temperature: 1.250000 Total energy: -868.868648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.868648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.411981 (E_RNA) where: Base-Base interactions energy: -599.624 where: short stacking energy: -259.833 Base-Backbone interact. energy: -1.311 local terms energy: -273.476880 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -60.525 flat angles C4'-P-C4' energy: -71.011 flat angles P-C4'-P energy: -37.915 tors. eta vs tors. theta energy: -61.480 Dist. restrs. and SS energy: 5.543 (S_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: 108 Temperature: 1.300000 Total energy: -777.933579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.933579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.453342 (E_RNA) where: Base-Base interactions energy: -520.809 where: short stacking energy: -230.217 Base-Backbone interact. energy: -1.609 local terms energy: -260.034689 where: bonds (distance) C4'-P energy: -54.963 bonds (distance) P-C4' energy: -53.008 flat angles C4'-P-C4' energy: -61.401 flat angles P-C4'-P energy: -35.199 tors. eta vs tors. theta energy: -55.464 Dist. restrs. and SS energy: 4.520 (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: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -747.004956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.004956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.131683 (E_RNA) where: Base-Base interactions energy: -489.691 where: short stacking energy: -198.507 Base-Backbone interact. energy: -1.366 local terms energy: -257.073957 where: bonds (distance) C4'-P energy: -56.180 bonds (distance) P-C4' energy: -61.230 flat angles C4'-P-C4' energy: -57.882 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -45.518 Dist. restrs. and SS energy: 1.127 (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: 109 Temperature: 0.900000 Total energy: -1173.654934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.654934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.369536 (E_RNA) where: Base-Base interactions energy: -821.352 where: short stacking energy: -339.007 Base-Backbone interact. energy: -1.114 local terms energy: -357.903861 where: bonds (distance) C4'-P energy: -62.194 bonds (distance) P-C4' energy: -67.203 flat angles C4'-P-C4' energy: -76.577 flat angles P-C4'-P energy: -48.613 tors. eta vs tors. theta energy: -103.317 Dist. restrs. and SS energy: 6.715 (S_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: 109 Temperature: 0.950000 Total energy: -1113.441164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.441164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.595150 (E_RNA) where: Base-Base interactions energy: -809.824 where: short stacking energy: -296.955 Base-Backbone interact. energy: -1.110 local terms energy: -310.661642 where: bonds (distance) C4'-P energy: -56.497 bonds (distance) P-C4' energy: -56.652 flat angles C4'-P-C4' energy: -67.208 flat angles P-C4'-P energy: -47.926 tors. eta vs tors. theta energy: -82.379 Dist. restrs. and SS energy: 8.154 (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: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1066.640675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.640675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.704110 (E_RNA) where: Base-Base interactions energy: -744.956 where: short stacking energy: -317.807 Base-Backbone interact. energy: -0.589 local terms energy: -323.160051 where: bonds (distance) C4'-P energy: -67.957 bonds (distance) P-C4' energy: -49.750 flat angles C4'-P-C4' energy: -60.855 flat angles P-C4'-P energy: -41.150 tors. eta vs tors. theta energy: -103.448 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: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1023.536220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.536220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.219450 (E_RNA) where: Base-Base interactions energy: -702.799 where: short stacking energy: -310.266 Base-Backbone interact. energy: -1.349 local terms energy: -326.071178 where: bonds (distance) C4'-P energy: -50.700 bonds (distance) P-C4' energy: -60.208 flat angles C4'-P-C4' energy: -71.657 flat angles P-C4'-P energy: -52.901 tors. eta vs tors. theta energy: -90.605 Dist. restrs. and SS energy: 6.683 (S_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: 109 Temperature: 1.100000 Total energy: -946.646622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.646622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.394790 (E_RNA) where: Base-Base interactions energy: -655.823 where: short stacking energy: -286.787 Base-Backbone interact. energy: -0.305 local terms energy: -297.266944 where: bonds (distance) C4'-P energy: -54.288 bonds (distance) P-C4' energy: -56.709 flat angles C4'-P-C4' energy: -64.604 flat angles P-C4'-P energy: -37.003 tors. eta vs tors. theta energy: -84.664 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: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -913.795963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.795963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.086762 (E_RNA) where: Base-Base interactions energy: -623.077 where: short stacking energy: -267.195 Base-Backbone interact. energy: -0.416 local terms energy: -292.593932 where: bonds (distance) C4'-P energy: -49.869 bonds (distance) P-C4' energy: -60.585 flat angles C4'-P-C4' energy: -60.602 flat angles P-C4'-P energy: -37.917 tors. eta vs tors. theta energy: -83.621 Dist. restrs. and SS energy: 2.291 (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: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -842.598380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.598380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.182700 (E_RNA) where: Base-Base interactions energy: -574.388 where: short stacking energy: -247.898 Base-Backbone interact. energy: -1.618 local terms energy: -272.176826 where: bonds (distance) C4'-P energy: -52.360 bonds (distance) P-C4' energy: -57.233 flat angles C4'-P-C4' energy: -58.846 flat angles P-C4'-P energy: -35.529 tors. eta vs tors. theta energy: -68.209 Dist. restrs. and SS energy: 5.584 (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: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -811.986637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.986637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.228895 (E_RNA) where: Base-Base interactions energy: -516.094 where: short stacking energy: -231.700 Base-Backbone interact. energy: 0.607 local terms energy: -300.742734 where: bonds (distance) C4'-P energy: -55.302 bonds (distance) P-C4' energy: -67.645 flat angles C4'-P-C4' energy: -62.794 flat angles P-C4'-P energy: -49.434 tors. eta vs tors. theta energy: -65.568 Dist. restrs. and SS energy: 4.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -826.761857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.761857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.191762 (E_RNA) where: Base-Base interactions energy: -572.751 where: short stacking energy: -241.711 Base-Backbone interact. energy: -1.047 local terms energy: -260.392942 where: bonds (distance) C4'-P energy: -54.859 bonds (distance) P-C4' energy: -45.178 flat angles C4'-P-C4' energy: -56.420 flat angles P-C4'-P energy: -43.226 tors. eta vs tors. theta energy: -60.710 Dist. restrs. and SS energy: 7.430 (S_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: 109 Temperature: 1.350000 Total energy: -754.546809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.546809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.233468 (E_RNA) where: Base-Base interactions energy: -504.039 where: short stacking energy: -205.711 Base-Backbone interact. energy: 0.946 local terms energy: -255.140063 where: bonds (distance) C4'-P energy: -51.937 bonds (distance) P-C4' energy: -60.077 flat angles C4'-P-C4' energy: -58.661 flat angles P-C4'-P energy: -39.804 tors. eta vs tors. theta energy: -44.661 Dist. restrs. and SS energy: 3.687 (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: 110 Temperature: 0.900000 Total energy: -1164.121262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.121262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.797557 (E_RNA) where: Base-Base interactions energy: -802.224 where: short stacking energy: -351.301 Base-Backbone interact. energy: -1.144 local terms energy: -366.429940 where: bonds (distance) C4'-P energy: -65.819 bonds (distance) P-C4' energy: -62.812 flat angles C4'-P-C4' energy: -77.962 flat angles P-C4'-P energy: -57.201 tors. eta vs tors. theta energy: -102.636 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: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1095.680361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.680361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.501081 (E_RNA) where: Base-Base interactions energy: -776.679 where: short stacking energy: -306.225 Base-Backbone interact. energy: -0.453 local terms energy: -325.368769 where: bonds (distance) C4'-P energy: -67.633 bonds (distance) P-C4' energy: -55.993 flat angles C4'-P-C4' energy: -69.959 flat angles P-C4'-P energy: -42.254 tors. eta vs tors. theta energy: -89.529 Dist. restrs. and SS energy: 6.821 (S_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: 110 Temperature: 1.000000 Total energy: -1064.870689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.870689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.178716 (E_RNA) where: Base-Base interactions energy: -738.007 where: short stacking energy: -312.838 Base-Backbone interact. energy: -1.176 local terms energy: -332.995434 where: bonds (distance) C4'-P energy: -54.816 bonds (distance) P-C4' energy: -60.174 flat angles C4'-P-C4' energy: -71.345 flat angles P-C4'-P energy: -56.564 tors. eta vs tors. theta energy: -90.096 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: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -988.627757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.627757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.473637 (E_RNA) where: Base-Base interactions energy: -685.467 where: short stacking energy: -287.262 Base-Backbone interact. energy: 1.467 local terms energy: -310.474032 where: bonds (distance) C4'-P energy: -57.834 bonds (distance) P-C4' energy: -48.811 flat angles C4'-P-C4' energy: -65.301 flat angles P-C4'-P energy: -54.358 tors. eta vs tors. theta energy: -84.170 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: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -977.178869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.178869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.547704 (E_RNA) where: Base-Base interactions energy: -661.885 where: short stacking energy: -281.699 Base-Backbone interact. energy: -0.056 local terms energy: -316.607388 where: bonds (distance) C4'-P energy: -54.787 bonds (distance) P-C4' energy: -61.187 flat angles C4'-P-C4' energy: -72.686 flat angles P-C4'-P energy: -41.745 tors. eta vs tors. theta energy: -86.203 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: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -924.115585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.115585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.493780 (E_RNA) where: Base-Base interactions energy: -613.639 where: short stacking energy: -280.917 Base-Backbone interact. energy: -0.307 local terms energy: -317.547575 where: bonds (distance) C4'-P energy: -62.330 bonds (distance) P-C4' energy: -67.870 flat angles C4'-P-C4' energy: -59.664 flat angles P-C4'-P energy: -40.501 tors. eta vs tors. theta energy: -87.184 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: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -853.215888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.215888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.773659 (E_RNA) where: Base-Base interactions energy: -575.653 where: short stacking energy: -244.674 Base-Backbone interact. energy: 1.380 local terms energy: -285.500492 where: bonds (distance) C4'-P energy: -50.038 bonds (distance) P-C4' energy: -62.503 flat angles C4'-P-C4' energy: -59.202 flat angles P-C4'-P energy: -39.964 tors. eta vs tors. theta energy: -73.793 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: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -817.195427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.195427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.607694 (E_RNA) where: Base-Base interactions energy: -557.777 where: short stacking energy: -234.181 Base-Backbone interact. energy: -0.150 local terms energy: -268.680391 where: bonds (distance) C4'-P energy: -50.993 bonds (distance) P-C4' energy: -62.524 flat angles C4'-P-C4' energy: -64.239 flat angles P-C4'-P energy: -37.399 tors. eta vs tors. theta energy: -53.525 Dist. restrs. and SS energy: 9.412 (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: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -812.187706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.187706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.525654 (E_RNA) where: Base-Base interactions energy: -556.115 where: short stacking energy: -229.473 Base-Backbone interact. energy: 2.383 local terms energy: -265.794160 where: bonds (distance) C4'-P energy: -57.176 bonds (distance) P-C4' energy: -53.865 flat angles C4'-P-C4' energy: -57.174 flat angles P-C4'-P energy: -42.265 tors. eta vs tors. theta energy: -55.314 Dist. restrs. and SS energy: 7.338 (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: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -725.968788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.968788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.493112 (E_RNA) where: Base-Base interactions energy: -502.341 where: short stacking energy: -228.559 Base-Backbone interact. energy: 0.980 local terms energy: -228.131897 where: bonds (distance) C4'-P energy: -42.605 bonds (distance) P-C4' energy: -57.768 flat angles C4'-P-C4' energy: -46.151 flat angles P-C4'-P energy: -31.490 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 3.524 (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: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1174.934226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.934226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.427418 (E_RNA) where: Base-Base interactions energy: -829.507 where: short stacking energy: -352.833 Base-Backbone interact. energy: -0.744 local terms energy: -351.175735 where: bonds (distance) C4'-P energy: -60.105 bonds (distance) P-C4' energy: -53.262 flat angles C4'-P-C4' energy: -76.511 flat angles P-C4'-P energy: -51.035 tors. eta vs tors. theta energy: -110.263 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: 2, replica: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1120.913369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.913369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.366409 (E_RNA) where: Base-Base interactions energy: -801.951 where: short stacking energy: -306.386 Base-Backbone interact. energy: 0.060 local terms energy: -326.475583 where: bonds (distance) C4'-P energy: -63.249 bonds (distance) P-C4' energy: -57.943 flat angles C4'-P-C4' energy: -66.194 flat angles P-C4'-P energy: -47.522 tors. eta vs tors. theta energy: -91.568 Dist. restrs. and SS energy: 7.453 (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: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1054.427537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.427537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.143395 (E_RNA) where: Base-Base interactions energy: -722.798 where: short stacking energy: -323.262 Base-Backbone interact. energy: 1.791 local terms energy: -339.135803 where: bonds (distance) C4'-P energy: -54.780 bonds (distance) P-C4' energy: -58.375 flat angles C4'-P-C4' energy: -72.638 flat angles P-C4'-P energy: -53.290 tors. eta vs tors. theta energy: -100.053 Dist. restrs. and SS energy: 5.716 (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: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1013.895078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.895078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.053335 (E_RNA) where: Base-Base interactions energy: -701.634 where: short stacking energy: -302.834 Base-Backbone interact. energy: -1.733 local terms energy: -316.686312 where: bonds (distance) C4'-P energy: -65.012 bonds (distance) P-C4' energy: -59.579 flat angles C4'-P-C4' energy: -61.348 flat angles P-C4'-P energy: -48.681 tors. eta vs tors. theta energy: -82.066 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: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -958.882167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.882167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.173762 (E_RNA) where: Base-Base interactions energy: -656.141 where: short stacking energy: -263.818 Base-Backbone interact. energy: -1.989 local terms energy: -303.043770 where: bonds (distance) C4'-P energy: -60.449 bonds (distance) P-C4' energy: -61.382 flat angles C4'-P-C4' energy: -65.655 flat angles P-C4'-P energy: -40.909 tors. eta vs tors. theta energy: -74.649 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: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -836.099153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.099153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.313827 (E_RNA) where: Base-Base interactions energy: -567.062 where: short stacking energy: -242.671 Base-Backbone interact. energy: -1.228 local terms energy: -270.023580 where: bonds (distance) C4'-P energy: -50.694 bonds (distance) P-C4' energy: -45.252 flat angles C4'-P-C4' energy: -69.612 flat angles P-C4'-P energy: -39.123 tors. eta vs tors. theta energy: -65.343 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -919.688816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.688816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.247564 (E_RNA) where: Base-Base interactions energy: -633.658 where: short stacking energy: -277.902 Base-Backbone interact. energy: -1.213 local terms energy: -292.376489 where: bonds (distance) C4'-P energy: -47.566 bonds (distance) P-C4' energy: -52.239 flat angles C4'-P-C4' energy: -57.146 flat angles P-C4'-P energy: -51.154 tors. eta vs tors. theta energy: -84.272 Dist. restrs. and SS energy: 7.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -862.442353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.442353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.622457 (E_RNA) where: Base-Base interactions energy: -601.381 where: short stacking energy: -247.048 Base-Backbone interact. energy: -1.846 local terms energy: -265.395617 where: bonds (distance) C4'-P energy: -54.658 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -56.987 flat angles P-C4'-P energy: -41.701 tors. eta vs tors. theta energy: -67.359 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: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -809.288688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.288688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.995274 (E_RNA) where: Base-Base interactions energy: -571.352 where: short stacking energy: -239.382 Base-Backbone interact. energy: -1.519 local terms energy: -244.124475 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -59.880 flat angles C4'-P-C4' energy: -58.807 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -58.654 Dist. restrs. and SS energy: 7.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -708.974359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.974359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.165928 (E_RNA) where: Base-Base interactions energy: -486.193 where: short stacking energy: -214.676 Base-Backbone interact. energy: 0.769 local terms energy: -226.741674 where: bonds (distance) C4'-P energy: -37.646 bonds (distance) P-C4' energy: -49.529 flat angles C4'-P-C4' energy: -68.267 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 3.192 (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: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1176.012660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.012660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.278121 (E_RNA) where: Base-Base interactions energy: -821.191 where: short stacking energy: -338.254 Base-Backbone interact. energy: -0.558 local terms energy: -360.528693 where: bonds (distance) C4'-P energy: -60.144 bonds (distance) P-C4' energy: -74.132 flat angles C4'-P-C4' energy: -71.639 flat angles P-C4'-P energy: -48.783 tors. eta vs tors. theta energy: -105.830 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: 2, replica: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1137.261246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.261246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.283814 (E_RNA) where: Base-Base interactions energy: -814.200 where: short stacking energy: -323.856 Base-Backbone interact. energy: 0.023 local terms energy: -329.106940 where: bonds (distance) C4'-P energy: -63.354 bonds (distance) P-C4' energy: -56.487 flat angles C4'-P-C4' energy: -74.474 flat angles P-C4'-P energy: -43.970 tors. eta vs tors. theta energy: -90.821 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: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1023.606797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.606797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.407454 (E_RNA) where: Base-Base interactions energy: -690.099 where: short stacking energy: -295.175 Base-Backbone interact. energy: -0.053 local terms energy: -339.255728 where: bonds (distance) C4'-P energy: -58.174 bonds (distance) P-C4' energy: -74.028 flat angles C4'-P-C4' energy: -66.238 flat angles P-C4'-P energy: -48.248 tors. eta vs tors. theta energy: -92.568 Dist. restrs. and SS energy: 5.801 (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: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1043.378804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.378804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.898134 (E_RNA) where: Base-Base interactions energy: -733.393 where: short stacking energy: -315.980 Base-Backbone interact. energy: 0.124 local terms energy: -317.629524 where: bonds (distance) C4'-P energy: -55.984 bonds (distance) P-C4' energy: -51.652 flat angles C4'-P-C4' energy: -70.660 flat angles P-C4'-P energy: -52.751 tors. eta vs tors. theta energy: -86.583 Dist. restrs. and SS energy: 7.519 (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: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -934.109841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.109841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.855022 (E_RNA) where: Base-Base interactions energy: -634.046 where: short stacking energy: -266.886 Base-Backbone interact. energy: -0.517 local terms energy: -302.292462 where: bonds (distance) C4'-P energy: -62.138 bonds (distance) P-C4' energy: -60.637 flat angles C4'-P-C4' energy: -64.595 flat angles P-C4'-P energy: -40.002 tors. eta vs tors. theta energy: -74.921 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. 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: -880.816686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.816686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.722695 (E_RNA) where: Base-Base interactions energy: -585.937 where: short stacking energy: -253.760 Base-Backbone interact. energy: -0.831 local terms energy: -295.954678 where: bonds (distance) C4'-P energy: -60.289 bonds (distance) P-C4' energy: -62.887 flat angles C4'-P-C4' energy: -61.907 flat angles P-C4'-P energy: -46.911 tors. eta vs tors. theta energy: -63.960 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: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -913.021938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.021938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.959368 (E_RNA) where: Base-Base interactions energy: -645.656 where: short stacking energy: -249.333 Base-Backbone interact. energy: 3.562 local terms energy: -277.865027 where: bonds (distance) C4'-P energy: -50.640 bonds (distance) P-C4' energy: -50.160 flat angles C4'-P-C4' energy: -64.776 flat angles P-C4'-P energy: -40.071 tors. eta vs tors. theta energy: -72.217 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: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -858.743853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.743853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.704479 (E_RNA) where: Base-Base interactions energy: -585.476 where: short stacking energy: -251.204 Base-Backbone interact. energy: 2.199 local terms energy: -283.426806 where: bonds (distance) C4'-P energy: -53.798 bonds (distance) P-C4' energy: -63.270 flat angles C4'-P-C4' energy: -60.411 flat angles P-C4'-P energy: -35.960 tors. eta vs tors. theta energy: -69.988 Dist. restrs. and SS energy: 7.961 (S_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: -818.997766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.997766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.053761 (E_RNA) where: Base-Base interactions energy: -557.956 where: short stacking energy: -224.725 Base-Backbone interact. energy: -1.984 local terms energy: -264.114100 where: bonds (distance) C4'-P energy: -48.592 bonds (distance) P-C4' energy: -53.808 flat angles C4'-P-C4' energy: -56.940 flat angles P-C4'-P energy: -43.668 tors. eta vs tors. theta energy: -61.107 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: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -720.037496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.037496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.540141 (E_RNA) where: Base-Base interactions energy: -487.551 where: short stacking energy: -217.537 Base-Backbone interact. energy: -0.784 local terms energy: -238.204326 where: bonds (distance) C4'-P energy: -53.849 bonds (distance) P-C4' energy: -51.318 flat angles C4'-P-C4' energy: -50.730 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: 6.503 (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: 113 Temperature: 0.900000 Total energy: -1170.239595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.239595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.323976 (E_RNA) where: Base-Base interactions energy: -812.021 where: short stacking energy: -347.476 Base-Backbone interact. energy: -0.400 local terms energy: -363.903265 where: bonds (distance) C4'-P energy: -66.048 bonds (distance) P-C4' energy: -76.065 flat angles C4'-P-C4' energy: -75.251 flat angles P-C4'-P energy: -43.721 tors. eta vs tors. theta energy: -102.818 Dist. restrs. and SS energy: 6.084 (S_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: 113 Temperature: 0.950000 Total energy: -1116.758705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.758705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.467535 (E_RNA) where: Base-Base interactions energy: -790.532 where: short stacking energy: -299.305 Base-Backbone interact. energy: -1.044 local terms energy: -331.891111 where: bonds (distance) C4'-P energy: -66.358 bonds (distance) P-C4' energy: -70.360 flat angles C4'-P-C4' energy: -66.314 flat angles P-C4'-P energy: -46.349 tors. eta vs tors. theta energy: -82.511 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: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1019.802449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.802449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.115333 (E_RNA) where: Base-Base interactions energy: -709.705 where: short stacking energy: -291.846 Base-Backbone interact. energy: -0.054 local terms energy: -315.356986 where: bonds (distance) C4'-P energy: -53.700 bonds (distance) P-C4' energy: -62.950 flat angles C4'-P-C4' energy: -68.102 flat angles P-C4'-P energy: -47.920 tors. eta vs tors. theta energy: -82.685 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: 4, replica: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1026.430174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.430174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.721750 (E_RNA) where: Base-Base interactions energy: -724.810 where: short stacking energy: -295.870 Base-Backbone interact. energy: -1.019 local terms energy: -305.893143 where: bonds (distance) C4'-P energy: -55.095 bonds (distance) P-C4' energy: -52.655 flat angles C4'-P-C4' energy: -66.767 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -95.262 Dist. restrs. and SS energy: 5.292 (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: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -946.869089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.869089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.505105 (E_RNA) where: Base-Base interactions energy: -646.626 where: short stacking energy: -264.739 Base-Backbone interact. energy: -1.084 local terms energy: -300.795550 where: bonds (distance) C4'-P energy: -49.488 bonds (distance) P-C4' energy: -62.445 flat angles C4'-P-C4' energy: -65.205 flat angles P-C4'-P energy: -48.626 tors. eta vs tors. theta energy: -75.031 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: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -937.394105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.394105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.770122 (E_RNA) where: Base-Base interactions energy: -645.379 where: short stacking energy: -288.109 Base-Backbone interact. energy: 0.114 local terms energy: -298.505758 where: bonds (distance) C4'-P energy: -67.699 bonds (distance) P-C4' energy: -61.799 flat angles C4'-P-C4' energy: -53.842 flat angles P-C4'-P energy: -46.329 tors. eta vs tors. theta energy: -68.836 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: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -816.193535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.193535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.460069 (E_RNA) where: Base-Base interactions energy: -541.191 where: short stacking energy: -239.700 Base-Backbone interact. energy: -0.460 local terms energy: -276.808652 where: bonds (distance) C4'-P energy: -58.521 bonds (distance) P-C4' energy: -52.744 flat angles C4'-P-C4' energy: -63.248 flat angles P-C4'-P energy: -42.016 tors. eta vs tors. theta energy: -60.280 Dist. restrs. and SS energy: 2.267 (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: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -887.377858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.377858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.354582 (E_RNA) where: Base-Base interactions energy: -594.043 where: short stacking energy: -265.086 Base-Backbone interact. energy: -0.443 local terms energy: -300.868634 where: bonds (distance) C4'-P energy: -58.905 bonds (distance) P-C4' energy: -55.425 flat angles C4'-P-C4' energy: -62.398 flat angles P-C4'-P energy: -51.201 tors. eta vs tors. theta energy: -72.940 Dist. restrs. and SS energy: 7.977 (S_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: 113 Temperature: 1.300000 Total energy: -830.652833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.652833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.469978 (E_RNA) where: Base-Base interactions energy: -569.317 where: short stacking energy: -239.552 Base-Backbone interact. energy: 1.055 local terms energy: -267.208368 where: bonds (distance) C4'-P energy: -44.673 bonds (distance) P-C4' energy: -56.451 flat angles C4'-P-C4' energy: -60.819 flat angles P-C4'-P energy: -40.944 tors. eta vs tors. theta energy: -64.322 Dist. restrs. and SS energy: 4.817 (S_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: 113 Temperature: 1.350000 Total energy: -737.122641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.122641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.635280 (E_RNA) where: Base-Base interactions energy: -498.152 where: short stacking energy: -228.828 Base-Backbone interact. energy: 0.308 local terms energy: -243.791576 where: bonds (distance) C4'-P energy: -51.469 bonds (distance) P-C4' energy: -52.514 flat angles C4'-P-C4' energy: -52.412 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -58.948 Dist. restrs. and SS energy: 4.513 (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: 114 Temperature: 0.900000 Total energy: -1193.373224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.373224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.727085 (E_RNA) where: Base-Base interactions energy: -820.346 where: short stacking energy: -355.007 Base-Backbone interact. energy: -1.007 local terms energy: -378.374996 where: bonds (distance) C4'-P energy: -70.209 bonds (distance) P-C4' energy: -64.397 flat angles C4'-P-C4' energy: -76.292 flat angles P-C4'-P energy: -57.626 tors. eta vs tors. theta energy: -109.852 Dist. restrs. and SS energy: 6.354 (S_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: 114 Temperature: 0.950000 Total energy: -1106.046834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.046834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.166882 (E_RNA) where: Base-Base interactions energy: -780.260 where: short stacking energy: -309.921 Base-Backbone interact. energy: -1.349 local terms energy: -331.558163 where: bonds (distance) C4'-P energy: -55.911 bonds (distance) P-C4' energy: -62.340 flat angles C4'-P-C4' energy: -74.473 flat angles P-C4'-P energy: -48.170 tors. eta vs tors. theta energy: -90.665 Dist. restrs. and SS energy: 7.120 (S_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: 114 Temperature: 1.000000 Total energy: -1038.928181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.928181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.931299 (E_RNA) where: Base-Base interactions energy: -711.252 where: short stacking energy: -301.441 Base-Backbone interact. energy: -0.149 local terms energy: -332.530359 where: bonds (distance) C4'-P energy: -70.671 bonds (distance) P-C4' energy: -53.997 flat angles C4'-P-C4' energy: -67.046 flat angles P-C4'-P energy: -47.816 tors. eta vs tors. theta energy: -93.000 Dist. restrs. and SS energy: 5.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1043.498938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.498938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.467973 (E_RNA) where: Base-Base interactions energy: -708.793 where: short stacking energy: -310.577 Base-Backbone interact. energy: -0.779 local terms energy: -339.895574 where: bonds (distance) C4'-P energy: -61.684 bonds (distance) P-C4' energy: -71.606 flat angles C4'-P-C4' energy: -69.817 flat angles P-C4'-P energy: -47.763 tors. eta vs tors. theta energy: -89.026 Dist. restrs. and SS energy: 5.969 (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: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -945.244810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.244810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.361299 (E_RNA) where: Base-Base interactions energy: -627.815 where: short stacking energy: -282.728 Base-Backbone interact. energy: 2.643 local terms energy: -324.190061 where: bonds (distance) C4'-P energy: -60.935 bonds (distance) P-C4' energy: -61.651 flat angles C4'-P-C4' energy: -75.728 flat angles P-C4'-P energy: -47.252 tors. eta vs tors. theta energy: -78.625 Dist. restrs. and SS energy: 4.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -944.407344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.407344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.316882 (E_RNA) where: Base-Base interactions energy: -652.055 where: short stacking energy: -271.670 Base-Backbone interact. energy: -1.044 local terms energy: -298.218069 where: bonds (distance) C4'-P energy: -54.733 bonds (distance) P-C4' energy: -56.016 flat angles C4'-P-C4' energy: -70.483 flat angles P-C4'-P energy: -46.858 tors. eta vs tors. theta energy: -70.129 Dist. restrs. and SS energy: 6.910 (S_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: 114 Temperature: 1.200000 Total energy: -903.521468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.521468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.653478 (E_RNA) where: Base-Base interactions energy: -609.455 where: short stacking energy: -257.706 Base-Backbone interact. energy: -0.954 local terms energy: -300.243742 where: bonds (distance) C4'-P energy: -56.799 bonds (distance) P-C4' energy: -66.521 flat angles C4'-P-C4' energy: -64.735 flat angles P-C4'-P energy: -47.639 tors. eta vs tors. theta energy: -64.550 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: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -803.854634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.854634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.292919 (E_RNA) where: Base-Base interactions energy: -552.523 where: short stacking energy: -228.877 Base-Backbone interact. energy: -0.740 local terms energy: -253.030011 where: bonds (distance) C4'-P energy: -46.944 bonds (distance) P-C4' energy: -70.365 flat angles C4'-P-C4' energy: -46.703 flat angles P-C4'-P energy: -41.408 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 2.438 (S_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: 114 Temperature: 1.300000 Total energy: -842.596354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.596354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.345246 (E_RNA) where: Base-Base interactions energy: -573.827 where: short stacking energy: -238.830 Base-Backbone interact. energy: 1.344 local terms energy: -276.862010 where: bonds (distance) C4'-P energy: -47.280 bonds (distance) P-C4' energy: -56.319 flat angles C4'-P-C4' energy: -64.123 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -75.353 Dist. restrs. and SS energy: 6.749 (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: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -718.702924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.702924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.085730 (E_RNA) where: Base-Base interactions energy: -492.918 where: short stacking energy: -196.101 Base-Backbone interact. energy: -1.734 local terms energy: -229.433839 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -67.169 flat angles C4'-P-C4' energy: -49.959 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -42.387 Dist. restrs. and SS energy: 5.383 (S_DIST_RNA) chem. 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: -1164.594648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.594648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.420923 (E_RNA) where: Base-Base interactions energy: -808.695 where: short stacking energy: -350.334 Base-Backbone interact. energy: -1.883 local terms energy: -360.842680 where: bonds (distance) C4'-P energy: -57.168 bonds (distance) P-C4' energy: -63.608 flat angles C4'-P-C4' energy: -76.380 flat angles P-C4'-P energy: -53.605 tors. eta vs tors. theta energy: -110.082 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: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1116.797739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.797739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.691960 (E_RNA) where: Base-Base interactions energy: -794.071 where: short stacking energy: -308.492 Base-Backbone interact. energy: -4.120 local terms energy: -324.500397 where: bonds (distance) C4'-P energy: -67.055 bonds (distance) P-C4' energy: -60.273 flat angles C4'-P-C4' energy: -63.716 flat angles P-C4'-P energy: -49.518 tors. eta vs tors. theta energy: -83.939 Dist. restrs. and SS energy: 5.894 (S_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: 115 Temperature: 1.000000 Total energy: -1064.878068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.878068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.842071 (E_RNA) where: Base-Base interactions energy: -740.744 where: short stacking energy: -315.702 Base-Backbone interact. energy: -1.423 local terms energy: -328.675474 where: bonds (distance) C4'-P energy: -58.875 bonds (distance) P-C4' energy: -61.641 flat angles C4'-P-C4' energy: -75.418 flat angles P-C4'-P energy: -45.366 tors. eta vs tors. theta energy: -87.375 Dist. restrs. and SS energy: 5.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1009.362531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.362531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.068137 (E_RNA) where: Base-Base interactions energy: -658.586 where: short stacking energy: -287.098 Base-Backbone interact. energy: -0.983 local terms energy: -356.499597 where: bonds (distance) C4'-P energy: -65.092 bonds (distance) P-C4' energy: -72.427 flat angles C4'-P-C4' energy: -74.780 flat angles P-C4'-P energy: -53.159 tors. eta vs tors. theta energy: -91.041 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: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -934.664894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.664894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.945119 (E_RNA) where: Base-Base interactions energy: -627.647 where: short stacking energy: -271.969 Base-Backbone interact. energy: -2.005 local terms energy: -307.293251 where: bonds (distance) C4'-P energy: -56.766 bonds (distance) P-C4' energy: -68.048 flat angles C4'-P-C4' energy: -61.413 flat angles P-C4'-P energy: -38.929 tors. eta vs tors. theta energy: -82.136 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -910.123221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.123221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.230323 (E_RNA) where: Base-Base interactions energy: -624.336 where: short stacking energy: -258.728 Base-Backbone interact. energy: -0.910 local terms energy: -291.984096 where: bonds (distance) C4'-P energy: -55.171 bonds (distance) P-C4' energy: -46.968 flat angles C4'-P-C4' energy: -68.984 flat angles P-C4'-P energy: -44.210 tors. eta vs tors. theta energy: -76.651 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: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -929.517589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.517589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.539577 (E_RNA) where: Base-Base interactions energy: -640.055 where: short stacking energy: -277.199 Base-Backbone interact. energy: 1.666 local terms energy: -296.150832 where: bonds (distance) C4'-P energy: -56.450 bonds (distance) P-C4' energy: -54.960 flat angles C4'-P-C4' energy: -65.995 flat angles P-C4'-P energy: -40.002 tors. eta vs tors. theta energy: -78.744 Dist. restrs. and SS energy: 5.022 (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: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -827.210940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.210940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.067374 (E_RNA) where: Base-Base interactions energy: -562.636 where: short stacking energy: -237.824 Base-Backbone interact. energy: 0.012 local terms energy: -265.443455 where: bonds (distance) C4'-P energy: -41.030 bonds (distance) P-C4' energy: -57.285 flat angles C4'-P-C4' energy: -62.849 flat angles P-C4'-P energy: -33.667 tors. eta vs tors. theta energy: -70.613 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: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -858.613395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.613395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.063933 (E_RNA) where: Base-Base interactions energy: -586.518 where: short stacking energy: -254.352 Base-Backbone interact. energy: 0.396 local terms energy: -280.942558 where: bonds (distance) C4'-P energy: -54.397 bonds (distance) P-C4' energy: -55.599 flat angles C4'-P-C4' energy: -65.421 flat angles P-C4'-P energy: -34.556 tors. eta vs tors. theta energy: -70.968 Dist. restrs. and SS energy: 8.451 (S_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: 115 Temperature: 1.350000 Total energy: -709.407923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.407923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.288998 (E_RNA) where: Base-Base interactions energy: -494.711 where: short stacking energy: -204.965 Base-Backbone interact. energy: -3.727 local terms energy: -215.851069 where: bonds (distance) C4'-P energy: -50.324 bonds (distance) P-C4' energy: -47.196 flat angles C4'-P-C4' energy: -55.167 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 4.881 (S_DIST_RNA) chem. 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: -1173.666213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.666213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.927807 (E_RNA) where: Base-Base interactions energy: -801.673 where: short stacking energy: -355.557 Base-Backbone interact. energy: -1.438 local terms energy: -376.817003 where: bonds (distance) C4'-P energy: -66.046 bonds (distance) P-C4' energy: -60.660 flat angles C4'-P-C4' energy: -75.087 flat angles P-C4'-P energy: -61.799 tors. eta vs tors. theta energy: -113.225 Dist. restrs. and SS energy: 6.262 (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: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1107.184081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.184081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.114878 (E_RNA) where: Base-Base interactions energy: -774.229 where: short stacking energy: -306.638 Base-Backbone interact. energy: -1.101 local terms energy: -338.784196 where: bonds (distance) C4'-P energy: -64.389 bonds (distance) P-C4' energy: -64.832 flat angles C4'-P-C4' energy: -71.231 flat angles P-C4'-P energy: -50.461 tors. eta vs tors. theta energy: -87.872 Dist. restrs. and SS energy: 6.931 (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: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1035.788247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.788247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.066753 (E_RNA) where: Base-Base interactions energy: -712.553 where: short stacking energy: -287.836 Base-Backbone interact. energy: -2.077 local terms energy: -327.436781 where: bonds (distance) C4'-P energy: -58.546 bonds (distance) P-C4' energy: -60.117 flat angles C4'-P-C4' energy: -71.405 flat angles P-C4'-P energy: -50.753 tors. eta vs tors. theta energy: -86.615 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: 4, replica: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1029.703206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.703206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.143793 (E_RNA) where: Base-Base interactions energy: -718.842 where: short stacking energy: -299.219 Base-Backbone interact. energy: -0.730 local terms energy: -316.571590 where: bonds (distance) C4'-P energy: -50.113 bonds (distance) P-C4' energy: -63.593 flat angles C4'-P-C4' energy: -70.632 flat angles P-C4'-P energy: -43.814 tors. eta vs tors. theta energy: -88.419 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: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -944.005930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.005930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.173155 (E_RNA) where: Base-Base interactions energy: -639.181 where: short stacking energy: -260.755 Base-Backbone interact. energy: -1.621 local terms energy: -305.370577 where: bonds (distance) C4'-P energy: -62.481 bonds (distance) P-C4' energy: -49.342 flat angles C4'-P-C4' energy: -70.376 flat angles P-C4'-P energy: -45.315 tors. eta vs tors. theta energy: -77.856 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -924.406099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.406099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.298516 (E_RNA) where: Base-Base interactions energy: -630.889 where: short stacking energy: -274.530 Base-Backbone interact. energy: 0.658 local terms energy: -301.067824 where: bonds (distance) C4'-P energy: -61.391 bonds (distance) P-C4' energy: -62.130 flat angles C4'-P-C4' energy: -65.739 flat angles P-C4'-P energy: -40.425 tors. eta vs tors. theta energy: -71.383 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: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -905.509947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.509947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.397822 (E_RNA) where: Base-Base interactions energy: -623.743 where: short stacking energy: -278.292 Base-Backbone interact. energy: -0.942 local terms energy: -286.712920 where: bonds (distance) C4'-P energy: -48.126 bonds (distance) P-C4' energy: -58.776 flat angles C4'-P-C4' energy: -59.218 flat angles P-C4'-P energy: -37.008 tors. eta vs tors. theta energy: -83.585 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: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -799.019103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.019103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.721153 (E_RNA) where: Base-Base interactions energy: -547.778 where: short stacking energy: -229.046 Base-Backbone interact. energy: -1.176 local terms energy: -254.767646 where: bonds (distance) C4'-P energy: -57.653 bonds (distance) P-C4' energy: -51.527 flat angles C4'-P-C4' energy: -57.072 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -53.376 Dist. restrs. and SS energy: 4.702 (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: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -825.964822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.964822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.461075 (E_RNA) where: Base-Base interactions energy: -567.826 where: short stacking energy: -224.837 Base-Backbone interact. energy: 0.116 local terms energy: -265.751003 where: bonds (distance) C4'-P energy: -63.149 bonds (distance) P-C4' energy: -41.703 flat angles C4'-P-C4' energy: -61.655 flat angles P-C4'-P energy: -39.495 tors. eta vs tors. theta energy: -59.749 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: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -690.921979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.921979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.901760 (E_RNA) where: Base-Base interactions energy: -473.595 where: short stacking energy: -203.758 Base-Backbone interact. energy: 0.736 local terms energy: -224.042889 where: bonds (distance) C4'-P energy: -45.280 bonds (distance) P-C4' energy: -54.667 flat angles C4'-P-C4' energy: -56.997 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -44.268 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: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1162.936928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.936928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.175490 (E_RNA) where: Base-Base interactions energy: -805.433 where: short stacking energy: -356.644 Base-Backbone interact. energy: -0.007 local terms energy: -363.735684 where: bonds (distance) C4'-P energy: -61.787 bonds (distance) P-C4' energy: -65.996 flat angles C4'-P-C4' energy: -77.512 flat angles P-C4'-P energy: -47.123 tors. eta vs tors. theta energy: -111.318 Dist. restrs. and SS energy: 6.239 (S_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: 117 Temperature: 0.950000 Total energy: -1119.181678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.181678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.140525 (E_RNA) where: Base-Base interactions energy: -794.194 where: short stacking energy: -332.117 Base-Backbone interact. energy: -1.257 local terms energy: -329.689733 where: bonds (distance) C4'-P energy: -58.166 bonds (distance) P-C4' energy: -62.709 flat angles C4'-P-C4' energy: -66.850 flat angles P-C4'-P energy: -52.392 tors. eta vs tors. theta energy: -89.573 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: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1050.569917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.569917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.358590 (E_RNA) where: Base-Base interactions energy: -725.122 where: short stacking energy: -316.560 Base-Backbone interact. energy: -1.156 local terms energy: -330.080410 where: bonds (distance) C4'-P energy: -53.919 bonds (distance) P-C4' energy: -67.277 flat angles C4'-P-C4' energy: -74.376 flat angles P-C4'-P energy: -50.691 tors. eta vs tors. theta energy: -83.818 Dist. restrs. and SS energy: 5.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1030.900376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.900376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.374507 (E_RNA) where: Base-Base interactions energy: -715.221 where: short stacking energy: -315.616 Base-Backbone interact. energy: -0.058 local terms energy: -321.095219 where: bonds (distance) C4'-P energy: -57.563 bonds (distance) P-C4' energy: -58.837 flat angles C4'-P-C4' energy: -68.227 flat angles P-C4'-P energy: -45.550 tors. eta vs tors. theta energy: -90.918 Dist. restrs. and SS energy: 5.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -935.800627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.800627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.213957 (E_RNA) where: Base-Base interactions energy: -628.410 where: short stacking energy: -267.207 Base-Backbone interact. energy: -0.962 local terms energy: -307.841248 where: bonds (distance) C4'-P energy: -48.372 bonds (distance) P-C4' energy: -58.335 flat angles C4'-P-C4' energy: -70.208 flat angles P-C4'-P energy: -51.990 tors. eta vs tors. theta energy: -78.936 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: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -958.554200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.554200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.017641 (E_RNA) where: Base-Base interactions energy: -650.874 where: short stacking energy: -280.650 Base-Backbone interact. energy: -1.151 local terms energy: -312.992045 where: bonds (distance) C4'-P energy: -53.494 bonds (distance) P-C4' energy: -57.495 flat angles C4'-P-C4' energy: -68.094 flat angles P-C4'-P energy: -47.598 tors. eta vs tors. theta energy: -86.311 Dist. restrs. and SS energy: 6.463 (S_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: 117 Temperature: 1.200000 Total energy: -890.819585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.819585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.943396 (E_RNA) where: Base-Base interactions energy: -600.734 where: short stacking energy: -256.401 Base-Backbone interact. energy: -0.584 local terms energy: -295.626000 where: bonds (distance) C4'-P energy: -65.264 bonds (distance) P-C4' energy: -53.519 flat angles C4'-P-C4' energy: -60.761 flat angles P-C4'-P energy: -41.684 tors. eta vs tors. theta energy: -74.398 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: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -841.669674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.669674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.322590 (E_RNA) where: Base-Base interactions energy: -581.062 where: short stacking energy: -243.547 Base-Backbone interact. energy: -1.016 local terms energy: -269.245160 where: bonds (distance) C4'-P energy: -57.861 bonds (distance) P-C4' energy: -53.107 flat angles C4'-P-C4' energy: -58.147 flat angles P-C4'-P energy: -44.081 tors. eta vs tors. theta energy: -56.050 Dist. restrs. and SS energy: 9.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -773.337223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.337223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.752362 (E_RNA) where: Base-Base interactions energy: -512.474 where: short stacking energy: -206.481 Base-Backbone interact. energy: -1.400 local terms energy: -260.878196 where: bonds (distance) C4'-P energy: -52.372 bonds (distance) P-C4' energy: -58.935 flat angles C4'-P-C4' energy: -62.262 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -51.934 Dist. restrs. and SS energy: 1.415 (S_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: 117 Temperature: 1.350000 Total energy: -741.244238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.244238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.191652 (E_RNA) where: Base-Base interactions energy: -489.981 where: short stacking energy: -212.459 Base-Backbone interact. energy: -0.949 local terms energy: -262.261730 where: bonds (distance) C4'-P energy: -52.146 bonds (distance) P-C4' energy: -52.904 flat angles C4'-P-C4' energy: -57.209 flat angles P-C4'-P energy: -38.969 tors. eta vs tors. theta energy: -61.034 Dist. restrs. and SS energy: 11.947 (S_DIST_RNA) chem. 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: -1157.973804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.973804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.869340 (E_RNA) where: Base-Base interactions energy: -814.272 where: short stacking energy: -368.986 Base-Backbone interact. energy: -0.573 local terms energy: -350.024855 where: bonds (distance) C4'-P energy: -61.721 bonds (distance) P-C4' energy: -61.413 flat angles C4'-P-C4' energy: -67.146 flat angles P-C4'-P energy: -49.053 tors. eta vs tors. theta energy: -110.692 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: 2, replica: 10 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1114.339519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.339519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.142752 (E_RNA) where: Base-Base interactions energy: -795.605 where: short stacking energy: -317.207 Base-Backbone interact. energy: -2.321 local terms energy: -323.216517 where: bonds (distance) C4'-P energy: -52.414 bonds (distance) P-C4' energy: -60.075 flat angles C4'-P-C4' energy: -69.911 flat angles P-C4'-P energy: -47.553 tors. eta vs tors. theta energy: -93.264 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: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1060.540938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.540938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.073880 (E_RNA) where: Base-Base interactions energy: -724.030 where: short stacking energy: -306.105 Base-Backbone interact. energy: -0.664 local terms energy: -342.379304 where: bonds (distance) C4'-P energy: -64.874 bonds (distance) P-C4' energy: -69.173 flat angles C4'-P-C4' energy: -71.441 flat angles P-C4'-P energy: -47.404 tors. eta vs tors. theta energy: -89.487 Dist. restrs. and SS energy: 6.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1010.070800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.070800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.876015 (E_RNA) where: Base-Base interactions energy: -702.254 where: short stacking energy: -296.063 Base-Backbone interact. energy: 0.840 local terms energy: -315.462150 where: bonds (distance) C4'-P energy: -53.851 bonds (distance) P-C4' energy: -61.814 flat angles C4'-P-C4' energy: -69.238 flat angles P-C4'-P energy: -49.758 tors. eta vs tors. theta energy: -80.803 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: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -939.841689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.841689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.397976 (E_RNA) where: Base-Base interactions energy: -644.747 where: short stacking energy: -275.485 Base-Backbone interact. energy: -0.540 local terms energy: -302.111318 where: bonds (distance) C4'-P energy: -42.827 bonds (distance) P-C4' energy: -69.106 flat angles C4'-P-C4' energy: -66.466 flat angles P-C4'-P energy: -48.773 tors. eta vs tors. theta energy: -74.940 Dist. restrs. and SS energy: 7.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -907.169845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.169845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.561002 (E_RNA) where: Base-Base interactions energy: -623.235 where: short stacking energy: -256.660 Base-Backbone interact. energy: -0.390 local terms energy: -285.935632 where: bonds (distance) C4'-P energy: -41.805 bonds (distance) P-C4' energy: -63.968 flat angles C4'-P-C4' energy: -67.633 flat angles P-C4'-P energy: -45.101 tors. eta vs tors. theta energy: -67.428 Dist. restrs. and SS energy: 2.391 (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: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -889.843814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.843814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.765869 (E_RNA) where: Base-Base interactions energy: -594.061 where: short stacking energy: -267.978 Base-Backbone interact. energy: -0.868 local terms energy: -303.837512 where: bonds (distance) C4'-P energy: -61.093 bonds (distance) P-C4' energy: -58.386 flat angles C4'-P-C4' energy: -64.853 flat angles P-C4'-P energy: -43.220 tors. eta vs tors. theta energy: -76.285 Dist. restrs. and SS energy: 8.922 (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: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -840.669666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.669666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.942724 (E_RNA) where: Base-Base interactions energy: -593.304 where: short stacking energy: -258.843 Base-Backbone interact. energy: -0.994 local terms energy: -254.644864 where: bonds (distance) C4'-P energy: -54.417 bonds (distance) P-C4' energy: -51.742 flat angles C4'-P-C4' energy: -59.032 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -60.495 Dist. restrs. and SS energy: 8.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -787.830372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.830372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.368913 (E_RNA) where: Base-Base interactions energy: -532.921 where: short stacking energy: -217.768 Base-Backbone interact. energy: -1.089 local terms energy: -256.358809 where: bonds (distance) C4'-P energy: -52.867 bonds (distance) P-C4' energy: -57.087 flat angles C4'-P-C4' energy: -51.173 flat angles P-C4'-P energy: -37.106 tors. eta vs tors. theta energy: -58.125 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: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -699.614754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.614754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.295448 (E_RNA) where: Base-Base interactions energy: -460.714 where: short stacking energy: -186.938 Base-Backbone interact. energy: 0.973 local terms energy: -244.553575 where: bonds (distance) C4'-P energy: -58.744 bonds (distance) P-C4' energy: -52.618 flat angles C4'-P-C4' energy: -62.065 flat angles P-C4'-P energy: -38.508 tors. eta vs tors. theta energy: -32.620 Dist. restrs. and SS energy: 4.681 (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: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1161.065092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.065092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.438711 (E_RNA) where: Base-Base interactions energy: -805.380 where: short stacking energy: -353.438 Base-Backbone interact. energy: -0.882 local terms energy: -361.176808 where: bonds (distance) C4'-P energy: -68.072 bonds (distance) P-C4' energy: -59.153 flat angles C4'-P-C4' energy: -76.276 flat angles P-C4'-P energy: -48.078 tors. eta vs tors. theta energy: -109.598 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: 2, replica: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1125.636562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.636562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.456861 (E_RNA) where: Base-Base interactions energy: -788.854 where: short stacking energy: -321.633 Base-Backbone interact. energy: 0.991 local terms energy: -344.593941 where: bonds (distance) C4'-P energy: -66.696 bonds (distance) P-C4' energy: -65.528 flat angles C4'-P-C4' energy: -65.448 flat angles P-C4'-P energy: -55.168 tors. eta vs tors. theta energy: -91.753 Dist. restrs. and SS energy: 6.820 (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: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1043.914875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.914875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.918338 (E_RNA) where: Base-Base interactions energy: -707.088 where: short stacking energy: -311.459 Base-Backbone interact. energy: -0.539 local terms energy: -342.291542 where: bonds (distance) C4'-P energy: -61.726 bonds (distance) P-C4' energy: -66.617 flat angles C4'-P-C4' energy: -67.651 flat angles P-C4'-P energy: -50.761 tors. eta vs tors. theta energy: -95.536 Dist. restrs. and SS energy: 6.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -983.878146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.878146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.001206 (E_RNA) where: Base-Base interactions energy: -682.853 where: short stacking energy: -302.970 Base-Backbone interact. energy: -0.341 local terms energy: -306.807599 where: bonds (distance) C4'-P energy: -50.423 bonds (distance) P-C4' energy: -56.487 flat angles C4'-P-C4' energy: -66.869 flat angles P-C4'-P energy: -43.278 tors. eta vs tors. theta energy: -89.751 Dist. restrs. and SS energy: 6.123 (S_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: 119 Temperature: 1.100000 Total energy: -949.117220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.117220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.749735 (E_RNA) where: Base-Base interactions energy: -665.551 where: short stacking energy: -286.777 Base-Backbone interact. energy: 0.033 local terms energy: -289.231259 where: bonds (distance) C4'-P energy: -62.576 bonds (distance) P-C4' energy: -51.911 flat angles C4'-P-C4' energy: -65.759 flat angles P-C4'-P energy: -38.455 tors. eta vs tors. theta energy: -70.531 Dist. restrs. and SS energy: 5.633 (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: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -901.528282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.528282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.569797 (E_RNA) where: Base-Base interactions energy: -613.080 where: short stacking energy: -240.189 Base-Backbone interact. energy: -0.601 local terms energy: -288.889167 where: bonds (distance) C4'-P energy: -49.313 bonds (distance) P-C4' energy: -61.328 flat angles C4'-P-C4' energy: -62.885 flat angles P-C4'-P energy: -49.698 tors. eta vs tors. theta energy: -65.666 Dist. restrs. and SS energy: 1.042 (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: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -865.210559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.210559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.407500 (E_RNA) where: Base-Base interactions energy: -598.503 where: short stacking energy: -258.244 Base-Backbone interact. energy: -3.015 local terms energy: -271.888914 where: bonds (distance) C4'-P energy: -53.678 bonds (distance) P-C4' energy: -50.733 flat angles C4'-P-C4' energy: -60.593 flat angles P-C4'-P energy: -39.304 tors. eta vs tors. theta energy: -67.581 Dist. restrs. and SS energy: 8.197 (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: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -806.732156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.732156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.614120 (E_RNA) where: Base-Base interactions energy: -549.717 where: short stacking energy: -226.791 Base-Backbone interact. energy: -1.413 local terms energy: -264.484074 where: bonds (distance) C4'-P energy: -60.445 bonds (distance) P-C4' energy: -52.642 flat angles C4'-P-C4' energy: -50.455 flat angles P-C4'-P energy: -38.721 tors. eta vs tors. theta energy: -62.221 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: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -789.154912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.154912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.224838 (E_RNA) where: Base-Base interactions energy: -540.953 where: short stacking energy: -224.543 Base-Backbone interact. energy: -0.982 local terms energy: -248.289114 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -49.802 flat angles C4'-P-C4' energy: -61.735 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: -56.438 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: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -712.398243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.398243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.236017 (E_RNA) where: Base-Base interactions energy: -464.298 where: short stacking energy: -197.111 Base-Backbone interact. energy: -0.870 local terms energy: -255.068568 where: bonds (distance) C4'-P energy: -55.768 bonds (distance) P-C4' energy: -42.327 flat angles C4'-P-C4' energy: -62.216 flat angles P-C4'-P energy: -42.601 tors. eta vs tors. theta energy: -52.157 Dist. restrs. and SS energy: 7.838 (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: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1159.562910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.562910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.204884 (E_RNA) where: Base-Base interactions energy: -818.370 where: short stacking energy: -353.234 Base-Backbone interact. energy: 0.502 local terms energy: -347.337689 where: bonds (distance) C4'-P energy: -60.986 bonds (distance) P-C4' energy: -65.659 flat angles C4'-P-C4' energy: -64.236 flat angles P-C4'-P energy: -50.221 tors. eta vs tors. theta energy: -106.237 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: 2, replica: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1136.600181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.600181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.022096 (E_RNA) where: Base-Base interactions energy: -805.424 where: short stacking energy: -312.417 Base-Backbone interact. energy: 1.050 local terms energy: -337.648284 where: bonds (distance) C4'-P energy: -65.451 bonds (distance) P-C4' energy: -54.976 flat angles C4'-P-C4' energy: -67.908 flat angles P-C4'-P energy: -60.845 tors. eta vs tors. theta energy: -88.468 Dist. restrs. and SS energy: 5.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1054.718967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.718967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.805560 (E_RNA) where: Base-Base interactions energy: -731.935 where: short stacking energy: -321.367 Base-Backbone interact. energy: -0.878 local terms energy: -327.992938 where: bonds (distance) C4'-P energy: -63.842 bonds (distance) P-C4' energy: -60.073 flat angles C4'-P-C4' energy: -70.735 flat angles P-C4'-P energy: -43.326 tors. eta vs tors. theta energy: -90.017 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: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -959.908903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.908903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.096830 (E_RNA) where: Base-Base interactions energy: -665.583 where: short stacking energy: -311.483 Base-Backbone interact. energy: -0.993 local terms energy: -300.520150 where: bonds (distance) C4'-P energy: -62.579 bonds (distance) P-C4' energy: -50.214 flat angles C4'-P-C4' energy: -63.161 flat angles P-C4'-P energy: -40.939 tors. eta vs tors. theta energy: -83.627 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: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -939.039168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.039168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.896629 (E_RNA) where: Base-Base interactions energy: -637.230 where: short stacking energy: -282.457 Base-Backbone interact. energy: -0.776 local terms energy: -308.890388 where: bonds (distance) C4'-P energy: -47.622 bonds (distance) P-C4' energy: -69.201 flat angles C4'-P-C4' energy: -65.436 flat angles P-C4'-P energy: -50.983 tors. eta vs tors. theta energy: -75.649 Dist. restrs. and SS energy: 7.857 (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: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -909.556587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.556587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.080009 (E_RNA) where: Base-Base interactions energy: -619.187 where: short stacking energy: -245.355 Base-Backbone interact. energy: 0.907 local terms energy: -294.799840 where: bonds (distance) C4'-P energy: -62.203 bonds (distance) P-C4' energy: -59.292 flat angles C4'-P-C4' energy: -66.419 flat angles P-C4'-P energy: -43.258 tors. eta vs tors. theta energy: -63.628 Dist. restrs. and SS energy: 3.523 (S_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: 120 Temperature: 1.200000 Total energy: -912.503685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.503685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.922681 (E_RNA) where: Base-Base interactions energy: -630.768 where: short stacking energy: -273.617 Base-Backbone interact. energy: -0.731 local terms energy: -288.424238 where: bonds (distance) C4'-P energy: -52.568 bonds (distance) P-C4' energy: -54.987 flat angles C4'-P-C4' energy: -63.124 flat angles P-C4'-P energy: -39.046 tors. eta vs tors. theta energy: -78.699 Dist. restrs. and SS energy: 7.419 (S_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: -797.781721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.781721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.890242 (E_RNA) where: Base-Base interactions energy: -558.691 where: short stacking energy: -244.085 Base-Backbone interact. energy: -0.878 local terms energy: -245.321752 where: bonds (distance) C4'-P energy: -46.722 bonds (distance) P-C4' energy: -52.251 flat angles C4'-P-C4' energy: -53.318 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -61.535 Dist. restrs. and SS energy: 7.109 (S_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: 120 Temperature: 1.300000 Total energy: -788.149782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.149782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.581077 (E_RNA) where: Base-Base interactions energy: -537.473 where: short stacking energy: -226.489 Base-Backbone interact. energy: 0.027 local terms energy: -255.134849 where: bonds (distance) C4'-P energy: -58.024 bonds (distance) P-C4' energy: -62.094 flat angles C4'-P-C4' energy: -56.563 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 4.431 (S_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: 120 Temperature: 1.350000 Total energy: -700.065693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.065693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.071197 (E_RNA) where: Base-Base interactions energy: -488.468 where: short stacking energy: -199.949 Base-Backbone interact. energy: -0.152 local terms energy: -215.450954 where: bonds (distance) C4'-P energy: -49.564 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -58.691 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 4.006 (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: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1165.708873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.708873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.047931 (E_RNA) where: Base-Base interactions energy: -791.604 where: short stacking energy: -350.372 Base-Backbone interact. energy: -0.194 local terms energy: -380.250711 where: bonds (distance) C4'-P energy: -69.662 bonds (distance) P-C4' energy: -63.191 flat angles C4'-P-C4' energy: -77.321 flat angles P-C4'-P energy: -59.510 tors. eta vs tors. theta energy: -110.567 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: 121 Temperature: 0.950000 Total energy: -1119.245308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.245308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.280701 (E_RNA) where: Base-Base interactions energy: -781.732 where: short stacking energy: -321.110 Base-Backbone interact. energy: -0.979 local terms energy: -343.569116 where: bonds (distance) C4'-P energy: -65.181 bonds (distance) P-C4' energy: -66.242 flat angles C4'-P-C4' energy: -70.907 flat angles P-C4'-P energy: -48.031 tors. eta vs tors. theta energy: -93.208 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: 3, replica: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1026.813883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.813883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.642494 (E_RNA) where: Base-Base interactions energy: -703.859 where: short stacking energy: -299.625 Base-Backbone interact. energy: -1.324 local terms energy: -327.459672 where: bonds (distance) C4'-P energy: -60.891 bonds (distance) P-C4' energy: -65.147 flat angles C4'-P-C4' energy: -68.051 flat angles P-C4'-P energy: -52.536 tors. eta vs tors. theta energy: -80.834 Dist. restrs. and SS energy: 5.829 (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: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -998.150678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.150678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.083530 (E_RNA) where: Base-Base interactions energy: -700.305 where: short stacking energy: -297.375 Base-Backbone interact. energy: -0.340 local terms energy: -303.439105 where: bonds (distance) C4'-P energy: -51.356 bonds (distance) P-C4' energy: -53.129 flat angles C4'-P-C4' energy: -67.382 flat angles P-C4'-P energy: -44.298 tors. eta vs tors. theta energy: -87.275 Dist. restrs. and SS energy: 5.933 (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: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -954.090380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.090380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.306049 (E_RNA) where: Base-Base interactions energy: -657.041 where: short stacking energy: -287.276 Base-Backbone interact. energy: -1.735 local terms energy: -301.530764 where: bonds (distance) C4'-P energy: -44.120 bonds (distance) P-C4' energy: -69.091 flat angles C4'-P-C4' energy: -61.191 flat angles P-C4'-P energy: -44.041 tors. eta vs tors. theta energy: -83.087 Dist. restrs. and SS energy: 6.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -943.216345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.216345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.550633 (E_RNA) where: Base-Base interactions energy: -655.160 where: short stacking energy: -266.899 Base-Backbone interact. energy: 0.535 local terms energy: -290.924925 where: bonds (distance) C4'-P energy: -52.482 bonds (distance) P-C4' energy: -58.538 flat angles C4'-P-C4' energy: -66.554 flat angles P-C4'-P energy: -41.653 tors. eta vs tors. theta energy: -71.698 Dist. restrs. and SS energy: 2.334 (S_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: 121 Temperature: 1.200000 Total energy: -887.437663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.437663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.184787 (E_RNA) where: Base-Base interactions energy: -610.493 where: short stacking energy: -269.741 Base-Backbone interact. energy: -1.467 local terms energy: -283.224781 where: bonds (distance) C4'-P energy: -55.105 bonds (distance) P-C4' energy: -64.278 flat angles C4'-P-C4' energy: -52.422 flat angles P-C4'-P energy: -37.009 tors. eta vs tors. theta energy: -74.411 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: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -797.405705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.405705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.590116 (E_RNA) where: Base-Base interactions energy: -543.530 where: short stacking energy: -226.301 Base-Backbone interact. energy: -2.495 local terms energy: -256.565403 where: bonds (distance) C4'-P energy: -50.998 bonds (distance) P-C4' energy: -54.387 flat angles C4'-P-C4' energy: -58.197 flat angles P-C4'-P energy: -38.312 tors. eta vs tors. theta energy: -54.671 Dist. restrs. and SS energy: 5.184 (S_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: 121 Temperature: 1.300000 Total energy: -776.078617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.078617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.722133 (E_RNA) where: Base-Base interactions energy: -519.322 where: short stacking energy: -214.604 Base-Backbone interact. energy: 0.396 local terms energy: -257.796088 where: bonds (distance) C4'-P energy: -50.872 bonds (distance) P-C4' energy: -51.530 flat angles C4'-P-C4' energy: -52.992 flat angles P-C4'-P energy: -37.910 tors. eta vs tors. theta energy: -64.492 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: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -708.515346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.515346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.285673 (E_RNA) where: Base-Base interactions energy: -485.797 where: short stacking energy: -211.019 Base-Backbone interact. energy: -0.875 local terms energy: -225.613580 where: bonds (distance) C4'-P energy: -53.548 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -45.255 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 3.770 (S_DIST_RNA) chem. 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: -1173.485021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.485021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.764083 (E_RNA) where: Base-Base interactions energy: -814.249 where: short stacking energy: -358.818 Base-Backbone interact. energy: -0.141 local terms energy: -365.374021 where: bonds (distance) C4'-P energy: -68.359 bonds (distance) P-C4' energy: -62.601 flat angles C4'-P-C4' energy: -70.153 flat angles P-C4'-P energy: -52.843 tors. eta vs tors. theta energy: -111.418 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: 2, replica: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1125.196826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.196826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.619753 (E_RNA) where: Base-Base interactions energy: -792.756 where: short stacking energy: -302.555 Base-Backbone interact. energy: -1.946 local terms energy: -335.917419 where: bonds (distance) C4'-P energy: -64.073 bonds (distance) P-C4' energy: -60.955 flat angles C4'-P-C4' energy: -73.455 flat angles P-C4'-P energy: -47.082 tors. eta vs tors. theta energy: -90.353 Dist. restrs. and SS energy: 5.423 (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: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1022.411786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.411786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.659885 (E_RNA) where: Base-Base interactions energy: -709.661 where: short stacking energy: -303.924 Base-Backbone interact. energy: -0.498 local terms energy: -316.500952 where: bonds (distance) C4'-P energy: -52.194 bonds (distance) P-C4' energy: -64.205 flat angles C4'-P-C4' energy: -74.951 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -89.524 Dist. restrs. and SS energy: 4.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -982.128907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.128907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.153158 (E_RNA) where: Base-Base interactions energy: -653.375 where: short stacking energy: -301.888 Base-Backbone interact. energy: -0.354 local terms energy: -335.423670 where: bonds (distance) C4'-P energy: -60.424 bonds (distance) P-C4' energy: -68.332 flat angles C4'-P-C4' energy: -67.738 flat angles P-C4'-P energy: -43.772 tors. eta vs tors. theta energy: -95.158 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: 122 Temperature: 1.100000 Total energy: -964.923871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.923871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.247443 (E_RNA) where: Base-Base interactions energy: -670.662 where: short stacking energy: -283.165 Base-Backbone interact. energy: -0.637 local terms energy: -299.948493 where: bonds (distance) C4'-P energy: -55.159 bonds (distance) P-C4' energy: -49.051 flat angles C4'-P-C4' energy: -67.199 flat angles P-C4'-P energy: -38.838 tors. eta vs tors. theta energy: -89.701 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: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -889.676943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.676943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.813346 (E_RNA) where: Base-Base interactions energy: -596.283 where: short stacking energy: -247.928 Base-Backbone interact. energy: -1.032 local terms energy: -293.497863 where: bonds (distance) C4'-P energy: -55.088 bonds (distance) P-C4' energy: -59.597 flat angles C4'-P-C4' energy: -61.245 flat angles P-C4'-P energy: -48.775 tors. eta vs tors. theta energy: -68.793 Dist. restrs. and SS energy: 1.136 (S_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: 122 Temperature: 1.200000 Total energy: -896.062862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.062862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.833220 (E_RNA) where: Base-Base interactions energy: -615.368 where: short stacking energy: -257.922 Base-Backbone interact. energy: -1.171 local terms energy: -286.294959 where: bonds (distance) C4'-P energy: -55.933 bonds (distance) P-C4' energy: -57.571 flat angles C4'-P-C4' energy: -62.063 flat angles P-C4'-P energy: -38.608 tors. eta vs tors. theta energy: -72.119 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: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -853.083817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.083817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.744869 (E_RNA) where: Base-Base interactions energy: -597.572 where: short stacking energy: -263.832 Base-Backbone interact. energy: -0.288 local terms energy: -255.884788 where: bonds (distance) C4'-P energy: -34.804 bonds (distance) P-C4' energy: -51.531 flat angles C4'-P-C4' energy: -63.233 flat angles P-C4'-P energy: -35.774 tors. eta vs tors. theta energy: -70.543 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -799.740760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.740760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.917944 (E_RNA) where: Base-Base interactions energy: -549.550 where: short stacking energy: -221.853 Base-Backbone interact. energy: -0.864 local terms energy: -254.504696 where: bonds (distance) C4'-P energy: -55.307 bonds (distance) P-C4' energy: -54.043 flat angles C4'-P-C4' energy: -65.455 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -56.468 Dist. restrs. and SS energy: 5.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -735.863443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.863443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.805335 (E_RNA) where: Base-Base interactions energy: -487.642 where: short stacking energy: -202.896 Base-Backbone interact. energy: -0.445 local terms energy: -250.718544 where: bonds (distance) C4'-P energy: -56.104 bonds (distance) P-C4' energy: -52.809 flat angles C4'-P-C4' energy: -58.176 flat angles P-C4'-P energy: -39.122 tors. eta vs tors. theta energy: -44.507 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. 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: -1184.287052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.287052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.204724 (E_RNA) where: Base-Base interactions energy: -819.988 where: short stacking energy: -360.033 Base-Backbone interact. energy: -1.086 local terms energy: -369.130770 where: bonds (distance) C4'-P energy: -72.354 bonds (distance) P-C4' energy: -63.114 flat angles C4'-P-C4' energy: -72.428 flat angles P-C4'-P energy: -46.928 tors. eta vs tors. theta energy: -114.307 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: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1121.535889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.535889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.914709 (E_RNA) where: Base-Base interactions energy: -800.007 where: short stacking energy: -306.230 Base-Backbone interact. energy: 0.197 local terms energy: -328.105136 where: bonds (distance) C4'-P energy: -55.551 bonds (distance) P-C4' energy: -66.167 flat angles C4'-P-C4' energy: -71.192 flat angles P-C4'-P energy: -54.599 tors. eta vs tors. theta energy: -80.597 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: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1031.553322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.553322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.048728 (E_RNA) where: Base-Base interactions energy: -695.388 where: short stacking energy: -309.047 Base-Backbone interact. energy: -0.525 local terms energy: -340.135902 where: bonds (distance) C4'-P energy: -57.738 bonds (distance) P-C4' energy: -63.554 flat angles C4'-P-C4' energy: -72.440 flat angles P-C4'-P energy: -53.281 tors. eta vs tors. theta energy: -93.124 Dist. restrs. and SS energy: 4.495 (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: 123 Temperature: 1.050000 Total energy: -989.791943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.791943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.618429 (E_RNA) where: Base-Base interactions energy: -670.997 where: short stacking energy: -307.971 Base-Backbone interact. energy: -0.255 local terms energy: -325.366398 where: bonds (distance) C4'-P energy: -61.540 bonds (distance) P-C4' energy: -56.053 flat angles C4'-P-C4' energy: -67.906 flat angles P-C4'-P energy: -50.808 tors. eta vs tors. theta energy: -89.060 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: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -946.131546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.131546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.520247 (E_RNA) where: Base-Base interactions energy: -654.347 where: short stacking energy: -275.045 Base-Backbone interact. energy: 0.477 local terms energy: -296.649824 where: bonds (distance) C4'-P energy: -59.276 bonds (distance) P-C4' energy: -60.543 flat angles C4'-P-C4' energy: -60.305 flat angles P-C4'-P energy: -40.981 tors. eta vs tors. theta energy: -75.545 Dist. restrs. and SS energy: 4.389 (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: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -947.823119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.823119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.577404 (E_RNA) where: Base-Base interactions energy: -659.895 where: short stacking energy: -275.857 Base-Backbone interact. energy: 0.270 local terms energy: -294.952910 where: bonds (distance) C4'-P energy: -45.522 bonds (distance) P-C4' energy: -68.760 flat angles C4'-P-C4' energy: -64.053 flat angles P-C4'-P energy: -40.505 tors. eta vs tors. theta energy: -76.113 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: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -901.548209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.548209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.865770 (E_RNA) where: Base-Base interactions energy: -609.950 where: short stacking energy: -258.820 Base-Backbone interact. energy: 0.533 local terms energy: -294.447992 where: bonds (distance) C4'-P energy: -61.277 bonds (distance) P-C4' energy: -63.373 flat angles C4'-P-C4' energy: -60.309 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -77.641 Dist. restrs. and SS energy: 2.318 (S_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: 123 Temperature: 1.250000 Total energy: -859.752291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.752291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.769318 (E_RNA) where: Base-Base interactions energy: -597.539 where: short stacking energy: -254.824 Base-Backbone interact. energy: -0.829 local terms energy: -262.402032 where: bonds (distance) C4'-P energy: -49.416 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -64.563 flat angles P-C4'-P energy: -38.186 tors. eta vs tors. theta energy: -76.708 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -755.854871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.854871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.578212 (E_RNA) where: Base-Base interactions energy: -514.755 where: short stacking energy: -220.792 Base-Backbone interact. energy: -0.467 local terms energy: -243.355825 where: bonds (distance) C4'-P energy: -46.505 bonds (distance) P-C4' energy: -58.747 flat angles C4'-P-C4' energy: -62.066 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -44.893 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: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -719.666036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.666036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.205298 (E_RNA) where: Base-Base interactions energy: -484.633 where: short stacking energy: -200.090 Base-Backbone interact. energy: -1.096 local terms energy: -239.476200 where: bonds (distance) C4'-P energy: -50.973 bonds (distance) P-C4' energy: -58.963 flat angles C4'-P-C4' energy: -46.373 flat angles P-C4'-P energy: -37.388 tors. eta vs tors. theta energy: -45.779 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: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1146.444750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.444750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.806611 (E_RNA) where: Base-Base interactions energy: -785.017 where: short stacking energy: -340.115 Base-Backbone interact. energy: -0.064 local terms energy: -367.725936 where: bonds (distance) C4'-P energy: -69.459 bonds (distance) P-C4' energy: -62.727 flat angles C4'-P-C4' energy: -71.937 flat angles P-C4'-P energy: -53.237 tors. eta vs tors. theta energy: -110.366 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: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1103.913425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.913425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.729128 (E_RNA) where: Base-Base interactions energy: -776.567 where: short stacking energy: -299.378 Base-Backbone interact. energy: 4.201 local terms energy: -337.362918 where: bonds (distance) C4'-P energy: -60.355 bonds (distance) P-C4' energy: -63.104 flat angles C4'-P-C4' energy: -70.712 flat angles P-C4'-P energy: -53.111 tors. eta vs tors. theta energy: -90.082 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: 3, replica: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1066.949994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.949994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.528244 (E_RNA) where: Base-Base interactions energy: -751.106 where: short stacking energy: -318.261 Base-Backbone interact. energy: -0.994 local terms energy: -319.428372 where: bonds (distance) C4'-P energy: -59.605 bonds (distance) P-C4' energy: -64.022 flat angles C4'-P-C4' energy: -71.816 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -90.638 Dist. restrs. and SS energy: 4.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -979.758775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.758775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.670096 (E_RNA) where: Base-Base interactions energy: -678.269 where: short stacking energy: -289.667 Base-Backbone interact. energy: -1.220 local terms energy: -306.181606 where: bonds (distance) C4'-P energy: -52.654 bonds (distance) P-C4' energy: -66.862 flat angles C4'-P-C4' energy: -63.522 flat angles P-C4'-P energy: -42.746 tors. eta vs tors. theta energy: -80.398 Dist. restrs. and SS energy: 5.911 (S_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: 124 Temperature: 1.100000 Total energy: -975.386240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.386240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.000288 (E_RNA) where: Base-Base interactions energy: -651.071 where: short stacking energy: -278.942 Base-Backbone interact. energy: -0.220 local terms energy: -330.709823 where: bonds (distance) C4'-P energy: -62.595 bonds (distance) P-C4' energy: -63.248 flat angles C4'-P-C4' energy: -65.519 flat angles P-C4'-P energy: -53.529 tors. eta vs tors. theta energy: -85.819 Dist. restrs. and SS energy: 6.614 (S_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: -916.716984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.716984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.539953 (E_RNA) where: Base-Base interactions energy: -641.487 where: short stacking energy: -280.291 Base-Backbone interact. energy: 0.485 local terms energy: -282.538511 where: bonds (distance) C4'-P energy: -46.098 bonds (distance) P-C4' energy: -65.076 flat angles C4'-P-C4' energy: -63.181 flat angles P-C4'-P energy: -33.172 tors. eta vs tors. theta energy: -75.011 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: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -926.613381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.613381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.577705 (E_RNA) where: Base-Base interactions energy: -653.722 where: short stacking energy: -261.011 Base-Backbone interact. energy: -0.479 local terms energy: -274.376298 where: bonds (distance) C4'-P energy: -44.692 bonds (distance) P-C4' energy: -54.151 flat angles C4'-P-C4' energy: -59.780 flat angles P-C4'-P energy: -40.503 tors. eta vs tors. theta energy: -75.249 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: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -892.702103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.702103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.058005 (E_RNA) where: Base-Base interactions energy: -631.535 where: short stacking energy: -254.254 Base-Backbone interact. energy: -0.797 local terms energy: -260.725955 where: bonds (distance) C4'-P energy: -47.420 bonds (distance) P-C4' energy: -48.785 flat angles C4'-P-C4' energy: -58.310 flat angles P-C4'-P energy: -37.533 tors. eta vs tors. theta energy: -68.678 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: 9, replica: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -779.721570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.721570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.781132 (E_RNA) where: Base-Base interactions energy: -538.803 where: short stacking energy: -223.069 Base-Backbone interact. energy: 0.325 local terms energy: -244.303467 where: bonds (distance) C4'-P energy: -61.975 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -52.116 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -57.789 Dist. restrs. and SS energy: 3.060 (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: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -764.785497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.785497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.939622 (E_RNA) where: Base-Base interactions energy: -527.687 where: short stacking energy: -215.245 Base-Backbone interact. energy: -0.528 local terms energy: -243.723867 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -54.730 flat angles C4'-P-C4' energy: -49.556 flat angles P-C4'-P energy: -38.095 tors. eta vs tors. theta energy: -58.742 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: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1157.648562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.648562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.521610 (E_RNA) where: Base-Base interactions energy: -795.615 where: short stacking energy: -338.429 Base-Backbone interact. energy: -0.981 local terms energy: -366.925642 where: bonds (distance) C4'-P energy: -64.166 bonds (distance) P-C4' energy: -56.565 flat angles C4'-P-C4' energy: -78.251 flat angles P-C4'-P energy: -55.645 tors. eta vs tors. theta energy: -112.299 Dist. restrs. and SS energy: 5.873 (S_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: -1120.553986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.553986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.619102 (E_RNA) where: Base-Base interactions energy: -792.511 where: short stacking energy: -296.931 Base-Backbone interact. energy: 0.397 local terms energy: -334.504991 where: bonds (distance) C4'-P energy: -63.543 bonds (distance) P-C4' energy: -65.419 flat angles C4'-P-C4' energy: -71.050 flat angles P-C4'-P energy: -49.189 tors. eta vs tors. theta energy: -85.303 Dist. restrs. and SS energy: 6.065 (S_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: 125 Temperature: 1.000000 Total energy: -1058.024516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.024516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.398631 (E_RNA) where: Base-Base interactions energy: -730.657 where: short stacking energy: -309.015 Base-Backbone interact. energy: -0.255 local terms energy: -330.486484 where: bonds (distance) C4'-P energy: -60.582 bonds (distance) P-C4' energy: -58.123 flat angles C4'-P-C4' energy: -64.930 flat angles P-C4'-P energy: -56.121 tors. eta vs tors. theta energy: -90.730 Dist. restrs. and SS energy: 3.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1005.463610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.463610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.417558 (E_RNA) where: Base-Base interactions energy: -684.145 where: short stacking energy: -297.839 Base-Backbone interact. energy: -0.028 local terms energy: -327.244554 where: bonds (distance) C4'-P energy: -61.233 bonds (distance) P-C4' energy: -61.217 flat angles C4'-P-C4' energy: -72.066 flat angles P-C4'-P energy: -42.721 tors. eta vs tors. theta energy: -90.008 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: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -956.248353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.248353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.112893 (E_RNA) where: Base-Base interactions energy: -662.477 where: short stacking energy: -285.060 Base-Backbone interact. energy: -0.877 local terms energy: -299.758850 where: bonds (distance) C4'-P energy: -59.899 bonds (distance) P-C4' energy: -49.596 flat angles C4'-P-C4' energy: -71.834 flat angles P-C4'-P energy: -39.679 tors. eta vs tors. theta energy: -78.751 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: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -947.197342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.197342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.700478 (E_RNA) where: Base-Base interactions energy: -655.255 where: short stacking energy: -254.790 Base-Backbone interact. energy: -0.806 local terms energy: -292.639450 where: bonds (distance) C4'-P energy: -57.996 bonds (distance) P-C4' energy: -57.238 flat angles C4'-P-C4' energy: -61.725 flat angles P-C4'-P energy: -37.183 tors. eta vs tors. theta energy: -78.497 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: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -920.275658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.275658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.080721 (E_RNA) where: Base-Base interactions energy: -633.365 where: short stacking energy: -274.289 Base-Backbone interact. energy: -0.194 local terms energy: -294.521412 where: bonds (distance) C4'-P energy: -57.649 bonds (distance) P-C4' energy: -56.199 flat angles C4'-P-C4' energy: -69.477 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -77.196 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: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -831.803393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.803393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.285275 (E_RNA) where: Base-Base interactions energy: -584.013 where: short stacking energy: -250.235 Base-Backbone interact. energy: -0.878 local terms energy: -250.394356 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -50.377 flat angles C4'-P-C4' energy: -60.829 flat angles P-C4'-P energy: -36.405 tors. eta vs tors. theta energy: -62.451 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: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -732.501727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.501727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.594871 (E_RNA) where: Base-Base interactions energy: -500.888 where: short stacking energy: -207.325 Base-Backbone interact. energy: -1.452 local terms energy: -232.255257 where: bonds (distance) C4'-P energy: -61.509 bonds (distance) P-C4' energy: -50.843 flat angles C4'-P-C4' energy: -56.661 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 2.093 (S_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: 125 Temperature: 1.350000 Total energy: -748.697815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.697815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.921809 (E_RNA) where: Base-Base interactions energy: -499.326 where: short stacking energy: -213.005 Base-Backbone interact. energy: -0.014 local terms energy: -251.581265 where: bonds (distance) C4'-P energy: -58.305 bonds (distance) P-C4' energy: -50.156 flat angles C4'-P-C4' energy: -49.198 flat angles P-C4'-P energy: -39.737 tors. eta vs tors. theta energy: -54.186 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: 126 Temperature: 0.900000 Total energy: -1152.315736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.315736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.989201 (E_RNA) where: Base-Base interactions energy: -781.205 where: short stacking energy: -336.997 Base-Backbone interact. energy: -1.008 local terms energy: -374.775977 where: bonds (distance) C4'-P energy: -65.022 bonds (distance) P-C4' energy: -75.267 flat angles C4'-P-C4' energy: -73.379 flat angles P-C4'-P energy: -51.270 tors. eta vs tors. theta energy: -109.839 Dist. restrs. and SS energy: 4.673 (S_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: -1120.729910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.729910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.252887 (E_RNA) where: Base-Base interactions energy: -802.199 where: short stacking energy: -306.290 Base-Backbone interact. energy: -0.352 local terms energy: -324.701317 where: bonds (distance) C4'-P energy: -61.528 bonds (distance) P-C4' energy: -55.438 flat angles C4'-P-C4' energy: -67.381 flat angles P-C4'-P energy: -51.248 tors. eta vs tors. theta energy: -89.107 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: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1034.400760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.400760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.320203 (E_RNA) where: Base-Base interactions energy: -726.130 where: short stacking energy: -298.673 Base-Backbone interact. energy: -1.177 local terms energy: -310.013470 where: bonds (distance) C4'-P energy: -54.898 bonds (distance) P-C4' energy: -58.751 flat angles C4'-P-C4' energy: -63.518 flat angles P-C4'-P energy: -48.211 tors. eta vs tors. theta energy: -84.635 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1018.798243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.798243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.355784 (E_RNA) where: Base-Base interactions energy: -687.474 where: short stacking energy: -301.332 Base-Backbone interact. energy: -1.468 local terms energy: -336.413772 where: bonds (distance) C4'-P energy: -59.573 bonds (distance) P-C4' energy: -65.132 flat angles C4'-P-C4' energy: -65.427 flat angles P-C4'-P energy: -52.976 tors. eta vs tors. theta energy: -93.307 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: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -953.955245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.955245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.795420 (E_RNA) where: Base-Base interactions energy: -643.986 where: short stacking energy: -286.719 Base-Backbone interact. energy: -1.063 local terms energy: -315.745856 where: bonds (distance) C4'-P energy: -56.772 bonds (distance) P-C4' energy: -61.916 flat angles C4'-P-C4' energy: -68.680 flat angles P-C4'-P energy: -43.706 tors. eta vs tors. theta energy: -84.672 Dist. restrs. and SS energy: 6.840 (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: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -895.467937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.467937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.693194 (E_RNA) where: Base-Base interactions energy: -603.163 where: short stacking energy: -246.973 Base-Backbone interact. energy: -2.176 local terms energy: -291.354099 where: bonds (distance) C4'-P energy: -52.141 bonds (distance) P-C4' energy: -60.703 flat angles C4'-P-C4' energy: -59.351 flat angles P-C4'-P energy: -55.952 tors. eta vs tors. theta energy: -63.207 Dist. restrs. and SS energy: 1.225 (S_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: 126 Temperature: 1.200000 Total energy: -867.347805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.347805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.783454 (E_RNA) where: Base-Base interactions energy: -604.792 where: short stacking energy: -256.697 Base-Backbone interact. energy: 1.009 local terms energy: -268.999665 where: bonds (distance) C4'-P energy: -35.808 bonds (distance) P-C4' energy: -55.029 flat angles C4'-P-C4' energy: -65.709 flat angles P-C4'-P energy: -44.555 tors. eta vs tors. theta energy: -67.899 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: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -862.797785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.797785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.367703 (E_RNA) where: Base-Base interactions energy: -595.602 where: short stacking energy: -257.350 Base-Backbone interact. energy: 2.499 local terms energy: -270.264329 where: bonds (distance) C4'-P energy: -47.291 bonds (distance) P-C4' energy: -54.948 flat angles C4'-P-C4' energy: -54.647 flat angles P-C4'-P energy: -43.740 tors. eta vs tors. theta energy: -69.639 Dist. restrs. and SS energy: 0.570 (S_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: 126 Temperature: 1.300000 Total energy: -773.925526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.925526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.637988 (E_RNA) where: Base-Base interactions energy: -514.107 where: short stacking energy: -219.985 Base-Backbone interact. energy: -1.165 local terms energy: -260.366767 where: bonds (distance) C4'-P energy: -44.120 bonds (distance) P-C4' energy: -63.743 flat angles C4'-P-C4' energy: -61.884 flat angles P-C4'-P energy: -36.399 tors. eta vs tors. theta energy: -54.221 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: 10, replica: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -708.498728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.498728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.555786 (E_RNA) where: Base-Base interactions energy: -482.922 where: short stacking energy: -193.190 Base-Backbone interact. energy: 1.095 local terms energy: -230.728315 where: bonds (distance) C4'-P energy: -47.549 bonds (distance) P-C4' energy: -46.117 flat angles C4'-P-C4' energy: -50.966 flat angles P-C4'-P energy: -43.095 tors. eta vs tors. theta energy: -43.002 Dist. restrs. and SS energy: 4.057 (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: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1184.888560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.888560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.171788 (E_RNA) where: Base-Base interactions energy: -822.533 where: short stacking energy: -355.867 Base-Backbone interact. energy: -0.157 local terms energy: -367.481458 where: bonds (distance) C4'-P energy: -55.364 bonds (distance) P-C4' energy: -73.614 flat angles C4'-P-C4' energy: -75.855 flat angles P-C4'-P energy: -56.666 tors. eta vs tors. theta energy: -105.982 Dist. restrs. and SS energy: 5.283 (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: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1130.024418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.024418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.119556 (E_RNA) where: Base-Base interactions energy: -799.867 where: short stacking energy: -313.722 Base-Backbone interact. energy: -1.878 local terms energy: -335.374870 where: bonds (distance) C4'-P energy: -66.699 bonds (distance) P-C4' energy: -60.243 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -50.945 tors. eta vs tors. theta energy: -92.141 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: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1036.957778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.957778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.850825 (E_RNA) where: Base-Base interactions energy: -692.344 where: short stacking energy: -294.908 Base-Backbone interact. energy: -0.631 local terms energy: -345.875609 where: bonds (distance) C4'-P energy: -64.324 bonds (distance) P-C4' energy: -68.461 flat angles C4'-P-C4' energy: -73.406 flat angles P-C4'-P energy: -44.712 tors. eta vs tors. theta energy: -94.972 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: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -989.368699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.368699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.797594 (E_RNA) where: Base-Base interactions energy: -671.430 where: short stacking energy: -302.384 Base-Backbone interact. energy: -0.631 local terms energy: -323.736143 where: bonds (distance) C4'-P energy: -60.607 bonds (distance) P-C4' energy: -61.139 flat angles C4'-P-C4' energy: -65.258 flat angles P-C4'-P energy: -47.666 tors. eta vs tors. theta energy: -89.065 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: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -957.546134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.546134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.656516 (E_RNA) where: Base-Base interactions energy: -639.747 where: short stacking energy: -275.331 Base-Backbone interact. energy: -1.230 local terms energy: -322.680168 where: bonds (distance) C4'-P energy: -59.121 bonds (distance) P-C4' energy: -61.433 flat angles C4'-P-C4' energy: -66.122 flat angles P-C4'-P energy: -47.956 tors. eta vs tors. theta energy: -88.047 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: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -905.643877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.643877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.290861 (E_RNA) where: Base-Base interactions energy: -617.382 where: short stacking energy: -264.778 Base-Backbone interact. energy: -1.841 local terms energy: -290.067822 where: bonds (distance) C4'-P energy: -49.367 bonds (distance) P-C4' energy: -57.821 flat angles C4'-P-C4' energy: -67.591 flat angles P-C4'-P energy: -38.721 tors. eta vs tors. theta energy: -76.567 Dist. restrs. and SS energy: 3.647 (S_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: 127 Temperature: 1.200000 Total energy: -883.870947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.870947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.671673 (E_RNA) where: Base-Base interactions energy: -594.086 where: short stacking energy: -238.911 Base-Backbone interact. energy: 0.200 local terms energy: -296.785900 where: bonds (distance) C4'-P energy: -54.610 bonds (distance) P-C4' energy: -57.487 flat angles C4'-P-C4' energy: -60.710 flat angles P-C4'-P energy: -49.362 tors. eta vs tors. theta energy: -74.617 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: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -855.651416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.651416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.999033 (E_RNA) where: Base-Base interactions energy: -567.810 where: short stacking energy: -230.514 Base-Backbone interact. energy: -1.965 local terms energy: -286.223803 where: bonds (distance) C4'-P energy: -55.509 bonds (distance) P-C4' energy: -65.041 flat angles C4'-P-C4' energy: -55.061 flat angles P-C4'-P energy: -39.808 tors. eta vs tors. theta energy: -70.804 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: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -773.991611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.991611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.852135 (E_RNA) where: Base-Base interactions energy: -512.357 where: short stacking energy: -217.424 Base-Backbone interact. energy: -1.454 local terms energy: -261.041097 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -64.511 flat angles C4'-P-C4' energy: -59.935 flat angles P-C4'-P energy: -41.307 tors. eta vs tors. theta energy: -56.362 Dist. restrs. and SS energy: 0.861 (S_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: 127 Temperature: 1.350000 Total energy: -713.669244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.669244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.420463 (E_RNA) where: Base-Base interactions energy: -520.171 where: short stacking energy: -222.673 Base-Backbone interact. energy: -0.676 local terms energy: -194.574131 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -49.259 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -42.701 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: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1183.204640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.204640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.457770 (E_RNA) where: Base-Base interactions energy: -812.815 where: short stacking energy: -343.882 Base-Backbone interact. energy: -1.140 local terms energy: -374.503484 where: bonds (distance) C4'-P energy: -71.511 bonds (distance) P-C4' energy: -69.043 flat angles C4'-P-C4' energy: -75.875 flat angles P-C4'-P energy: -49.146 tors. eta vs tors. theta energy: -108.929 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: 2, replica: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1142.497418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.497418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.521222 (E_RNA) where: Base-Base interactions energy: -821.074 where: short stacking energy: -306.327 Base-Backbone interact. energy: -1.920 local terms energy: -326.527504 where: bonds (distance) C4'-P energy: -53.718 bonds (distance) P-C4' energy: -69.728 flat angles C4'-P-C4' energy: -68.821 flat angles P-C4'-P energy: -44.870 tors. eta vs tors. theta energy: -89.391 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: 3, replica: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1056.570054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.570054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.592084 (E_RNA) where: Base-Base interactions energy: -713.024 where: short stacking energy: -297.687 Base-Backbone interact. energy: -0.473 local terms energy: -345.094635 where: bonds (distance) C4'-P energy: -67.259 bonds (distance) P-C4' energy: -65.447 flat angles C4'-P-C4' energy: -72.159 flat angles P-C4'-P energy: -48.189 tors. eta vs tors. theta energy: -92.040 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -979.256646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.256646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.852220 (E_RNA) where: Base-Base interactions energy: -675.294 where: short stacking energy: -308.935 Base-Backbone interact. energy: -2.257 local terms energy: -308.301439 where: bonds (distance) C4'-P energy: -46.079 bonds (distance) P-C4' energy: -60.809 flat angles C4'-P-C4' energy: -66.035 flat angles P-C4'-P energy: -49.367 tors. eta vs tors. theta energy: -86.012 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: 5, replica: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -964.106551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.106551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.142286 (E_RNA) where: Base-Base interactions energy: -643.268 where: short stacking energy: -288.171 Base-Backbone interact. energy: 1.329 local terms energy: -326.202862 where: bonds (distance) C4'-P energy: -58.217 bonds (distance) P-C4' energy: -62.696 flat angles C4'-P-C4' energy: -71.663 flat angles P-C4'-P energy: -50.340 tors. eta vs tors. theta energy: -83.288 Dist. restrs. and SS energy: 4.036 (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: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -928.892531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.892531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.710429 (E_RNA) where: Base-Base interactions energy: -627.672 where: short stacking energy: -271.284 Base-Backbone interact. energy: -1.309 local terms energy: -301.729292 where: bonds (distance) C4'-P energy: -56.025 bonds (distance) P-C4' energy: -62.500 flat angles C4'-P-C4' energy: -61.118 flat angles P-C4'-P energy: -42.292 tors. eta vs tors. theta energy: -79.793 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: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -890.901617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.901617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.838715 (E_RNA) where: Base-Base interactions energy: -594.076 where: short stacking energy: -261.231 Base-Backbone interact. energy: -0.906 local terms energy: -303.856243 where: bonds (distance) C4'-P energy: -52.513 bonds (distance) P-C4' energy: -62.884 flat angles C4'-P-C4' energy: -65.035 flat angles P-C4'-P energy: -42.820 tors. eta vs tors. theta energy: -80.604 Dist. restrs. and SS energy: 7.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -853.099600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.099600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.752007 (E_RNA) where: Base-Base interactions energy: -579.717 where: short stacking energy: -257.230 Base-Backbone interact. energy: -1.623 local terms energy: -272.412689 where: bonds (distance) C4'-P energy: -58.195 bonds (distance) P-C4' energy: -55.330 flat angles C4'-P-C4' energy: -54.678 flat angles P-C4'-P energy: -40.118 tors. eta vs tors. theta energy: -64.093 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: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -752.799612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.799612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.217773 (E_RNA) where: Base-Base interactions energy: -496.070 where: short stacking energy: -209.975 Base-Backbone interact. energy: -0.745 local terms energy: -262.402416 where: bonds (distance) C4'-P energy: -56.874 bonds (distance) P-C4' energy: -63.118 flat angles C4'-P-C4' energy: -55.154 flat angles P-C4'-P energy: -40.535 tors. eta vs tors. theta energy: -46.721 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: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -720.498082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.498082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.886480 (E_RNA) where: Base-Base interactions energy: -492.384 where: short stacking energy: -194.536 Base-Backbone interact. energy: -1.111 local terms energy: -230.392063 where: bonds (distance) C4'-P energy: -57.449 bonds (distance) P-C4' energy: -54.343 flat angles C4'-P-C4' energy: -50.505 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -43.567 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. 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: -1166.723589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.723589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.141345 (E_RNA) where: Base-Base interactions energy: -812.663 where: short stacking energy: -341.476 Base-Backbone interact. energy: -0.815 local terms energy: -360.663535 where: bonds (distance) C4'-P energy: -63.757 bonds (distance) P-C4' energy: -64.450 flat angles C4'-P-C4' energy: -77.358 flat angles P-C4'-P energy: -51.773 tors. eta vs tors. theta energy: -103.325 Dist. restrs. and SS energy: 7.418 (S_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: 129 Temperature: 0.950000 Total energy: -1100.611180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.611180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.103977 (E_RNA) where: Base-Base interactions energy: -785.663 where: short stacking energy: -289.882 Base-Backbone interact. energy: -2.286 local terms energy: -319.154876 where: bonds (distance) C4'-P energy: -61.034 bonds (distance) P-C4' energy: -62.438 flat angles C4'-P-C4' energy: -70.923 flat angles P-C4'-P energy: -51.791 tors. eta vs tors. theta energy: -72.970 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: 3, replica: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1047.574733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.574733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.127605 (E_RNA) where: Base-Base interactions energy: -733.249 where: short stacking energy: -294.311 Base-Backbone interact. energy: 1.806 local terms energy: -318.683857 where: bonds (distance) C4'-P energy: -64.917 bonds (distance) P-C4' energy: -51.656 flat angles C4'-P-C4' energy: -70.603 flat angles P-C4'-P energy: -49.051 tors. eta vs tors. theta energy: -82.457 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: 4, replica: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -988.699807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.699807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.217782 (E_RNA) where: Base-Base interactions energy: -693.444 where: short stacking energy: -282.755 Base-Backbone interact. energy: 0.463 local terms energy: -300.237044 where: bonds (distance) C4'-P energy: -52.328 bonds (distance) P-C4' energy: -61.735 flat angles C4'-P-C4' energy: -69.693 flat angles P-C4'-P energy: -42.563 tors. eta vs tors. theta energy: -73.918 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: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -964.565766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.565766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.269880 (E_RNA) where: Base-Base interactions energy: -659.045 where: short stacking energy: -297.577 Base-Backbone interact. energy: 0.660 local terms energy: -312.884208 where: bonds (distance) C4'-P energy: -54.684 bonds (distance) P-C4' energy: -52.191 flat angles C4'-P-C4' energy: -69.521 flat angles P-C4'-P energy: -43.843 tors. eta vs tors. theta energy: -92.645 Dist. restrs. and SS energy: 6.704 (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: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -941.526353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.526353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.602888 (E_RNA) where: Base-Base interactions energy: -647.810 where: short stacking energy: -275.401 Base-Backbone interact. energy: -1.990 local terms energy: -298.802520 where: bonds (distance) C4'-P energy: -59.262 bonds (distance) P-C4' energy: -57.214 flat angles C4'-P-C4' energy: -66.776 flat angles P-C4'-P energy: -41.268 tors. eta vs tors. theta energy: -74.283 Dist. restrs. and SS energy: 7.077 (S_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: 129 Temperature: 1.200000 Total energy: -922.309927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.309927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.277359 (E_RNA) where: Base-Base interactions energy: -630.260 where: short stacking energy: -264.254 Base-Backbone interact. energy: -1.246 local terms energy: -292.771449 where: bonds (distance) C4'-P energy: -51.824 bonds (distance) P-C4' energy: -63.966 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -49.610 tors. eta vs tors. theta energy: -77.438 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: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -832.001256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.001256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.391916 (E_RNA) where: Base-Base interactions energy: -555.088 where: short stacking energy: -247.182 Base-Backbone interact. energy: -0.047 local terms energy: -277.256660 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -62.733 flat angles C4'-P-C4' energy: -57.188 flat angles P-C4'-P energy: -39.312 tors. eta vs tors. theta energy: -70.890 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: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -732.140904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.140904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.292572 (E_RNA) where: Base-Base interactions energy: -515.463 where: short stacking energy: -213.083 Base-Backbone interact. energy: -1.020 local terms energy: -223.809604 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -56.541 flat angles P-C4'-P energy: -35.513 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 8.152 (S_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: 129 Temperature: 1.350000 Total energy: -667.956177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.956177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.852244 (E_RNA) where: Base-Base interactions energy: -438.851 where: short stacking energy: -178.086 Base-Backbone interact. energy: 3.768 local terms energy: -237.768468 where: bonds (distance) C4'-P energy: -54.403 bonds (distance) P-C4' energy: -50.027 flat angles C4'-P-C4' energy: -59.113 flat angles P-C4'-P energy: -38.025 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 4.896 (S_DIST_RNA) chem. 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: -1161.058033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.058033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.471702 (E_RNA) where: Base-Base interactions energy: -807.242 where: short stacking energy: -354.263 Base-Backbone interact. energy: -1.292 local terms energy: -358.937881 where: bonds (distance) C4'-P energy: -63.660 bonds (distance) P-C4' energy: -65.910 flat angles C4'-P-C4' energy: -73.650 flat angles P-C4'-P energy: -49.537 tors. eta vs tors. theta energy: -106.180 Dist. restrs. and SS energy: 6.414 (S_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: 130 Temperature: 0.950000 Total energy: -1096.230687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.230687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.369701 (E_RNA) where: Base-Base interactions energy: -778.536 where: short stacking energy: -303.497 Base-Backbone interact. energy: 2.834 local terms energy: -326.668450 where: bonds (distance) C4'-P energy: -67.410 bonds (distance) P-C4' energy: -62.796 flat angles C4'-P-C4' energy: -65.020 flat angles P-C4'-P energy: -50.278 tors. eta vs tors. theta energy: -81.165 Dist. restrs. and SS energy: 6.139 (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: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1054.760613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.760613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.198855 (E_RNA) where: Base-Base interactions energy: -729.329 where: short stacking energy: -295.562 Base-Backbone interact. energy: -0.358 local terms energy: -326.511584 where: bonds (distance) C4'-P energy: -60.277 bonds (distance) P-C4' energy: -60.576 flat angles C4'-P-C4' energy: -66.163 flat angles P-C4'-P energy: -53.688 tors. eta vs tors. theta energy: -85.809 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -977.092330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.092330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.026763 (E_RNA) where: Base-Base interactions energy: -678.298 where: short stacking energy: -283.116 Base-Backbone interact. energy: 0.779 local terms energy: -305.507202 where: bonds (distance) C4'-P energy: -56.657 bonds (distance) P-C4' energy: -60.747 flat angles C4'-P-C4' energy: -66.898 flat angles P-C4'-P energy: -40.228 tors. eta vs tors. theta energy: -80.977 Dist. restrs. and SS energy: 5.934 (S_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: 130 Temperature: 1.100000 Total energy: -949.858280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.858280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.156569 (E_RNA) where: Base-Base interactions energy: -648.061 where: short stacking energy: -285.804 Base-Backbone interact. energy: -0.529 local terms energy: -306.567379 where: bonds (distance) C4'-P energy: -60.540 bonds (distance) P-C4' energy: -59.562 flat angles C4'-P-C4' energy: -68.933 flat angles P-C4'-P energy: -38.824 tors. eta vs tors. theta energy: -78.708 Dist. restrs. and SS energy: 5.298 (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: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -942.544604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.544604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.507507 (E_RNA) where: Base-Base interactions energy: -641.189 where: short stacking energy: -284.341 Base-Backbone interact. energy: -0.921 local terms energy: -307.397325 where: bonds (distance) C4'-P energy: -51.273 bonds (distance) P-C4' energy: -62.057 flat angles C4'-P-C4' energy: -68.852 flat angles P-C4'-P energy: -45.732 tors. eta vs tors. theta energy: -79.484 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: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -879.204829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.204829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.755139 (E_RNA) where: Base-Base interactions energy: -599.427 where: short stacking energy: -231.109 Base-Backbone interact. energy: -0.711 local terms energy: -280.617483 where: bonds (distance) C4'-P energy: -62.001 bonds (distance) P-C4' energy: -50.901 flat angles C4'-P-C4' energy: -55.131 flat angles P-C4'-P energy: -44.522 tors. eta vs tors. theta energy: -68.062 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -822.115552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.115552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.833149 (E_RNA) where: Base-Base interactions energy: -551.605 where: short stacking energy: -236.624 Base-Backbone interact. energy: -0.080 local terms energy: -273.147567 where: bonds (distance) C4'-P energy: -61.016 bonds (distance) P-C4' energy: -57.284 flat angles C4'-P-C4' energy: -56.051 flat angles P-C4'-P energy: -37.372 tors. eta vs tors. theta energy: -61.426 Dist. restrs. and SS energy: 2.718 (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: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -763.660907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.660907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.812932 (E_RNA) where: Base-Base interactions energy: -540.489 where: short stacking energy: -224.904 Base-Backbone interact. energy: -0.008 local terms energy: -234.315821 where: bonds (distance) C4'-P energy: -51.291 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -51.554 flat angles P-C4'-P energy: -35.894 tors. eta vs tors. theta energy: -53.788 Dist. restrs. and SS energy: 11.152 (S_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: 130 Temperature: 1.350000 Total energy: -730.050761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.050761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.871642 (E_RNA) where: Base-Base interactions energy: -495.393 where: short stacking energy: -206.152 Base-Backbone interact. energy: 1.562 local terms energy: -240.040677 where: bonds (distance) C4'-P energy: -53.873 bonds (distance) P-C4' energy: -56.451 flat angles C4'-P-C4' energy: -58.241 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -36.167 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: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1161.736151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.736151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.688723 (E_RNA) where: Base-Base interactions energy: -795.839 where: short stacking energy: -347.491 Base-Backbone interact. energy: -0.941 local terms energy: -370.908876 where: bonds (distance) C4'-P energy: -57.238 bonds (distance) P-C4' energy: -66.022 flat angles C4'-P-C4' energy: -78.212 flat angles P-C4'-P energy: -55.748 tors. eta vs tors. theta energy: -113.689 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: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1132.789560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.789560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.097243 (E_RNA) where: Base-Base interactions energy: -793.905 where: short stacking energy: -311.790 Base-Backbone interact. energy: 1.463 local terms energy: -346.655886 where: bonds (distance) C4'-P energy: -64.846 bonds (distance) P-C4' energy: -64.805 flat angles C4'-P-C4' energy: -73.410 flat angles P-C4'-P energy: -51.897 tors. eta vs tors. theta energy: -91.697 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: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1035.205395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.205395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.948733 (E_RNA) where: Base-Base interactions energy: -722.793 where: short stacking energy: -297.797 Base-Backbone interact. energy: 0.815 local terms energy: -314.971352 where: bonds (distance) C4'-P energy: -56.554 bonds (distance) P-C4' energy: -54.419 flat angles C4'-P-C4' energy: -69.234 flat angles P-C4'-P energy: -46.234 tors. eta vs tors. theta energy: -88.531 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -965.756355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.756355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.470716 (E_RNA) where: Base-Base interactions energy: -679.620 where: short stacking energy: -287.595 Base-Backbone interact. energy: -0.888 local terms energy: -290.962779 where: bonds (distance) C4'-P energy: -47.375 bonds (distance) P-C4' energy: -51.149 flat angles C4'-P-C4' energy: -67.593 flat angles P-C4'-P energy: -43.792 tors. eta vs tors. theta energy: -81.054 Dist. restrs. and SS energy: 5.714 (S_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: 131 Temperature: 1.100000 Total energy: -942.078502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.078502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.785951 (E_RNA) where: Base-Base interactions energy: -647.653 where: short stacking energy: -258.781 Base-Backbone interact. energy: -2.267 local terms energy: -297.866312 where: bonds (distance) C4'-P energy: -55.448 bonds (distance) P-C4' energy: -53.304 flat angles C4'-P-C4' energy: -66.624 flat angles P-C4'-P energy: -47.957 tors. eta vs tors. theta energy: -74.533 Dist. restrs. and SS energy: 5.707 (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: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -921.567927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.567927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.609494 (E_RNA) where: Base-Base interactions energy: -616.439 where: short stacking energy: -271.655 Base-Backbone interact. energy: -0.739 local terms energy: -311.431432 where: bonds (distance) C4'-P energy: -59.940 bonds (distance) P-C4' energy: -61.368 flat angles C4'-P-C4' energy: -70.601 flat angles P-C4'-P energy: -39.364 tors. eta vs tors. theta energy: -80.158 Dist. restrs. and SS energy: 7.042 (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: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -866.841834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.841834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.625103 (E_RNA) where: Base-Base interactions energy: -606.888 where: short stacking energy: -254.474 Base-Backbone interact. energy: -1.181 local terms energy: -260.555900 where: bonds (distance) C4'-P energy: -51.100 bonds (distance) P-C4' energy: -53.161 flat angles C4'-P-C4' energy: -59.851 flat angles P-C4'-P energy: -39.339 tors. eta vs tors. theta energy: -57.105 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -830.302277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.302277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.808954 (E_RNA) where: Base-Base interactions energy: -557.805 where: short stacking energy: -236.682 Base-Backbone interact. energy: -1.782 local terms energy: -271.222618 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -64.320 flat angles C4'-P-C4' energy: -58.226 flat angles P-C4'-P energy: -42.062 tors. eta vs tors. theta energy: -60.734 Dist. restrs. and SS energy: 0.507 (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: 131 Temperature: 1.300000 Total energy: -771.035595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.035595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.536427 (E_RNA) where: Base-Base interactions energy: -537.871 where: short stacking energy: -212.941 Base-Backbone interact. energy: 2.578 local terms energy: -238.243050 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -49.594 flat angles C4'-P-C4' energy: -54.275 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -56.690 Dist. restrs. and SS energy: 2.501 (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: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -719.527546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.527546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.929906 (E_RNA) where: Base-Base interactions energy: -473.084 where: short stacking energy: -188.737 Base-Backbone interact. energy: -2.155 local terms energy: -248.691334 where: bonds (distance) C4'-P energy: -59.754 bonds (distance) P-C4' energy: -51.634 flat angles C4'-P-C4' energy: -48.506 flat angles P-C4'-P energy: -47.967 tors. eta vs tors. theta energy: -40.831 Dist. restrs. and SS energy: 4.402 (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: 132 Temperature: 0.900000 Total energy: -1160.342105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.342105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.540738 (E_RNA) where: Base-Base interactions energy: -804.252 where: short stacking energy: -352.300 Base-Backbone interact. energy: 0.251 local terms energy: -362.540018 where: bonds (distance) C4'-P energy: -58.285 bonds (distance) P-C4' energy: -67.380 flat angles C4'-P-C4' energy: -73.978 flat angles P-C4'-P energy: -54.851 tors. eta vs tors. theta energy: -108.047 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: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1143.371304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.371304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.863481 (E_RNA) where: Base-Base interactions energy: -808.696 where: short stacking energy: -321.285 Base-Backbone interact. energy: 1.652 local terms energy: -342.819865 where: bonds (distance) C4'-P energy: -63.608 bonds (distance) P-C4' energy: -60.151 flat angles C4'-P-C4' energy: -73.731 flat angles P-C4'-P energy: -55.384 tors. eta vs tors. theta energy: -89.947 Dist. restrs. and SS energy: 6.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1052.391539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.391539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.037805 (E_RNA) where: Base-Base interactions energy: -729.278 where: short stacking energy: -309.419 Base-Backbone interact. energy: -0.864 local terms energy: -323.895871 where: bonds (distance) C4'-P energy: -49.045 bonds (distance) P-C4' energy: -59.045 flat angles C4'-P-C4' energy: -75.232 flat angles P-C4'-P energy: -45.924 tors. eta vs tors. theta energy: -94.650 Dist. restrs. and SS energy: 1.646 (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: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -962.112969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.112969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.890187 (E_RNA) where: Base-Base interactions energy: -659.106 where: short stacking energy: -286.106 Base-Backbone interact. energy: -0.579 local terms energy: -309.204857 where: bonds (distance) C4'-P energy: -50.713 bonds (distance) P-C4' energy: -63.705 flat angles C4'-P-C4' energy: -68.119 flat angles P-C4'-P energy: -44.558 tors. eta vs tors. theta energy: -82.109 Dist. restrs. and SS energy: 6.777 (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: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -965.978630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.978630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.585419 (E_RNA) where: Base-Base interactions energy: -653.059 where: short stacking energy: -284.449 Base-Backbone interact. energy: 2.246 local terms energy: -321.772428 where: bonds (distance) C4'-P energy: -72.737 bonds (distance) P-C4' energy: -51.823 flat angles C4'-P-C4' energy: -67.064 flat angles P-C4'-P energy: -44.814 tors. eta vs tors. theta energy: -85.334 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: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -934.262568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.262568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.351579 (E_RNA) where: Base-Base interactions energy: -652.443 where: short stacking energy: -291.793 Base-Backbone interact. energy: -1.996 local terms energy: -286.912564 where: bonds (distance) C4'-P energy: -39.688 bonds (distance) P-C4' energy: -62.667 flat angles C4'-P-C4' energy: -58.408 flat angles P-C4'-P energy: -46.366 tors. eta vs tors. theta energy: -79.783 Dist. restrs. and SS energy: 7.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -855.659119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.659119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.010045 (E_RNA) where: Base-Base interactions energy: -593.971 where: short stacking energy: -241.848 Base-Backbone interact. energy: 1.883 local terms energy: -265.922332 where: bonds (distance) C4'-P energy: -46.365 bonds (distance) P-C4' energy: -55.118 flat angles C4'-P-C4' energy: -69.978 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -61.939 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -810.886041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.886041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.213772 (E_RNA) where: Base-Base interactions energy: -554.626 where: short stacking energy: -236.528 Base-Backbone interact. energy: -0.632 local terms energy: -255.956110 where: bonds (distance) C4'-P energy: -59.785 bonds (distance) P-C4' energy: -57.864 flat angles C4'-P-C4' energy: -49.295 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -61.166 Dist. restrs. and SS energy: 0.328 (S_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: 132 Temperature: 1.300000 Total energy: -813.357249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.357249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.448228 (E_RNA) where: Base-Base interactions energy: -550.758 where: short stacking energy: -244.364 Base-Backbone interact. energy: -0.511 local terms energy: -265.178732 where: bonds (distance) C4'-P energy: -60.461 bonds (distance) P-C4' energy: -47.052 flat angles C4'-P-C4' energy: -51.694 flat angles P-C4'-P energy: -39.256 tors. eta vs tors. theta energy: -66.716 Dist. restrs. and SS energy: 3.091 (S_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: 132 Temperature: 1.350000 Total energy: -744.863194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.863194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.613723 (E_RNA) where: Base-Base interactions energy: -508.577 where: short stacking energy: -214.290 Base-Backbone interact. energy: -0.540 local terms energy: -240.496953 where: bonds (distance) C4'-P energy: -52.996 bonds (distance) P-C4' energy: -55.877 flat angles C4'-P-C4' energy: -56.570 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 4.751 (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: 133 Temperature: 0.900000 Total energy: -1168.519122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.519122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.909887 (E_RNA) where: Base-Base interactions energy: -804.199 where: short stacking energy: -346.305 Base-Backbone interact. energy: -0.927 local terms energy: -369.783955 where: bonds (distance) C4'-P energy: -63.192 bonds (distance) P-C4' energy: -66.749 flat angles C4'-P-C4' energy: -78.069 flat angles P-C4'-P energy: -51.612 tors. eta vs tors. theta energy: -110.162 Dist. restrs. and SS energy: 6.391 (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: 133 Temperature: 0.950000 Total energy: -1129.248876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.248876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.368177 (E_RNA) where: Base-Base interactions energy: -790.297 where: short stacking energy: -300.454 Base-Backbone interact. energy: -1.801 local terms energy: -343.270491 where: bonds (distance) C4'-P energy: -66.833 bonds (distance) P-C4' energy: -72.815 flat angles C4'-P-C4' energy: -72.815 flat angles P-C4'-P energy: -42.810 tors. eta vs tors. theta energy: -87.998 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: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1058.065559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.065559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.988937 (E_RNA) where: Base-Base interactions energy: -716.306 where: short stacking energy: -314.264 Base-Backbone interact. energy: -0.527 local terms energy: -343.156139 where: bonds (distance) C4'-P energy: -62.988 bonds (distance) P-C4' energy: -61.177 flat angles C4'-P-C4' energy: -77.745 flat angles P-C4'-P energy: -51.883 tors. eta vs tors. theta energy: -89.362 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: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -948.793256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.793256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.040978 (E_RNA) where: Base-Base interactions energy: -658.459 where: short stacking energy: -278.098 Base-Backbone interact. energy: -2.523 local terms energy: -293.058987 where: bonds (distance) C4'-P energy: -59.069 bonds (distance) P-C4' energy: -63.743 flat angles C4'-P-C4' energy: -61.013 flat angles P-C4'-P energy: -41.425 tors. eta vs tors. theta energy: -67.809 Dist. restrs. and SS energy: 5.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -952.175795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.175795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.649579 (E_RNA) where: Base-Base interactions energy: -635.027 where: short stacking energy: -278.037 Base-Backbone interact. energy: -1.329 local terms energy: -322.293863 where: bonds (distance) C4'-P energy: -57.566 bonds (distance) P-C4' energy: -62.846 flat angles C4'-P-C4' energy: -65.698 flat angles P-C4'-P energy: -51.293 tors. eta vs tors. theta energy: -84.891 Dist. restrs. and SS energy: 6.474 (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: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -934.218264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.218264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.674848 (E_RNA) where: Base-Base interactions energy: -640.056 where: short stacking energy: -269.239 Base-Backbone interact. energy: -0.382 local terms energy: -300.237339 where: bonds (distance) C4'-P energy: -53.471 bonds (distance) P-C4' energy: -56.697 flat angles C4'-P-C4' energy: -63.249 flat angles P-C4'-P energy: -46.085 tors. eta vs tors. theta energy: -80.735 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: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -868.956063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.956063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.412917 (E_RNA) where: Base-Base interactions energy: -590.556 where: short stacking energy: -252.001 Base-Backbone interact. energy: -0.425 local terms energy: -280.432120 where: bonds (distance) C4'-P energy: -56.772 bonds (distance) P-C4' energy: -56.189 flat angles C4'-P-C4' energy: -61.014 flat angles P-C4'-P energy: -44.306 tors. eta vs tors. theta energy: -62.151 Dist. restrs. and SS energy: 2.457 (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: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -791.964361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.964361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.608201 (E_RNA) where: Base-Base interactions energy: -540.335 where: short stacking energy: -212.477 Base-Backbone interact. energy: -1.024 local terms energy: -252.248502 where: bonds (distance) C4'-P energy: -61.670 bonds (distance) P-C4' energy: -53.190 flat angles C4'-P-C4' energy: -56.156 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -49.288 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: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -786.078909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.078909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.406967 (E_RNA) where: Base-Base interactions energy: -519.364 where: short stacking energy: -221.887 Base-Backbone interact. energy: -0.714 local terms energy: -278.328929 where: bonds (distance) C4'-P energy: -59.936 bonds (distance) P-C4' energy: -62.140 flat angles C4'-P-C4' energy: -60.905 flat angles P-C4'-P energy: -37.690 tors. eta vs tors. theta energy: -57.658 Dist. restrs. and SS energy: 12.328 (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: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -744.001928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.001928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.175243 (E_RNA) where: Base-Base interactions energy: -501.873 where: short stacking energy: -195.536 Base-Backbone interact. energy: 0.166 local terms energy: -247.468209 where: bonds (distance) C4'-P energy: -49.394 bonds (distance) P-C4' energy: -62.154 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -40.463 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 5.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1162.596713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.596713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.048766 (E_RNA) where: Base-Base interactions energy: -789.328 where: short stacking energy: -347.690 Base-Backbone interact. energy: -0.543 local terms energy: -379.177616 where: bonds (distance) C4'-P energy: -68.693 bonds (distance) P-C4' energy: -68.510 flat angles C4'-P-C4' energy: -76.138 flat angles P-C4'-P energy: -56.963 tors. eta vs tors. theta energy: -108.874 Dist. restrs. and SS energy: 6.452 (S_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: 134 Temperature: 0.950000 Total energy: -1129.335675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.335675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.171100 (E_RNA) where: Base-Base interactions energy: -789.535 where: short stacking energy: -310.955 Base-Backbone interact. energy: -0.615 local terms energy: -345.021257 where: bonds (distance) C4'-P energy: -57.551 bonds (distance) P-C4' energy: -60.796 flat angles C4'-P-C4' energy: -78.326 flat angles P-C4'-P energy: -56.063 tors. eta vs tors. theta energy: -92.286 Dist. restrs. and SS energy: 5.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1060.068892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.068892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.751208 (E_RNA) where: Base-Base interactions energy: -741.939 where: short stacking energy: -313.346 Base-Backbone interact. energy: 0.624 local terms energy: -320.436859 where: bonds (distance) C4'-P energy: -51.846 bonds (distance) P-C4' energy: -48.629 flat angles C4'-P-C4' energy: -76.054 flat angles P-C4'-P energy: -50.403 tors. eta vs tors. theta energy: -93.504 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: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -977.957942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.957942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.165436 (E_RNA) where: Base-Base interactions energy: -640.826 where: short stacking energy: -291.046 Base-Backbone interact. energy: -0.218 local terms energy: -342.121975 where: bonds (distance) C4'-P energy: -67.903 bonds (distance) P-C4' energy: -60.498 flat angles C4'-P-C4' energy: -64.980 flat angles P-C4'-P energy: -50.998 tors. eta vs tors. theta energy: -97.743 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: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -961.222437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.222437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.388913 (E_RNA) where: Base-Base interactions energy: -659.971 where: short stacking energy: -287.680 Base-Backbone interact. energy: 3.798 local terms energy: -311.216785 where: bonds (distance) C4'-P energy: -63.960 bonds (distance) P-C4' energy: -50.874 flat angles C4'-P-C4' energy: -68.110 flat angles P-C4'-P energy: -47.882 tors. eta vs tors. theta energy: -80.390 Dist. restrs. and SS energy: 6.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -923.162380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.162380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.445089 (E_RNA) where: Base-Base interactions energy: -632.824 where: short stacking energy: -264.937 Base-Backbone interact. energy: 0.090 local terms energy: -296.710723 where: bonds (distance) C4'-P energy: -50.821 bonds (distance) P-C4' energy: -62.279 flat angles C4'-P-C4' energy: -61.762 flat angles P-C4'-P energy: -45.097 tors. eta vs tors. theta energy: -76.751 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: 7, replica: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -894.897684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.897684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.760783 (E_RNA) where: Base-Base interactions energy: -605.868 where: short stacking energy: -257.414 Base-Backbone interact. energy: -0.766 local terms energy: -290.126954 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -63.571 flat angles C4'-P-C4' energy: -64.738 flat angles P-C4'-P energy: -48.758 tors. eta vs tors. theta energy: -66.144 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -777.848099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.848099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.447172 (E_RNA) where: Base-Base interactions energy: -538.353 where: short stacking energy: -238.663 Base-Backbone interact. energy: -1.931 local terms energy: -242.162448 where: bonds (distance) C4'-P energy: -54.343 bonds (distance) P-C4' energy: -35.815 flat angles C4'-P-C4' energy: -60.094 flat angles P-C4'-P energy: -33.697 tors. eta vs tors. theta energy: -58.212 Dist. restrs. and SS energy: 4.599 (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: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -807.728377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.728377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.912074 (E_RNA) where: Base-Base interactions energy: -523.102 where: short stacking energy: -239.945 Base-Backbone interact. energy: -0.718 local terms energy: -286.091461 where: bonds (distance) C4'-P energy: -60.445 bonds (distance) P-C4' energy: -54.418 flat angles C4'-P-C4' energy: -72.105 flat angles P-C4'-P energy: -40.001 tors. eta vs tors. theta energy: -59.123 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -743.650546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.650546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.342629 (E_RNA) where: Base-Base interactions energy: -502.150 where: short stacking energy: -217.100 Base-Backbone interact. energy: 1.493 local terms energy: -251.686145 where: bonds (distance) C4'-P energy: -50.011 bonds (distance) P-C4' energy: -55.528 flat angles C4'-P-C4' energy: -58.034 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -58.767 Dist. restrs. and SS energy: 8.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1162.217317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.217317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.150398 (E_RNA) where: Base-Base interactions energy: -803.996 where: short stacking energy: -354.717 Base-Backbone interact. energy: -0.838 local terms energy: -364.317139 where: bonds (distance) C4'-P energy: -57.474 bonds (distance) P-C4' energy: -70.946 flat angles C4'-P-C4' energy: -71.468 flat angles P-C4'-P energy: -58.848 tors. eta vs tors. theta energy: -105.581 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: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1050.857237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.857237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.860637 (E_RNA) where: Base-Base interactions energy: -735.441 where: short stacking energy: -312.178 Base-Backbone interact. energy: -0.869 local terms energy: -315.550236 where: bonds (distance) C4'-P energy: -50.659 bonds (distance) P-C4' energy: -55.835 flat angles C4'-P-C4' energy: -66.268 flat angles P-C4'-P energy: -55.156 tors. eta vs tors. theta energy: -87.632 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: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1085.430469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.430469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.361913 (E_RNA) where: Base-Base interactions energy: -742.635 where: short stacking energy: -302.966 Base-Backbone interact. energy: -0.753 local terms energy: -348.973733 where: bonds (distance) C4'-P energy: -61.395 bonds (distance) P-C4' energy: -73.726 flat angles C4'-P-C4' energy: -70.808 flat angles P-C4'-P energy: -51.841 tors. eta vs tors. theta energy: -91.204 Dist. restrs. and SS energy: 6.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -976.916368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.916368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.431285 (E_RNA) where: Base-Base interactions energy: -665.836 where: short stacking energy: -295.734 Base-Backbone interact. energy: -1.551 local terms energy: -312.044019 where: bonds (distance) C4'-P energy: -54.172 bonds (distance) P-C4' energy: -55.886 flat angles C4'-P-C4' energy: -65.676 flat angles P-C4'-P energy: -47.157 tors. eta vs tors. theta energy: -89.153 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: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -946.243865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.243865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.771757 (E_RNA) where: Base-Base interactions energy: -625.861 where: short stacking energy: -257.632 Base-Backbone interact. energy: -1.188 local terms energy: -323.723227 where: bonds (distance) C4'-P energy: -56.373 bonds (distance) P-C4' energy: -62.299 flat angles C4'-P-C4' energy: -73.799 flat angles P-C4'-P energy: -48.768 tors. eta vs tors. theta energy: -82.485 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: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -926.760303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.760303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.277949 (E_RNA) where: Base-Base interactions energy: -629.427 where: short stacking energy: -259.070 Base-Backbone interact. energy: 0.047 local terms energy: -304.898220 where: bonds (distance) C4'-P energy: -63.729 bonds (distance) P-C4' energy: -49.231 flat angles C4'-P-C4' energy: -71.834 flat angles P-C4'-P energy: -42.391 tors. eta vs tors. theta energy: -77.713 Dist. restrs. and SS energy: 7.518 (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: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -885.893705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.893705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.746372 (E_RNA) where: Base-Base interactions energy: -599.634 where: short stacking energy: -245.398 Base-Backbone interact. energy: 1.933 local terms energy: -290.045348 where: bonds (distance) C4'-P energy: -62.987 bonds (distance) P-C4' energy: -59.699 flat angles C4'-P-C4' energy: -62.287 flat angles P-C4'-P energy: -41.097 tors. eta vs tors. theta energy: -63.975 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -817.290540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.290540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.136731 (E_RNA) where: Base-Base interactions energy: -551.599 where: short stacking energy: -231.467 Base-Backbone interact. energy: 1.482 local terms energy: -268.018894 where: bonds (distance) C4'-P energy: -54.918 bonds (distance) P-C4' energy: -51.347 flat angles C4'-P-C4' energy: -64.688 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -63.968 Dist. restrs. and SS energy: 0.846 (S_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: -794.021284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.021284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.983930 (E_RNA) where: Base-Base interactions energy: -527.075 where: short stacking energy: -221.081 Base-Backbone interact. energy: 1.182 local terms energy: -271.091489 where: bonds (distance) C4'-P energy: -57.396 bonds (distance) P-C4' energy: -55.076 flat angles C4'-P-C4' energy: -65.739 flat angles P-C4'-P energy: -41.494 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 2.963 (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: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -737.322172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.322172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.912036 (E_RNA) where: Base-Base interactions energy: -496.704 where: short stacking energy: -199.482 Base-Backbone interact. energy: -0.551 local terms energy: -243.657896 where: bonds (distance) C4'-P energy: -49.968 bonds (distance) P-C4' energy: -51.928 flat angles C4'-P-C4' energy: -56.507 flat angles P-C4'-P energy: -34.656 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. 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: -1165.319027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.319027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.137847 (E_RNA) where: Base-Base interactions energy: -794.443 where: short stacking energy: -342.711 Base-Backbone interact. energy: -0.631 local terms energy: -375.063439 where: bonds (distance) C4'-P energy: -69.118 bonds (distance) P-C4' energy: -65.220 flat angles C4'-P-C4' energy: -78.541 flat angles P-C4'-P energy: -50.872 tors. eta vs tors. theta energy: -111.311 Dist. restrs. and SS energy: 4.819 (S_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: 136 Temperature: 0.950000 Total energy: -1065.567963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.567963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.747559 (E_RNA) where: Base-Base interactions energy: -740.551 where: short stacking energy: -288.887 Base-Backbone interact. energy: -2.122 local terms energy: -324.073964 where: bonds (distance) C4'-P energy: -56.931 bonds (distance) P-C4' energy: -56.614 flat angles C4'-P-C4' energy: -71.460 flat angles P-C4'-P energy: -54.211 tors. eta vs tors. theta energy: -84.858 Dist. restrs. and SS energy: 1.180 (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: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1064.290150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.290150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.418255 (E_RNA) where: Base-Base interactions energy: -756.678 where: short stacking energy: -294.909 Base-Backbone interact. energy: -1.367 local terms energy: -312.373052 where: bonds (distance) C4'-P energy: -56.164 bonds (distance) P-C4' energy: -63.748 flat angles C4'-P-C4' energy: -63.732 flat angles P-C4'-P energy: -48.552 tors. eta vs tors. theta energy: -80.177 Dist. restrs. and SS energy: 6.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -966.079873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.079873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.849699 (E_RNA) where: Base-Base interactions energy: -653.760 where: short stacking energy: -270.587 Base-Backbone interact. energy: -1.897 local terms energy: -312.192463 where: bonds (distance) C4'-P energy: -54.303 bonds (distance) P-C4' energy: -69.205 flat angles C4'-P-C4' energy: -61.404 flat angles P-C4'-P energy: -48.873 tors. eta vs tors. theta energy: -78.407 Dist. restrs. and SS energy: 1.770 (S_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: 136 Temperature: 1.100000 Total energy: -955.546761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.546761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.428577 (E_RNA) where: Base-Base interactions energy: -660.381 where: short stacking energy: -272.992 Base-Backbone interact. energy: -0.270 local terms energy: -300.777746 where: bonds (distance) C4'-P energy: -64.787 bonds (distance) P-C4' energy: -55.574 flat angles C4'-P-C4' energy: -66.297 flat angles P-C4'-P energy: -44.784 tors. eta vs tors. theta energy: -69.336 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: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -929.434539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.434539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.591584 (E_RNA) where: Base-Base interactions energy: -635.976 where: short stacking energy: -260.143 Base-Backbone interact. energy: -0.492 local terms energy: -300.123449 where: bonds (distance) C4'-P energy: -58.971 bonds (distance) P-C4' energy: -62.898 flat angles C4'-P-C4' energy: -59.207 flat angles P-C4'-P energy: -45.191 tors. eta vs tors. theta energy: -73.857 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: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -928.768986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.768986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.483273 (E_RNA) where: Base-Base interactions energy: -647.572 where: short stacking energy: -282.747 Base-Backbone interact. energy: -2.121 local terms energy: -281.790258 where: bonds (distance) C4'-P energy: -54.459 bonds (distance) P-C4' energy: -61.168 flat angles C4'-P-C4' energy: -60.718 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -70.668 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: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -804.525836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.525836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.784702 (E_RNA) where: Base-Base interactions energy: -558.891 where: short stacking energy: -237.461 Base-Backbone interact. energy: -1.737 local terms energy: -245.157034 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -40.865 flat angles C4'-P-C4' energy: -56.451 flat angles P-C4'-P energy: -40.935 tors. eta vs tors. theta energy: -64.433 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: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -780.928612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.928612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.830882 (E_RNA) where: Base-Base interactions energy: -530.430 where: short stacking energy: -225.242 Base-Backbone interact. energy: -0.573 local terms energy: -256.828496 where: bonds (distance) C4'-P energy: -47.358 bonds (distance) P-C4' energy: -57.539 flat angles C4'-P-C4' energy: -53.140 flat angles P-C4'-P energy: -36.769 tors. eta vs tors. theta energy: -62.023 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: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -704.892309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.892309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.035912 (E_RNA) where: Base-Base interactions energy: -479.876 where: short stacking energy: -220.990 Base-Backbone interact. energy: 0.825 local terms energy: -235.984277 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -56.509 flat angles C4'-P-C4' energy: -55.085 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -53.148 Dist. restrs. and SS energy: 10.144 (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: 137 Temperature: 0.900000 Total energy: -1160.356747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.356747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.554971 (E_RNA) where: Base-Base interactions energy: -799.144 where: short stacking energy: -344.113 Base-Backbone interact. energy: -0.209 local terms energy: -367.201247 where: bonds (distance) C4'-P energy: -70.023 bonds (distance) P-C4' energy: -64.058 flat angles C4'-P-C4' energy: -80.173 flat angles P-C4'-P energy: -54.656 tors. eta vs tors. theta energy: -98.291 Dist. restrs. and SS energy: 6.198 (S_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: 137 Temperature: 0.950000 Total energy: -1100.265518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.265518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.601383 (E_RNA) where: Base-Base interactions energy: -791.994 where: short stacking energy: -312.538 Base-Backbone interact. energy: -1.143 local terms energy: -313.463565 where: bonds (distance) C4'-P energy: -67.041 bonds (distance) P-C4' energy: -59.467 flat angles C4'-P-C4' energy: -60.830 flat angles P-C4'-P energy: -40.556 tors. eta vs tors. theta energy: -85.570 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: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1049.622493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.622493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.097655 (E_RNA) where: Base-Base interactions energy: -720.871 where: short stacking energy: -308.195 Base-Backbone interact. energy: -0.442 local terms energy: -329.784593 where: bonds (distance) C4'-P energy: -59.459 bonds (distance) P-C4' energy: -67.835 flat angles C4'-P-C4' energy: -64.873 flat angles P-C4'-P energy: -52.578 tors. eta vs tors. theta energy: -85.038 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: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -974.709974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.709974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.398929 (E_RNA) where: Base-Base interactions energy: -657.258 where: short stacking energy: -304.309 Base-Backbone interact. energy: -2.553 local terms energy: -321.587571 where: bonds (distance) C4'-P energy: -60.491 bonds (distance) P-C4' energy: -69.790 flat angles C4'-P-C4' energy: -73.592 flat angles P-C4'-P energy: -38.153 tors. eta vs tors. theta energy: -79.561 Dist. restrs. and SS energy: 6.689 (S_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: 137 Temperature: 1.100000 Total energy: -942.762087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.762087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.869422 (E_RNA) where: Base-Base interactions energy: -650.648 where: short stacking energy: -276.915 Base-Backbone interact. energy: -1.079 local terms energy: -293.142220 where: bonds (distance) C4'-P energy: -66.492 bonds (distance) P-C4' energy: -46.476 flat angles C4'-P-C4' energy: -68.186 flat angles P-C4'-P energy: -37.621 tors. eta vs tors. theta energy: -74.367 Dist. restrs. and SS energy: 2.107 (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: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -917.445842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.445842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.057375 (E_RNA) where: Base-Base interactions energy: -640.238 where: short stacking energy: -263.945 Base-Backbone interact. energy: -1.699 local terms energy: -277.119827 where: bonds (distance) C4'-P energy: -58.433 bonds (distance) P-C4' energy: -58.716 flat angles C4'-P-C4' energy: -56.781 flat angles P-C4'-P energy: -42.334 tors. eta vs tors. theta energy: -60.855 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: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -891.248210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.248210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.648644 (E_RNA) where: Base-Base interactions energy: -632.725 where: short stacking energy: -267.725 Base-Backbone interact. energy: -0.441 local terms energy: -264.483155 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -62.688 flat angles P-C4'-P energy: -38.802 tors. eta vs tors. theta energy: -73.627 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: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -811.623797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.623797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.630684 (E_RNA) where: Base-Base interactions energy: -550.882 where: short stacking energy: -232.591 Base-Backbone interact. energy: -0.940 local terms energy: -261.808877 where: bonds (distance) C4'-P energy: -43.800 bonds (distance) P-C4' energy: -57.111 flat angles C4'-P-C4' energy: -58.335 flat angles P-C4'-P energy: -44.238 tors. eta vs tors. theta energy: -58.325 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -741.843590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.843590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.638542 (E_RNA) where: Base-Base interactions energy: -504.373 where: short stacking energy: -217.490 Base-Backbone interact. energy: 1.289 local terms energy: -244.554158 where: bonds (distance) C4'-P energy: -52.135 bonds (distance) P-C4' energy: -59.482 flat angles C4'-P-C4' energy: -55.916 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -41.479 Dist. restrs. and SS energy: 5.795 (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: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -702.383002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.383002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.255121 (E_RNA) where: Base-Base interactions energy: -464.749 where: short stacking energy: -196.764 Base-Backbone interact. energy: 0.446 local terms energy: -245.952142 where: bonds (distance) C4'-P energy: -53.503 bonds (distance) P-C4' energy: -58.772 flat angles C4'-P-C4' energy: -59.112 flat angles P-C4'-P energy: -37.252 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 7.872 (S_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: 138 Temperature: 0.900000 Total energy: -1146.534503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.534503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.208546 (E_RNA) where: Base-Base interactions energy: -804.694 where: short stacking energy: -321.739 Base-Backbone interact. energy: -1.616 local terms energy: -346.898622 where: bonds (distance) C4'-P energy: -72.675 bonds (distance) P-C4' energy: -65.678 flat angles C4'-P-C4' energy: -76.227 flat angles P-C4'-P energy: -43.162 tors. eta vs tors. theta energy: -89.158 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: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1137.541538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.541538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.170000 (E_RNA) where: Base-Base interactions energy: -794.011 where: short stacking energy: -338.742 Base-Backbone interact. energy: -0.747 local terms energy: -350.412516 where: bonds (distance) C4'-P energy: -67.123 bonds (distance) P-C4' energy: -59.193 flat angles C4'-P-C4' energy: -71.995 flat angles P-C4'-P energy: -46.643 tors. eta vs tors. theta energy: -105.458 Dist. restrs. and SS energy: 7.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1063.162907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.162907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.673309 (E_RNA) where: Base-Base interactions energy: -724.990 where: short stacking energy: -306.053 Base-Backbone interact. energy: -0.187 local terms energy: -339.496518 where: bonds (distance) C4'-P energy: -60.425 bonds (distance) P-C4' energy: -66.709 flat angles C4'-P-C4' energy: -76.723 flat angles P-C4'-P energy: -43.734 tors. eta vs tors. theta energy: -91.904 Dist. restrs. and SS energy: 1.510 (S_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: 138 Temperature: 1.050000 Total energy: -962.011569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.011569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.246996 (E_RNA) where: Base-Base interactions energy: -654.998 where: short stacking energy: -281.290 Base-Backbone interact. energy: 0.948 local terms energy: -314.196895 where: bonds (distance) C4'-P energy: -61.690 bonds (distance) P-C4' energy: -61.414 flat angles C4'-P-C4' energy: -68.936 flat angles P-C4'-P energy: -49.218 tors. eta vs tors. theta energy: -72.939 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: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -961.006934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.006934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.535165 (E_RNA) where: Base-Base interactions energy: -663.329 where: short stacking energy: -282.088 Base-Backbone interact. energy: 0.602 local terms energy: -301.808626 where: bonds (distance) C4'-P energy: -51.921 bonds (distance) P-C4' energy: -69.567 flat angles C4'-P-C4' energy: -61.888 flat angles P-C4'-P energy: -34.800 tors. eta vs tors. theta energy: -83.633 Dist. restrs. and SS energy: 3.528 (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: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -925.869964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.869964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.939150 (E_RNA) where: Base-Base interactions energy: -635.029 where: short stacking energy: -281.070 Base-Backbone interact. energy: 0.242 local terms energy: -293.152384 where: bonds (distance) C4'-P energy: -45.255 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -67.251 flat angles P-C4'-P energy: -44.514 tors. eta vs tors. theta energy: -88.069 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: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -892.399011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.399011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.504888 (E_RNA) where: Base-Base interactions energy: -610.346 where: short stacking energy: -247.928 Base-Backbone interact. energy: 0.453 local terms energy: -288.611810 where: bonds (distance) C4'-P energy: -64.982 bonds (distance) P-C4' energy: -51.489 flat angles C4'-P-C4' energy: -61.772 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -79.229 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: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -821.208452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.208452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.903986 (E_RNA) where: Base-Base interactions energy: -570.276 where: short stacking energy: -239.666 Base-Backbone interact. energy: -0.665 local terms energy: -250.963357 where: bonds (distance) C4'-P energy: -63.904 bonds (distance) P-C4' energy: -50.823 flat angles C4'-P-C4' energy: -49.925 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -59.996 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: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -756.074459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.074459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.549502 (E_RNA) where: Base-Base interactions energy: -515.224 where: short stacking energy: -204.320 Base-Backbone interact. energy: 2.125 local terms energy: -244.450327 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -50.073 flat angles C4'-P-C4' energy: -59.071 flat angles P-C4'-P energy: -48.338 tors. eta vs tors. theta energy: -44.391 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: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -722.139909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.139909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.541887 (E_RNA) where: Base-Base interactions energy: -484.442 where: short stacking energy: -207.230 Base-Backbone interact. energy: -0.481 local terms energy: -247.619028 where: bonds (distance) C4'-P energy: -44.420 bonds (distance) P-C4' energy: -61.261 flat angles C4'-P-C4' energy: -53.805 flat angles P-C4'-P energy: -41.505 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 10.402 (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: 139 Temperature: 0.900000 Total energy: -1151.862150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.862150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.811430 (E_RNA) where: Base-Base interactions energy: -805.790 where: short stacking energy: -325.955 Base-Backbone interact. energy: 0.215 local terms energy: -353.236450 where: bonds (distance) C4'-P energy: -66.090 bonds (distance) P-C4' energy: -66.588 flat angles C4'-P-C4' energy: -79.953 flat angles P-C4'-P energy: -52.079 tors. eta vs tors. theta energy: -88.527 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: 2, replica: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1153.446992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.446992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.994388 (E_RNA) where: Base-Base interactions energy: -789.462 where: short stacking energy: -352.937 Base-Backbone interact. energy: 1.429 local terms energy: -370.960984 where: bonds (distance) C4'-P energy: -62.537 bonds (distance) P-C4' energy: -70.913 flat angles C4'-P-C4' energy: -71.901 flat angles P-C4'-P energy: -55.490 tors. eta vs tors. theta energy: -110.119 Dist. restrs. and SS energy: 5.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1046.931902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.931902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.379520 (E_RNA) where: Base-Base interactions energy: -726.512 where: short stacking energy: -299.903 Base-Backbone interact. energy: -0.795 local terms energy: -321.072870 where: bonds (distance) C4'-P energy: -57.563 bonds (distance) P-C4' energy: -64.898 flat angles C4'-P-C4' energy: -70.202 flat angles P-C4'-P energy: -41.981 tors. eta vs tors. theta energy: -86.429 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: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -970.021827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.021827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.814985 (E_RNA) where: Base-Base interactions energy: -647.137 where: short stacking energy: -266.719 Base-Backbone interact. energy: -1.069 local terms energy: -327.608449 where: bonds (distance) C4'-P energy: -66.280 bonds (distance) P-C4' energy: -64.064 flat angles C4'-P-C4' energy: -63.590 flat angles P-C4'-P energy: -52.326 tors. eta vs tors. theta energy: -81.349 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: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -964.717265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.717265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.646938 (E_RNA) where: Base-Base interactions energy: -662.010 where: short stacking energy: -283.405 Base-Backbone interact. energy: -0.750 local terms energy: -303.887702 where: bonds (distance) C4'-P energy: -54.218 bonds (distance) P-C4' energy: -60.328 flat angles C4'-P-C4' energy: -67.502 flat angles P-C4'-P energy: -44.375 tors. eta vs tors. theta energy: -77.464 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: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -934.915517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.915517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.777836 (E_RNA) where: Base-Base interactions energy: -630.814 where: short stacking energy: -266.618 Base-Backbone interact. energy: -1.441 local terms energy: -305.522352 where: bonds (distance) C4'-P energy: -55.452 bonds (distance) P-C4' energy: -61.738 flat angles C4'-P-C4' energy: -64.723 flat angles P-C4'-P energy: -43.653 tors. eta vs tors. theta energy: -79.957 Dist. restrs. and SS energy: 2.862 (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: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -888.070970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.070970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.255799 (E_RNA) where: Base-Base interactions energy: -622.259 where: short stacking energy: -271.364 Base-Backbone interact. energy: -0.124 local terms energy: -272.872821 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -61.416 flat angles C4'-P-C4' energy: -60.797 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -77.675 Dist. restrs. and SS energy: 7.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -819.612448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.612448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.839862 (E_RNA) where: Base-Base interactions energy: -559.491 where: short stacking energy: -244.371 Base-Backbone interact. energy: -0.178 local terms energy: -264.170888 where: bonds (distance) C4'-P energy: -52.426 bonds (distance) P-C4' energy: -56.550 flat angles C4'-P-C4' energy: -54.121 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -65.171 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: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -760.573132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.573132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.261489 (E_RNA) where: Base-Base interactions energy: -504.929 where: short stacking energy: -221.461 Base-Backbone interact. energy: -1.164 local terms energy: -257.168483 where: bonds (distance) C4'-P energy: -51.316 bonds (distance) P-C4' energy: -58.721 flat angles C4'-P-C4' energy: -55.763 flat angles P-C4'-P energy: -35.696 tors. eta vs tors. theta energy: -55.672 Dist. restrs. and SS energy: 2.688 (S_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: 139 Temperature: 1.350000 Total energy: -718.866263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.866263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.923145 (E_RNA) where: Base-Base interactions energy: -482.836 where: short stacking energy: -183.890 Base-Backbone interact. energy: -2.266 local terms energy: -239.821739 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -56.506 flat angles C4'-P-C4' energy: -53.443 flat angles P-C4'-P energy: -42.593 tors. eta vs tors. theta energy: -48.365 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: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1163.368475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.368475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.813880 (E_RNA) where: Base-Base interactions energy: -792.183 where: short stacking energy: -358.219 Base-Backbone interact. energy: 0.371 local terms energy: -377.001728 where: bonds (distance) C4'-P energy: -63.829 bonds (distance) P-C4' energy: -66.955 flat angles C4'-P-C4' energy: -78.518 flat angles P-C4'-P energy: -57.487 tors. eta vs tors. theta energy: -110.212 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: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1125.985775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.985775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.509511 (E_RNA) where: Base-Base interactions energy: -800.347 where: short stacking energy: -321.970 Base-Backbone interact. energy: -1.033 local terms energy: -330.128700 where: bonds (distance) C4'-P energy: -52.299 bonds (distance) P-C4' energy: -61.077 flat angles C4'-P-C4' energy: -74.487 flat angles P-C4'-P energy: -49.192 tors. eta vs tors. theta energy: -93.074 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: 3, replica: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1068.657585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.657585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.413453 (E_RNA) where: Base-Base interactions energy: -732.530 where: short stacking energy: -310.116 Base-Backbone interact. energy: -1.039 local terms energy: -336.844072 where: bonds (distance) C4'-P energy: -59.267 bonds (distance) P-C4' energy: -67.455 flat angles C4'-P-C4' energy: -69.474 flat angles P-C4'-P energy: -52.264 tors. eta vs tors. theta energy: -88.384 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: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -949.744478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.744478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.176294 (E_RNA) where: Base-Base interactions energy: -633.555 where: short stacking energy: -284.104 Base-Backbone interact. energy: -0.475 local terms energy: -321.146952 where: bonds (distance) C4'-P energy: -66.160 bonds (distance) P-C4' energy: -51.477 flat angles C4'-P-C4' energy: -70.288 flat angles P-C4'-P energy: -52.837 tors. eta vs tors. theta energy: -80.384 Dist. restrs. and SS energy: 5.432 (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: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -982.866901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.866901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.379785 (E_RNA) where: Base-Base interactions energy: -668.329 where: short stacking energy: -273.620 Base-Backbone interact. energy: -0.648 local terms energy: -316.403150 where: bonds (distance) C4'-P energy: -53.681 bonds (distance) P-C4' energy: -64.605 flat angles C4'-P-C4' energy: -69.401 flat angles P-C4'-P energy: -52.750 tors. eta vs tors. theta energy: -75.966 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: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -915.893050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.893050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.686750 (E_RNA) where: Base-Base interactions energy: -615.453 where: short stacking energy: -261.640 Base-Backbone interact. energy: -1.389 local terms energy: -301.844360 where: bonds (distance) C4'-P energy: -54.382 bonds (distance) P-C4' energy: -51.624 flat angles C4'-P-C4' energy: -68.751 flat angles P-C4'-P energy: -46.808 tors. eta vs tors. theta energy: -80.280 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -888.714330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.714330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.728944 (E_RNA) where: Base-Base interactions energy: -633.858 where: short stacking energy: -251.155 Base-Backbone interact. energy: -0.899 local terms energy: -260.972058 where: bonds (distance) C4'-P energy: -43.571 bonds (distance) P-C4' energy: -50.836 flat angles C4'-P-C4' energy: -57.322 flat angles P-C4'-P energy: -48.007 tors. eta vs tors. theta energy: -61.236 Dist. restrs. and SS energy: 7.015 (S_DIST_RNA) chem. 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: -833.265983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.265983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.080932 (E_RNA) where: Base-Base interactions energy: -583.281 where: short stacking energy: -252.982 Base-Backbone interact. energy: -1.222 local terms energy: -249.578395 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -45.168 flat angles C4'-P-C4' energy: -53.115 flat angles P-C4'-P energy: -35.413 tors. eta vs tors. theta energy: -70.863 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -780.842343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.842343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.584096 (E_RNA) where: Base-Base interactions energy: -517.070 where: short stacking energy: -204.909 Base-Backbone interact. energy: 0.377 local terms energy: -271.891431 where: bonds (distance) C4'-P energy: -54.188 bonds (distance) P-C4' energy: -60.108 flat angles C4'-P-C4' energy: -63.042 flat angles P-C4'-P energy: -38.867 tors. eta vs tors. theta energy: -55.686 Dist. restrs. and SS energy: 7.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -757.490082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.490082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.740659 (E_RNA) where: Base-Base interactions energy: -517.436 where: short stacking energy: -218.067 Base-Backbone interact. energy: -0.696 local terms energy: -240.608747 where: bonds (distance) C4'-P energy: -47.775 bonds (distance) P-C4' energy: -60.840 flat angles C4'-P-C4' energy: -49.774 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -60.983 Dist. restrs. and SS energy: 1.251 (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: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1160.437355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.437355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.051606 (E_RNA) where: Base-Base interactions energy: -800.956 where: short stacking energy: -335.454 Base-Backbone interact. energy: 0.105 local terms energy: -364.201092 where: bonds (distance) C4'-P energy: -62.559 bonds (distance) P-C4' energy: -70.785 flat angles C4'-P-C4' energy: -71.800 flat angles P-C4'-P energy: -53.243 tors. eta vs tors. theta energy: -105.814 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: 2, replica: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1102.484183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.484183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.463418 (E_RNA) where: Base-Base interactions energy: -778.350 where: short stacking energy: -322.334 Base-Backbone interact. energy: 0.837 local terms energy: -331.950600 where: bonds (distance) C4'-P energy: -62.983 bonds (distance) P-C4' energy: -72.585 flat angles C4'-P-C4' energy: -70.082 flat angles P-C4'-P energy: -40.504 tors. eta vs tors. theta energy: -85.797 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: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1063.075509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.075509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.254245 (E_RNA) where: Base-Base interactions energy: -737.125 where: short stacking energy: -302.803 Base-Backbone interact. energy: 0.142 local terms energy: -328.271000 where: bonds (distance) C4'-P energy: -49.709 bonds (distance) P-C4' energy: -61.400 flat angles C4'-P-C4' energy: -72.233 flat angles P-C4'-P energy: -52.567 tors. eta vs tors. theta energy: -92.363 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: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1022.081504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.081504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.894444 (E_RNA) where: Base-Base interactions energy: -701.366 where: short stacking energy: -288.408 Base-Backbone interact. energy: -1.195 local terms energy: -321.333716 where: bonds (distance) C4'-P energy: -63.688 bonds (distance) P-C4' energy: -59.499 flat angles C4'-P-C4' energy: -62.338 flat angles P-C4'-P energy: -51.147 tors. eta vs tors. theta energy: -84.662 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: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -917.133685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.133685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.426712 (E_RNA) where: Base-Base interactions energy: -632.435 where: short stacking energy: -268.801 Base-Backbone interact. energy: -2.499 local terms energy: -287.492427 where: bonds (distance) C4'-P energy: -52.619 bonds (distance) P-C4' energy: -60.725 flat angles C4'-P-C4' energy: -70.387 flat angles P-C4'-P energy: -38.079 tors. eta vs tors. theta energy: -65.682 Dist. restrs. and SS energy: 5.293 (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: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -885.374763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.374763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.441541 (E_RNA) where: Base-Base interactions energy: -605.098 where: short stacking energy: -243.723 Base-Backbone interact. energy: -0.810 local terms energy: -288.533507 where: bonds (distance) C4'-P energy: -53.759 bonds (distance) P-C4' energy: -62.385 flat angles C4'-P-C4' energy: -56.322 flat angles P-C4'-P energy: -41.979 tors. eta vs tors. theta energy: -74.088 Dist. restrs. and SS energy: 9.067 (S_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: 141 Temperature: 1.200000 Total energy: -934.065450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.065450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.217859 (E_RNA) where: Base-Base interactions energy: -650.867 where: short stacking energy: -283.950 Base-Backbone interact. energy: 0.761 local terms energy: -286.112169 where: bonds (distance) C4'-P energy: -51.687 bonds (distance) P-C4' energy: -57.036 flat angles C4'-P-C4' energy: -63.629 flat angles P-C4'-P energy: -39.936 tors. eta vs tors. theta energy: -73.825 Dist. restrs. and SS energy: 2.152 (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: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -823.470817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.470817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.214531 (E_RNA) where: Base-Base interactions energy: -557.652 where: short stacking energy: -236.381 Base-Backbone interact. energy: -1.416 local terms energy: -266.146335 where: bonds (distance) C4'-P energy: -59.092 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -52.155 flat angles P-C4'-P energy: -44.720 tors. eta vs tors. theta energy: -68.515 Dist. restrs. and SS energy: 1.744 (S_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: 141 Temperature: 1.300000 Total energy: -758.402793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.402793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.237123 (E_RNA) where: Base-Base interactions energy: -517.578 where: short stacking energy: -208.383 Base-Backbone interact. energy: -1.783 local terms energy: -243.876017 where: bonds (distance) C4'-P energy: -48.491 bonds (distance) P-C4' energy: -48.558 flat angles C4'-P-C4' energy: -51.874 flat angles P-C4'-P energy: -42.148 tors. eta vs tors. theta energy: -52.806 Dist. restrs. and SS energy: 4.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -745.780029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.780029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.511434 (E_RNA) where: Base-Base interactions energy: -519.557 where: short stacking energy: -215.198 Base-Backbone interact. energy: -1.149 local terms energy: -228.805693 where: bonds (distance) C4'-P energy: -56.027 bonds (distance) P-C4' energy: -43.819 flat angles C4'-P-C4' energy: -49.625 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 3.731 (S_DIST_RNA) chem. 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: -1161.304437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.304437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.674026 (E_RNA) where: Base-Base interactions energy: -810.154 where: short stacking energy: -347.261 Base-Backbone interact. energy: -0.495 local terms energy: -357.024599 where: bonds (distance) C4'-P energy: -59.242 bonds (distance) P-C4' energy: -65.026 flat angles C4'-P-C4' energy: -78.893 flat angles P-C4'-P energy: -51.583 tors. eta vs tors. theta energy: -102.280 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: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1107.533287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.533287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.735223 (E_RNA) where: Base-Base interactions energy: -770.953 where: short stacking energy: -314.971 Base-Backbone interact. energy: -1.235 local terms energy: -342.546564 where: bonds (distance) C4'-P energy: -61.399 bonds (distance) P-C4' energy: -62.298 flat angles C4'-P-C4' energy: -70.369 flat angles P-C4'-P energy: -51.835 tors. eta vs tors. theta energy: -96.646 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: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1073.727783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.727783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.664302 (E_RNA) where: Base-Base interactions energy: -725.176 where: short stacking energy: -312.168 Base-Backbone interact. energy: -1.307 local terms energy: -349.181481 where: bonds (distance) C4'-P energy: -68.759 bonds (distance) P-C4' energy: -66.933 flat angles C4'-P-C4' energy: -69.002 flat angles P-C4'-P energy: -47.700 tors. eta vs tors. theta energy: -96.787 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1043.795556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.795556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.485815 (E_RNA) where: Base-Base interactions energy: -719.369 where: short stacking energy: -318.948 Base-Backbone interact. energy: -0.718 local terms energy: -325.398548 where: bonds (distance) C4'-P energy: -63.694 bonds (distance) P-C4' energy: -62.481 flat angles C4'-P-C4' energy: -64.418 flat angles P-C4'-P energy: -40.749 tors. eta vs tors. theta energy: -94.056 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: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -945.663393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.663393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.095306 (E_RNA) where: Base-Base interactions energy: -642.328 where: short stacking energy: -262.079 Base-Backbone interact. energy: 0.703 local terms energy: -310.470340 where: bonds (distance) C4'-P energy: -61.444 bonds (distance) P-C4' energy: -59.131 flat angles C4'-P-C4' energy: -66.173 flat angles P-C4'-P energy: -46.300 tors. eta vs tors. theta energy: -77.422 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: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -896.201405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.201405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.646653 (E_RNA) where: Base-Base interactions energy: -632.877 where: short stacking energy: -256.527 Base-Backbone interact. energy: 0.974 local terms energy: -270.743545 where: bonds (distance) C4'-P energy: -52.643 bonds (distance) P-C4' energy: -56.544 flat angles C4'-P-C4' energy: -56.723 flat angles P-C4'-P energy: -41.827 tors. eta vs tors. theta energy: -63.007 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: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -901.261449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.261449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.460847 (E_RNA) where: Base-Base interactions energy: -626.557 where: short stacking energy: -250.705 Base-Backbone interact. energy: -0.131 local terms energy: -276.773749 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -54.493 flat angles C4'-P-C4' energy: -62.482 flat angles P-C4'-P energy: -44.350 tors. eta vs tors. theta energy: -72.480 Dist. restrs. and SS energy: 2.199 (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: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -830.089393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.089393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.805320 (E_RNA) where: Base-Base interactions energy: -569.810 where: short stacking energy: -232.892 Base-Backbone interact. energy: 0.273 local terms energy: -262.269006 where: bonds (distance) C4'-P energy: -46.657 bonds (distance) P-C4' energy: -56.233 flat angles C4'-P-C4' energy: -59.675 flat angles P-C4'-P energy: -39.425 tors. eta vs tors. theta energy: -60.280 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -792.869937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.869937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.292112 (E_RNA) where: Base-Base interactions energy: -532.484 where: short stacking energy: -222.034 Base-Backbone interact. energy: -1.446 local terms energy: -261.362488 where: bonds (distance) C4'-P energy: -59.138 bonds (distance) P-C4' energy: -54.968 flat angles C4'-P-C4' energy: -53.816 flat angles P-C4'-P energy: -40.486 tors. eta vs tors. theta energy: -52.954 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: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -708.900860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.900860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.828972 (E_RNA) where: Base-Base interactions energy: -483.039 where: short stacking energy: -206.739 Base-Backbone interact. energy: 6.884 local terms energy: -235.673498 where: bonds (distance) C4'-P energy: -54.548 bonds (distance) P-C4' energy: -59.441 flat angles C4'-P-C4' energy: -50.539 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -38.828 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. 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: -1167.649583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.649583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.172082 (E_RNA) where: Base-Base interactions energy: -812.668 where: short stacking energy: -352.268 Base-Backbone interact. energy: 0.922 local terms energy: -362.426849 where: bonds (distance) C4'-P energy: -66.406 bonds (distance) P-C4' energy: -66.158 flat angles C4'-P-C4' energy: -69.602 flat angles P-C4'-P energy: -51.327 tors. eta vs tors. theta energy: -108.934 Dist. restrs. and SS energy: 6.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1082.398432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.398432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.190803 (E_RNA) where: Base-Base interactions energy: -750.932 where: short stacking energy: -310.880 Base-Backbone interact. energy: -0.755 local terms energy: -332.504135 where: bonds (distance) C4'-P energy: -63.617 bonds (distance) P-C4' energy: -69.615 flat angles C4'-P-C4' energy: -68.915 flat angles P-C4'-P energy: -39.677 tors. eta vs tors. theta energy: -90.680 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: 3, replica: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1089.034535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.034535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.416141 (E_RNA) where: Base-Base interactions energy: -769.210 where: short stacking energy: -317.261 Base-Backbone interact. energy: -0.952 local terms energy: -324.254612 where: bonds (distance) C4'-P energy: -56.557 bonds (distance) P-C4' energy: -59.204 flat angles C4'-P-C4' energy: -71.502 flat angles P-C4'-P energy: -48.337 tors. eta vs tors. theta energy: -88.654 Dist. restrs. and SS energy: 5.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1042.985362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.985362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.617103 (E_RNA) where: Base-Base interactions energy: -716.562 where: short stacking energy: -277.833 Base-Backbone interact. energy: -0.777 local terms energy: -327.278411 where: bonds (distance) C4'-P energy: -62.466 bonds (distance) P-C4' energy: -64.293 flat angles C4'-P-C4' energy: -63.852 flat angles P-C4'-P energy: -46.805 tors. eta vs tors. theta energy: -89.862 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: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -989.581173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.581173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.586172 (E_RNA) where: Base-Base interactions energy: -663.932 where: short stacking energy: -279.154 Base-Backbone interact. energy: -0.481 local terms energy: -331.173198 where: bonds (distance) C4'-P energy: -64.022 bonds (distance) P-C4' energy: -62.080 flat angles C4'-P-C4' energy: -74.226 flat angles P-C4'-P energy: -44.155 tors. eta vs tors. theta energy: -86.691 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: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -938.248350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.248350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.624266 (E_RNA) where: Base-Base interactions energy: -649.711 where: short stacking energy: -276.000 Base-Backbone interact. energy: -1.016 local terms energy: -293.897435 where: bonds (distance) C4'-P energy: -58.021 bonds (distance) P-C4' energy: -48.992 flat angles C4'-P-C4' energy: -65.305 flat angles P-C4'-P energy: -46.736 tors. eta vs tors. theta energy: -74.843 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: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -903.918004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.918004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.087588 (E_RNA) where: Base-Base interactions energy: -621.949 where: short stacking energy: -256.171 Base-Backbone interact. energy: -2.031 local terms energy: -282.107718 where: bonds (distance) C4'-P energy: -46.684 bonds (distance) P-C4' energy: -60.387 flat angles C4'-P-C4' energy: -57.808 flat angles P-C4'-P energy: -43.420 tors. eta vs tors. theta energy: -73.809 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -828.480629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.480629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.451711 (E_RNA) where: Base-Base interactions energy: -550.502 where: short stacking energy: -243.508 Base-Backbone interact. energy: -0.547 local terms energy: -279.402528 where: bonds (distance) C4'-P energy: -53.978 bonds (distance) P-C4' energy: -54.555 flat angles C4'-P-C4' energy: -62.245 flat angles P-C4'-P energy: -41.126 tors. eta vs tors. theta energy: -67.499 Dist. restrs. and SS energy: 1.971 (S_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: 143 Temperature: 1.300000 Total energy: -830.357510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.357510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.368247 (E_RNA) where: Base-Base interactions energy: -565.286 where: short stacking energy: -237.196 Base-Backbone interact. energy: -2.529 local terms energy: -263.553108 where: bonds (distance) C4'-P energy: -46.415 bonds (distance) P-C4' energy: -50.076 flat angles C4'-P-C4' energy: -57.212 flat angles P-C4'-P energy: -37.647 tors. eta vs tors. theta energy: -72.203 Dist. restrs. and SS energy: 1.011 (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: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -655.207879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.207879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.018638 (E_RNA) where: Base-Base interactions energy: -447.443 where: short stacking energy: -189.446 Base-Backbone interact. energy: -0.596 local terms energy: -213.979886 where: bonds (distance) C4'-P energy: -48.986 bonds (distance) P-C4' energy: -50.634 flat angles C4'-P-C4' energy: -48.729 flat angles P-C4'-P energy: -30.846 tors. eta vs tors. theta energy: -34.784 Dist. restrs. and SS energy: 6.811 (S_DIST_RNA) chem. 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: -1162.801583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.801583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.000383 (E_RNA) where: Base-Base interactions energy: -794.986 where: short stacking energy: -348.277 Base-Backbone interact. energy: -1.384 local terms energy: -372.629710 where: bonds (distance) C4'-P energy: -65.983 bonds (distance) P-C4' energy: -58.889 flat angles C4'-P-C4' energy: -84.396 flat angles P-C4'-P energy: -56.458 tors. eta vs tors. theta energy: -106.903 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: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1102.608610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.608610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.477504 (E_RNA) where: Base-Base interactions energy: -773.064 where: short stacking energy: -331.506 Base-Backbone interact. energy: -0.400 local terms energy: -331.012617 where: bonds (distance) C4'-P energy: -59.151 bonds (distance) P-C4' energy: -59.143 flat angles C4'-P-C4' energy: -71.580 flat angles P-C4'-P energy: -46.085 tors. eta vs tors. theta energy: -95.055 Dist. restrs. and SS energy: 1.869 (S_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: -1096.365373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.365373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.559617 (E_RNA) where: Base-Base interactions energy: -768.418 where: short stacking energy: -307.812 Base-Backbone interact. energy: -1.673 local terms energy: -332.468447 where: bonds (distance) C4'-P energy: -58.894 bonds (distance) P-C4' energy: -65.244 flat angles C4'-P-C4' energy: -71.098 flat angles P-C4'-P energy: -51.040 tors. eta vs tors. theta energy: -86.193 Dist. restrs. and SS energy: 6.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1046.855759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.855759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.900809 (E_RNA) where: Base-Base interactions energy: -729.502 where: short stacking energy: -314.080 Base-Backbone interact. energy: -0.878 local terms energy: -318.520353 where: bonds (distance) C4'-P energy: -54.085 bonds (distance) P-C4' energy: -60.326 flat angles C4'-P-C4' energy: -70.229 flat angles P-C4'-P energy: -40.666 tors. eta vs tors. theta energy: -93.215 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -943.859200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.859200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.228191 (E_RNA) where: Base-Base interactions energy: -666.241 where: short stacking energy: -279.802 Base-Backbone interact. energy: -0.010 local terms energy: -284.977532 where: bonds (distance) C4'-P energy: -56.011 bonds (distance) P-C4' energy: -50.768 flat angles C4'-P-C4' energy: -71.204 flat angles P-C4'-P energy: -35.968 tors. eta vs tors. theta energy: -71.027 Dist. restrs. and SS energy: 7.369 (S_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: 144 Temperature: 1.150000 Total energy: -911.902948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.902948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.647924 (E_RNA) where: Base-Base interactions energy: -625.145 where: short stacking energy: -245.705 Base-Backbone interact. energy: -0.434 local terms energy: -293.068695 where: bonds (distance) C4'-P energy: -58.825 bonds (distance) P-C4' energy: -57.412 flat angles C4'-P-C4' energy: -59.358 flat angles P-C4'-P energy: -41.246 tors. eta vs tors. theta energy: -76.227 Dist. restrs. and SS energy: 6.745 (S_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: 144 Temperature: 1.200000 Total energy: -929.788505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.788505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.594173 (E_RNA) where: Base-Base interactions energy: -637.748 where: short stacking energy: -247.764 Base-Backbone interact. energy: 1.426 local terms energy: -295.272372 where: bonds (distance) C4'-P energy: -56.858 bonds (distance) P-C4' energy: -53.982 flat angles C4'-P-C4' energy: -65.389 flat angles P-C4'-P energy: -43.975 tors. eta vs tors. theta energy: -75.068 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -821.310879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.310879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.571266 (E_RNA) where: Base-Base interactions energy: -555.293 where: short stacking energy: -232.597 Base-Backbone interact. energy: -0.995 local terms energy: -266.283278 where: bonds (distance) C4'-P energy: -46.996 bonds (distance) P-C4' energy: -48.891 flat angles C4'-P-C4' energy: -66.312 flat angles P-C4'-P energy: -34.047 tors. eta vs tors. theta energy: -70.038 Dist. restrs. and SS energy: 1.260 (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: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -826.875173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.875173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.509905 (E_RNA) where: Base-Base interactions energy: -562.732 where: short stacking energy: -239.085 Base-Backbone interact. energy: -0.876 local terms energy: -263.902086 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -54.701 flat angles C4'-P-C4' energy: -60.774 flat angles P-C4'-P energy: -39.230 tors. eta vs tors. theta energy: -65.133 Dist. restrs. and SS energy: 0.635 (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: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -666.839238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.839238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.550142 (E_RNA) where: Base-Base interactions energy: -463.365 where: short stacking energy: -196.674 Base-Backbone interact. energy: 1.367 local terms energy: -212.551301 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -55.126 flat angles C4'-P-C4' energy: -45.462 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 7.711 (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: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1167.312791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.312791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.485032 (E_RNA) where: Base-Base interactions energy: -808.848 where: short stacking energy: -353.597 Base-Backbone interact. energy: -0.530 local terms energy: -364.107568 where: bonds (distance) C4'-P energy: -62.661 bonds (distance) P-C4' energy: -64.228 flat angles C4'-P-C4' energy: -78.935 flat angles P-C4'-P energy: -54.857 tors. eta vs tors. theta energy: -103.427 Dist. restrs. and SS energy: 6.172 (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: 145 Temperature: 0.950000 Total energy: -1106.978127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.978127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.433930 (E_RNA) where: Base-Base interactions energy: -776.428 where: short stacking energy: -300.885 Base-Backbone interact. energy: -2.318 local terms energy: -334.688864 where: bonds (distance) C4'-P energy: -62.685 bonds (distance) P-C4' energy: -60.554 flat angles C4'-P-C4' energy: -67.098 flat angles P-C4'-P energy: -56.305 tors. eta vs tors. theta energy: -88.047 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: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1079.110674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.110674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.957226 (E_RNA) where: Base-Base interactions energy: -738.084 where: short stacking energy: -303.554 Base-Backbone interact. energy: 0.198 local terms energy: -343.070977 where: bonds (distance) C4'-P energy: -58.802 bonds (distance) P-C4' energy: -67.632 flat angles C4'-P-C4' energy: -75.915 flat angles P-C4'-P energy: -50.954 tors. eta vs tors. theta energy: -89.767 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: 4, replica: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1048.092225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.092225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.736165 (E_RNA) where: Base-Base interactions energy: -712.076 where: short stacking energy: -308.192 Base-Backbone interact. energy: -1.667 local terms energy: -335.992895 where: bonds (distance) C4'-P energy: -63.285 bonds (distance) P-C4' energy: -66.275 flat angles C4'-P-C4' energy: -68.163 flat angles P-C4'-P energy: -44.766 tors. eta vs tors. theta energy: -93.504 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: 5, replica: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -956.485084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.485084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.724626 (E_RNA) where: Base-Base interactions energy: -680.288 where: short stacking energy: -270.558 Base-Backbone interact. energy: -1.329 local terms energy: -281.107833 where: bonds (distance) C4'-P energy: -65.366 bonds (distance) P-C4' energy: -58.538 flat angles C4'-P-C4' energy: -59.120 flat angles P-C4'-P energy: -35.842 tors. eta vs tors. theta energy: -62.242 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: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -949.751128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.751128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.568247 (E_RNA) where: Base-Base interactions energy: -649.260 where: short stacking energy: -287.167 Base-Backbone interact. energy: -1.192 local terms energy: -301.116000 where: bonds (distance) C4'-P energy: -57.665 bonds (distance) P-C4' energy: -57.013 flat angles C4'-P-C4' energy: -61.271 flat angles P-C4'-P energy: -46.877 tors. eta vs tors. theta energy: -78.291 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: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -917.279976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.279976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.369647 (E_RNA) where: Base-Base interactions energy: -640.314 where: short stacking energy: -286.212 Base-Backbone interact. energy: 0.296 local terms energy: -283.351650 where: bonds (distance) C4'-P energy: -56.908 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -64.347 flat angles P-C4'-P energy: -35.876 tors. eta vs tors. theta energy: -78.954 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: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -822.802344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.802344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.373327 (E_RNA) where: Base-Base interactions energy: -556.880 where: short stacking energy: -233.099 Base-Backbone interact. energy: -1.448 local terms energy: -265.044702 where: bonds (distance) C4'-P energy: -58.614 bonds (distance) P-C4' energy: -50.172 flat angles C4'-P-C4' energy: -49.871 flat angles P-C4'-P energy: -38.729 tors. eta vs tors. theta energy: -67.659 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: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -776.839823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.839823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.815307 (E_RNA) where: Base-Base interactions energy: -519.445 where: short stacking energy: -214.305 Base-Backbone interact. energy: 0.739 local terms energy: -260.109528 where: bonds (distance) C4'-P energy: -49.301 bonds (distance) P-C4' energy: -50.662 flat angles C4'-P-C4' energy: -58.284 flat angles P-C4'-P energy: -39.243 tors. eta vs tors. theta energy: -62.619 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: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -660.039523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.039523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.876291 (E_RNA) where: Base-Base interactions energy: -438.395 where: short stacking energy: -181.028 Base-Backbone interact. energy: 3.696 local terms energy: -232.177157 where: bonds (distance) C4'-P energy: -48.798 bonds (distance) P-C4' energy: -55.057 flat angles C4'-P-C4' energy: -63.152 flat angles P-C4'-P energy: -37.403 tors. eta vs tors. theta energy: -27.766 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: 1, replica: 10 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1127.165860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.165860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.454683 (E_RNA) where: Base-Base interactions energy: -784.723 where: short stacking energy: -326.315 Base-Backbone interact. energy: 0.006 local terms energy: -347.737325 where: bonds (distance) C4'-P energy: -57.720 bonds (distance) P-C4' energy: -59.495 flat angles C4'-P-C4' energy: -72.711 flat angles P-C4'-P energy: -57.385 tors. eta vs tors. theta energy: -100.426 Dist. restrs. and SS energy: 5.289 (S_DIST_RNA) chem. 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: -1144.236958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.236958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.882486 (E_RNA) where: Base-Base interactions energy: -775.885 where: short stacking energy: -335.680 Base-Backbone interact. energy: 0.079 local terms energy: -374.076075 where: bonds (distance) C4'-P energy: -72.415 bonds (distance) P-C4' energy: -64.527 flat angles C4'-P-C4' energy: -72.757 flat angles P-C4'-P energy: -56.126 tors. eta vs tors. theta energy: -108.252 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: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1081.703743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.703743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.414658 (E_RNA) where: Base-Base interactions energy: -738.447 where: short stacking energy: -309.255 Base-Backbone interact. energy: -1.229 local terms energy: -343.738388 where: bonds (distance) C4'-P energy: -59.542 bonds (distance) P-C4' energy: -70.040 flat angles C4'-P-C4' energy: -68.803 flat angles P-C4'-P energy: -44.791 tors. eta vs tors. theta energy: -100.563 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: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1047.516646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.516646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.916158 (E_RNA) where: Base-Base interactions energy: -713.913 where: short stacking energy: -293.889 Base-Backbone interact. energy: -0.451 local terms energy: -335.551453 where: bonds (distance) C4'-P energy: -66.120 bonds (distance) P-C4' energy: -66.137 flat angles C4'-P-C4' energy: -64.615 flat angles P-C4'-P energy: -46.809 tors. eta vs tors. theta energy: -91.871 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: 5, replica: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -968.986581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.986581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.189780 (E_RNA) where: Base-Base interactions energy: -671.359 where: short stacking energy: -283.845 Base-Backbone interact. energy: -1.882 local terms energy: -301.948994 where: bonds (distance) C4'-P energy: -47.338 bonds (distance) P-C4' energy: -69.930 flat angles C4'-P-C4' energy: -66.980 flat angles P-C4'-P energy: -39.896 tors. eta vs tors. theta energy: -77.806 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: 6, replica: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -968.014922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.014922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.084988 (E_RNA) where: Base-Base interactions energy: -678.858 where: short stacking energy: -278.551 Base-Backbone interact. energy: 2.114 local terms energy: -293.340744 where: bonds (distance) C4'-P energy: -56.561 bonds (distance) P-C4' energy: -53.972 flat angles C4'-P-C4' energy: -67.767 flat angles P-C4'-P energy: -46.496 tors. eta vs tors. theta energy: -68.546 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: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -923.762583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.762583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.286231 (E_RNA) where: Base-Base interactions energy: -640.300 where: short stacking energy: -282.463 Base-Backbone interact. energy: 0.327 local terms energy: -291.312911 where: bonds (distance) C4'-P energy: -50.004 bonds (distance) P-C4' energy: -50.258 flat angles C4'-P-C4' energy: -62.151 flat angles P-C4'-P energy: -45.388 tors. eta vs tors. theta energy: -83.511 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: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -810.242388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.242388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.230125 (E_RNA) where: Base-Base interactions energy: -544.182 where: short stacking energy: -219.619 Base-Backbone interact. energy: 0.056 local terms energy: -267.104105 where: bonds (distance) C4'-P energy: -54.284 bonds (distance) P-C4' energy: -54.668 flat angles C4'-P-C4' energy: -59.493 flat angles P-C4'-P energy: -32.812 tors. eta vs tors. theta energy: -65.847 Dist. restrs. and SS energy: 0.988 (S_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: 146 Temperature: 1.300000 Total energy: -756.142655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.142655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.566004 (E_RNA) where: Base-Base interactions energy: -514.888 where: short stacking energy: -219.357 Base-Backbone interact. energy: 0.953 local terms energy: -243.631406 where: bonds (distance) C4'-P energy: -50.003 bonds (distance) P-C4' energy: -63.309 flat angles C4'-P-C4' energy: -44.704 flat angles P-C4'-P energy: -33.486 tors. eta vs tors. theta energy: -52.129 Dist. restrs. and SS energy: 1.423 (S_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: -702.906630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.906630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.133603 (E_RNA) where: Base-Base interactions energy: -477.405 where: short stacking energy: -205.858 Base-Backbone interact. energy: -1.346 local terms energy: -227.381723 where: bonds (distance) C4'-P energy: -44.894 bonds (distance) P-C4' energy: -49.982 flat angles C4'-P-C4' energy: -53.168 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -46.799 Dist. restrs. and SS energy: 3.227 (S_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: -1128.486481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.486481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.799585 (E_RNA) where: Base-Base interactions energy: -772.994 where: short stacking energy: -321.316 Base-Backbone interact. energy: -1.926 local terms energy: -358.878771 where: bonds (distance) C4'-P energy: -65.756 bonds (distance) P-C4' energy: -73.561 flat angles C4'-P-C4' energy: -80.047 flat angles P-C4'-P energy: -48.089 tors. eta vs tors. theta energy: -91.425 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: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1134.977579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.977579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.202209 (E_RNA) where: Base-Base interactions energy: -780.057 where: short stacking energy: -332.820 Base-Backbone interact. energy: -0.432 local terms energy: -360.713577 where: bonds (distance) C4'-P energy: -63.333 bonds (distance) P-C4' energy: -65.759 flat angles C4'-P-C4' energy: -75.784 flat angles P-C4'-P energy: -48.076 tors. eta vs tors. theta energy: -107.762 Dist. restrs. and SS energy: 6.225 (S_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: 147 Temperature: 1.000000 Total energy: -1081.385439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.385439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.227229 (E_RNA) where: Base-Base interactions energy: -743.917 where: short stacking energy: -328.470 Base-Backbone interact. energy: -0.942 local terms energy: -338.368430 where: bonds (distance) C4'-P energy: -60.535 bonds (distance) P-C4' energy: -61.209 flat angles C4'-P-C4' energy: -63.307 flat angles P-C4'-P energy: -51.733 tors. eta vs tors. theta energy: -101.585 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: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1047.050647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.050647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.570492 (E_RNA) where: Base-Base interactions energy: -709.650 where: short stacking energy: -297.887 Base-Backbone interact. energy: -0.507 local terms energy: -338.413855 where: bonds (distance) C4'-P energy: -65.633 bonds (distance) P-C4' energy: -61.819 flat angles C4'-P-C4' energy: -66.114 flat angles P-C4'-P energy: -52.166 tors. eta vs tors. theta energy: -92.682 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -939.215320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.215320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.136985 (E_RNA) where: Base-Base interactions energy: -650.268 where: short stacking energy: -259.287 Base-Backbone interact. energy: -0.627 local terms energy: -294.241482 where: bonds (distance) C4'-P energy: -61.389 bonds (distance) P-C4' energy: -67.511 flat angles C4'-P-C4' energy: -62.809 flat angles P-C4'-P energy: -33.399 tors. eta vs tors. theta energy: -69.133 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: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -937.715161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.715161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.684995 (E_RNA) where: Base-Base interactions energy: -652.407 where: short stacking energy: -263.046 Base-Backbone interact. energy: 0.515 local terms energy: -287.792623 where: bonds (distance) C4'-P energy: -53.573 bonds (distance) P-C4' energy: -62.813 flat angles C4'-P-C4' energy: -70.126 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -67.511 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: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -891.845683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.845683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.270415 (E_RNA) where: Base-Base interactions energy: -612.347 where: short stacking energy: -250.897 Base-Backbone interact. energy: -0.079 local terms energy: -285.844929 where: bonds (distance) C4'-P energy: -53.119 bonds (distance) P-C4' energy: -51.846 flat angles C4'-P-C4' energy: -67.353 flat angles P-C4'-P energy: -46.222 tors. eta vs tors. theta energy: -67.306 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: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -821.000207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.000207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.076240 (E_RNA) where: Base-Base interactions energy: -552.932 where: short stacking energy: -213.788 Base-Backbone interact. energy: -0.893 local terms energy: -268.251868 where: bonds (distance) C4'-P energy: -50.084 bonds (distance) P-C4' energy: -58.113 flat angles C4'-P-C4' energy: -57.885 flat angles P-C4'-P energy: -45.155 tors. eta vs tors. theta energy: -57.015 Dist. restrs. and SS energy: 1.076 (S_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: 147 Temperature: 1.300000 Total energy: -736.257032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.257032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.819156 (E_RNA) where: Base-Base interactions energy: -499.267 where: short stacking energy: -217.025 Base-Backbone interact. energy: -0.761 local terms energy: -244.791428 where: bonds (distance) C4'-P energy: -60.700 bonds (distance) P-C4' energy: -51.397 flat angles C4'-P-C4' energy: -51.317 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -54.398 Dist. restrs. and SS energy: 8.562 (S_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: -703.303779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.303779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.063850 (E_RNA) where: Base-Base interactions energy: -482.871 where: short stacking energy: -194.432 Base-Backbone interact. energy: -0.458 local terms energy: -220.734432 where: bonds (distance) C4'-P energy: -45.734 bonds (distance) P-C4' energy: -55.121 flat angles C4'-P-C4' energy: -53.507 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -39.346 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: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1166.198342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.198342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.465058 (E_RNA) where: Base-Base interactions energy: -814.366 where: short stacking energy: -346.098 Base-Backbone interact. energy: -1.211 local terms energy: -356.889003 where: bonds (distance) C4'-P energy: -60.628 bonds (distance) P-C4' energy: -71.975 flat angles C4'-P-C4' energy: -70.812 flat angles P-C4'-P energy: -49.538 tors. eta vs tors. theta energy: -103.935 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: 2, replica: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1114.271396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.271396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.946311 (E_RNA) where: Base-Base interactions energy: -773.121 where: short stacking energy: -323.721 Base-Backbone interact. energy: -0.795 local terms energy: -347.030111 where: bonds (distance) C4'-P energy: -65.303 bonds (distance) P-C4' energy: -63.416 flat angles C4'-P-C4' energy: -77.547 flat angles P-C4'-P energy: -54.282 tors. eta vs tors. theta energy: -86.482 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: 148 Temperature: 1.000000 Total energy: -1091.069525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.069525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.929726 (E_RNA) where: Base-Base interactions energy: -743.357 where: short stacking energy: -305.060 Base-Backbone interact. energy: -1.606 local terms energy: -347.967400 where: bonds (distance) C4'-P energy: -61.580 bonds (distance) P-C4' energy: -69.667 flat angles C4'-P-C4' energy: -69.272 flat angles P-C4'-P energy: -45.706 tors. eta vs tors. theta energy: -101.743 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: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1046.522945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.522945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.990041 (E_RNA) where: Base-Base interactions energy: -719.335 where: short stacking energy: -311.286 Base-Backbone interact. energy: 1.707 local terms energy: -330.362621 where: bonds (distance) C4'-P energy: -63.307 bonds (distance) P-C4' energy: -62.263 flat angles C4'-P-C4' energy: -70.423 flat angles P-C4'-P energy: -44.560 tors. eta vs tors. theta energy: -89.811 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: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -937.148947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.148947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.601727 (E_RNA) where: Base-Base interactions energy: -650.450 where: short stacking energy: -281.753 Base-Backbone interact. energy: 0.089 local terms energy: -293.240375 where: bonds (distance) C4'-P energy: -48.540 bonds (distance) P-C4' energy: -59.464 flat angles C4'-P-C4' energy: -56.179 flat angles P-C4'-P energy: -50.104 tors. eta vs tors. theta energy: -78.953 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: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -915.081711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.081711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.422672 (E_RNA) where: Base-Base interactions energy: -619.156 where: short stacking energy: -252.528 Base-Backbone interact. energy: -0.481 local terms energy: -297.786030 where: bonds (distance) C4'-P energy: -60.091 bonds (distance) P-C4' energy: -62.301 flat angles C4'-P-C4' energy: -62.041 flat angles P-C4'-P energy: -46.888 tors. eta vs tors. theta energy: -66.465 Dist. restrs. and SS energy: 2.341 (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: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -854.392428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.392428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.203665 (E_RNA) where: Base-Base interactions energy: -594.157 where: short stacking energy: -257.860 Base-Backbone interact. energy: -1.597 local terms energy: -263.449914 where: bonds (distance) C4'-P energy: -50.367 bonds (distance) P-C4' energy: -55.039 flat angles C4'-P-C4' energy: -60.205 flat angles P-C4'-P energy: -37.703 tors. eta vs tors. theta energy: -60.136 Dist. restrs. and SS energy: 4.811 (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: 148 Temperature: 1.250000 Total energy: -863.052855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.052855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.185969 (E_RNA) where: Base-Base interactions energy: -599.980 where: short stacking energy: -257.390 Base-Backbone interact. energy: -0.699 local terms energy: -262.507016 where: bonds (distance) C4'-P energy: -54.787 bonds (distance) P-C4' energy: -47.343 flat angles C4'-P-C4' energy: -55.548 flat angles P-C4'-P energy: -38.976 tors. eta vs tors. theta energy: -65.853 Dist. restrs. and SS energy: 0.133 (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: 148 Temperature: 1.300000 Total energy: -720.693575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.693575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.104778 (E_RNA) where: Base-Base interactions energy: -504.558 where: short stacking energy: -189.612 Base-Backbone interact. energy: 0.635 local terms energy: -221.181408 where: bonds (distance) C4'-P energy: -49.139 bonds (distance) P-C4' energy: -49.150 flat angles C4'-P-C4' energy: -60.565 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -41.844 Dist. restrs. and SS energy: 4.411 (S_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: 148 Temperature: 1.350000 Total energy: -742.980716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.980716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.651398 (E_RNA) where: Base-Base interactions energy: -488.365 where: short stacking energy: -205.197 Base-Backbone interact. energy: -0.954 local terms energy: -254.332129 where: bonds (distance) C4'-P energy: -56.741 bonds (distance) P-C4' energy: -63.878 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -53.843 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: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1163.183967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.183967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.646973 (E_RNA) where: Base-Base interactions energy: -809.850 where: short stacking energy: -345.882 Base-Backbone interact. energy: -1.039 local terms energy: -358.758221 where: bonds (distance) C4'-P energy: -63.816 bonds (distance) P-C4' energy: -58.251 flat angles C4'-P-C4' energy: -76.196 flat angles P-C4'-P energy: -55.637 tors. eta vs tors. theta energy: -104.859 Dist. restrs. and SS energy: 6.463 (S_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: 149 Temperature: 0.950000 Total energy: -1113.285689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.285689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.636940 (E_RNA) where: Base-Base interactions energy: -781.378 where: short stacking energy: -315.049 Base-Backbone interact. energy: -0.688 local terms energy: -336.571458 where: bonds (distance) C4'-P energy: -56.126 bonds (distance) P-C4' energy: -62.400 flat angles C4'-P-C4' energy: -75.479 flat angles P-C4'-P energy: -55.573 tors. eta vs tors. theta energy: -86.993 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: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1065.124911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.124911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.227038 (E_RNA) where: Base-Base interactions energy: -753.369 where: short stacking energy: -297.160 Base-Backbone interact. energy: -0.891 local terms energy: -312.967597 where: bonds (distance) C4'-P energy: -58.201 bonds (distance) P-C4' energy: -58.927 flat angles C4'-P-C4' energy: -72.054 flat angles P-C4'-P energy: -34.100 tors. eta vs tors. theta energy: -89.685 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1004.238853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.238853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.593305 (E_RNA) where: Base-Base interactions energy: -714.410 where: short stacking energy: -288.337 Base-Backbone interact. energy: 0.273 local terms energy: -291.455631 where: bonds (distance) C4'-P energy: -55.029 bonds (distance) P-C4' energy: -50.742 flat angles C4'-P-C4' energy: -60.928 flat angles P-C4'-P energy: -42.527 tors. eta vs tors. theta energy: -82.230 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -945.072605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.072605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.874960 (E_RNA) where: Base-Base interactions energy: -656.339 where: short stacking energy: -288.453 Base-Backbone interact. energy: 0.602 local terms energy: -295.138172 where: bonds (distance) C4'-P energy: -53.378 bonds (distance) P-C4' energy: -58.902 flat angles C4'-P-C4' energy: -58.749 flat angles P-C4'-P energy: -37.635 tors. eta vs tors. theta energy: -86.475 Dist. restrs. and SS energy: 5.802 (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: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -939.268750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.268750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.625515 (E_RNA) where: Base-Base interactions energy: -646.194 where: short stacking energy: -258.176 Base-Backbone interact. energy: 1.713 local terms energy: -296.145324 where: bonds (distance) C4'-P energy: -62.279 bonds (distance) P-C4' energy: -63.595 flat angles C4'-P-C4' energy: -57.366 flat angles P-C4'-P energy: -36.604 tors. eta vs tors. theta energy: -76.302 Dist. restrs. and SS energy: 1.357 (S_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: 149 Temperature: 1.200000 Total energy: -892.370775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.370775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.604196 (E_RNA) where: Base-Base interactions energy: -608.249 where: short stacking energy: -249.307 Base-Backbone interact. energy: -0.551 local terms energy: -289.804658 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -67.263 flat angles C4'-P-C4' energy: -59.358 flat angles P-C4'-P energy: -41.134 tors. eta vs tors. theta energy: -76.029 Dist. restrs. and SS energy: 6.233 (S_DIST_RNA) chem. 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: -841.562132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.562132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.990428 (E_RNA) where: Base-Base interactions energy: -572.501 where: short stacking energy: -241.115 Base-Backbone interact. energy: -0.354 local terms energy: -269.135253 where: bonds (distance) C4'-P energy: -64.009 bonds (distance) P-C4' energy: -45.036 flat angles C4'-P-C4' energy: -60.446 flat angles P-C4'-P energy: -39.840 tors. eta vs tors. theta energy: -59.804 Dist. restrs. and SS energy: 0.428 (S_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: -744.278050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.278050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.082233 (E_RNA) where: Base-Base interactions energy: -510.812 where: short stacking energy: -190.667 Base-Backbone interact. energy: 0.707 local terms energy: -236.976589 where: bonds (distance) C4'-P energy: -51.515 bonds (distance) P-C4' energy: -48.957 flat angles C4'-P-C4' energy: -56.729 flat angles P-C4'-P energy: -38.605 tors. eta vs tors. theta energy: -41.171 Dist. restrs. and SS energy: 2.804 (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: 149 Temperature: 1.350000 Total energy: -785.816170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.816170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.699375 (E_RNA) where: Base-Base interactions energy: -548.652 where: short stacking energy: -244.099 Base-Backbone interact. energy: -0.790 local terms energy: -238.257444 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -59.116 flat angles C4'-P-C4' energy: -58.485 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -57.152 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: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1172.295465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.295465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.106401 (E_RNA) where: Base-Base interactions energy: -813.677 where: short stacking energy: -347.113 Base-Backbone interact. energy: 2.473 local terms energy: -367.903340 where: bonds (distance) C4'-P energy: -63.145 bonds (distance) P-C4' energy: -69.503 flat angles C4'-P-C4' energy: -79.840 flat angles P-C4'-P energy: -48.729 tors. eta vs tors. theta energy: -106.685 Dist. restrs. and SS energy: 6.811 (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: 150 Temperature: 0.950000 Total energy: -1096.927122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.927122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.551283 (E_RNA) where: Base-Base interactions energy: -769.651 where: short stacking energy: -307.885 Base-Backbone interact. energy: -1.113 local terms energy: -332.787311 where: bonds (distance) C4'-P energy: -59.120 bonds (distance) P-C4' energy: -61.548 flat angles C4'-P-C4' energy: -70.058 flat angles P-C4'-P energy: -51.665 tors. eta vs tors. theta energy: -90.397 Dist. restrs. and SS energy: 6.624 (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: 150 Temperature: 1.000000 Total energy: -1084.575394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.575394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.862996 (E_RNA) where: Base-Base interactions energy: -747.947 where: short stacking energy: -314.800 Base-Backbone interact. energy: -0.393 local terms energy: -338.522266 where: bonds (distance) C4'-P energy: -70.189 bonds (distance) P-C4' energy: -57.979 flat angles C4'-P-C4' energy: -72.125 flat angles P-C4'-P energy: -48.725 tors. eta vs tors. theta energy: -89.504 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1024.534944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.534944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.807743 (E_RNA) where: Base-Base interactions energy: -703.795 where: short stacking energy: -289.947 Base-Backbone interact. energy: -1.930 local terms energy: -321.083329 where: bonds (distance) C4'-P energy: -59.675 bonds (distance) P-C4' energy: -62.071 flat angles C4'-P-C4' energy: -76.444 flat angles P-C4'-P energy: -41.648 tors. eta vs tors. theta energy: -81.245 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: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -936.097994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.097994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.445392 (E_RNA) where: Base-Base interactions energy: -638.790 where: short stacking energy: -270.068 Base-Backbone interact. energy: -1.399 local terms energy: -303.256277 where: bonds (distance) C4'-P energy: -55.922 bonds (distance) P-C4' energy: -62.267 flat angles C4'-P-C4' energy: -66.069 flat angles P-C4'-P energy: -42.271 tors. eta vs tors. theta energy: -76.727 Dist. restrs. and SS energy: 7.347 (S_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: 150 Temperature: 1.150000 Total energy: -900.035790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.035790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.685596 (E_RNA) where: Base-Base interactions energy: -602.800 where: short stacking energy: -239.480 Base-Backbone interact. energy: -2.698 local terms energy: -296.187600 where: bonds (distance) C4'-P energy: -62.546 bonds (distance) P-C4' energy: -65.347 flat angles C4'-P-C4' energy: -65.092 flat angles P-C4'-P energy: -42.026 tors. eta vs tors. theta energy: -61.178 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: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -885.054163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.054163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.497621 (E_RNA) where: Base-Base interactions energy: -618.862 where: short stacking energy: -268.262 Base-Backbone interact. energy: 0.726 local terms energy: -274.361578 where: bonds (distance) C4'-P energy: -57.833 bonds (distance) P-C4' energy: -52.284 flat angles C4'-P-C4' energy: -56.365 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: -76.346 Dist. restrs. and SS energy: 7.443 (S_DIST_RNA) chem. 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: -833.077459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.077459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.830386 (E_RNA) where: Base-Base interactions energy: -544.904 where: short stacking energy: -213.988 Base-Backbone interact. energy: -3.007 local terms energy: -285.919177 where: bonds (distance) C4'-P energy: -57.920 bonds (distance) P-C4' energy: -50.592 flat angles C4'-P-C4' energy: -70.133 flat angles P-C4'-P energy: -40.557 tors. eta vs tors. theta energy: -66.717 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: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -787.229761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.229761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.674383 (E_RNA) where: Base-Base interactions energy: -532.112 where: short stacking energy: -195.074 Base-Backbone interact. energy: 2.324 local terms energy: -259.886414 where: bonds (distance) C4'-P energy: -58.523 bonds (distance) P-C4' energy: -52.747 flat angles C4'-P-C4' energy: -57.118 flat angles P-C4'-P energy: -41.962 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 2.445 (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: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -722.455211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.455211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.147294 (E_RNA) where: Base-Base interactions energy: -503.472 where: short stacking energy: -194.174 Base-Backbone interact. energy: -0.263 local terms energy: -221.412776 where: bonds (distance) C4'-P energy: -53.366 bonds (distance) P-C4' energy: -50.141 flat angles C4'-P-C4' energy: -47.676 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -44.150 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1171.167247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.167247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.344844 (E_RNA) where: Base-Base interactions energy: -815.491 where: short stacking energy: -346.590 Base-Backbone interact. energy: 0.785 local terms energy: -361.638360 where: bonds (distance) C4'-P energy: -67.390 bonds (distance) P-C4' energy: -64.495 flat angles C4'-P-C4' energy: -71.583 flat angles P-C4'-P energy: -55.138 tors. eta vs tors. theta energy: -103.033 Dist. restrs. and SS energy: 5.178 (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: 151 Temperature: 0.950000 Total energy: -1093.236349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.236349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.368627 (E_RNA) where: Base-Base interactions energy: -749.639 where: short stacking energy: -315.582 Base-Backbone interact. energy: -0.764 local terms energy: -344.965937 where: bonds (distance) C4'-P energy: -61.403 bonds (distance) P-C4' energy: -55.231 flat angles C4'-P-C4' energy: -76.157 flat angles P-C4'-P energy: -51.224 tors. eta vs tors. theta energy: -100.951 Dist. restrs. and SS energy: 2.132 (S_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: 151 Temperature: 1.000000 Total energy: -1091.340478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.340478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.229574 (E_RNA) where: Base-Base interactions energy: -750.555 where: short stacking energy: -308.588 Base-Backbone interact. energy: -0.882 local terms energy: -346.792389 where: bonds (distance) C4'-P energy: -64.080 bonds (distance) P-C4' energy: -64.482 flat angles C4'-P-C4' energy: -70.068 flat angles P-C4'-P energy: -53.099 tors. eta vs tors. theta energy: -95.063 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: 4, replica: 9 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1011.757880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.757880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.718319 (E_RNA) where: Base-Base interactions energy: -699.936 where: short stacking energy: -292.788 Base-Backbone interact. energy: -0.210 local terms energy: -313.571873 where: bonds (distance) C4'-P energy: -58.488 bonds (distance) P-C4' energy: -65.413 flat angles C4'-P-C4' energy: -67.315 flat angles P-C4'-P energy: -49.633 tors. eta vs tors. theta energy: -72.722 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: 5, replica: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -940.996136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.996136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.055111 (E_RNA) where: Base-Base interactions energy: -653.891 where: short stacking energy: -279.242 Base-Backbone interact. energy: -0.704 local terms energy: -293.460061 where: bonds (distance) C4'-P energy: -59.640 bonds (distance) P-C4' energy: -54.546 flat angles C4'-P-C4' energy: -60.812 flat angles P-C4'-P energy: -37.255 tors. eta vs tors. theta energy: -81.207 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: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -920.862851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.862851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.359666 (E_RNA) where: Base-Base interactions energy: -657.324 where: short stacking energy: -280.019 Base-Backbone interact. energy: 0.565 local terms energy: -270.600345 where: bonds (distance) C4'-P energy: -50.796 bonds (distance) P-C4' energy: -47.049 flat angles C4'-P-C4' energy: -63.782 flat angles P-C4'-P energy: -39.890 tors. eta vs tors. theta energy: -69.083 Dist. restrs. and SS energy: 6.497 (S_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: 151 Temperature: 1.200000 Total energy: -904.466632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.466632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.544849 (E_RNA) where: Base-Base interactions energy: -622.527 where: short stacking energy: -261.773 Base-Backbone interact. energy: -0.454 local terms energy: -283.564027 where: bonds (distance) C4'-P energy: -58.446 bonds (distance) P-C4' energy: -55.518 flat angles C4'-P-C4' energy: -65.672 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -70.835 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: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -820.607964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.607964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.245295 (E_RNA) where: Base-Base interactions energy: -573.150 where: short stacking energy: -242.169 Base-Backbone interact. energy: -0.679 local terms energy: -255.416981 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -58.034 flat angles C4'-P-C4' energy: -65.614 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -59.613 Dist. restrs. and SS energy: 8.637 (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: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -794.525358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.525358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.958076 (E_RNA) where: Base-Base interactions energy: -533.631 where: short stacking energy: -229.534 Base-Backbone interact. energy: 0.874 local terms energy: -264.200710 where: bonds (distance) C4'-P energy: -57.369 bonds (distance) P-C4' energy: -58.504 flat angles C4'-P-C4' energy: -55.812 flat angles P-C4'-P energy: -34.880 tors. eta vs tors. theta energy: -57.635 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: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -765.593688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.593688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.448429 (E_RNA) where: Base-Base interactions energy: -530.824 where: short stacking energy: -232.509 Base-Backbone interact. energy: -0.697 local terms energy: -234.927377 where: bonds (distance) C4'-P energy: -45.995 bonds (distance) P-C4' energy: -48.266 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -34.060 tors. eta vs tors. theta energy: -55.511 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. 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: -1157.986425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.986425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.971933 (E_RNA) where: Base-Base interactions energy: -802.344 where: short stacking energy: -339.199 Base-Backbone interact. energy: -0.879 local terms energy: -361.749087 where: bonds (distance) C4'-P energy: -63.216 bonds (distance) P-C4' energy: -61.745 flat angles C4'-P-C4' energy: -76.980 flat angles P-C4'-P energy: -52.391 tors. eta vs tors. theta energy: -107.417 Dist. restrs. and SS energy: 6.986 (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: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1108.218895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.218895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.484403 (E_RNA) where: Base-Base interactions energy: -761.741 where: short stacking energy: -325.300 Base-Backbone interact. energy: -1.499 local terms energy: -347.244341 where: bonds (distance) C4'-P energy: -67.347 bonds (distance) P-C4' energy: -70.273 flat angles C4'-P-C4' energy: -73.771 flat angles P-C4'-P energy: -41.379 tors. eta vs tors. theta energy: -94.474 Dist. restrs. and SS energy: 2.266 (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: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1045.170061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.170061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.683108 (E_RNA) where: Base-Base interactions energy: -725.563 where: short stacking energy: -300.118 Base-Backbone interact. energy: -1.852 local terms energy: -319.268585 where: bonds (distance) C4'-P energy: -41.857 bonds (distance) P-C4' energy: -72.662 flat angles C4'-P-C4' energy: -66.076 flat angles P-C4'-P energy: -54.225 tors. eta vs tors. theta energy: -84.449 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: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1060.159800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.159800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.392809 (E_RNA) where: Base-Base interactions energy: -740.508 where: short stacking energy: -306.619 Base-Backbone interact. energy: -0.381 local terms energy: -325.503679 where: bonds (distance) C4'-P energy: -62.179 bonds (distance) P-C4' energy: -58.120 flat angles C4'-P-C4' energy: -72.584 flat angles P-C4'-P energy: -42.661 tors. eta vs tors. theta energy: -89.960 Dist. restrs. and SS energy: 6.233 (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: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -949.860470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.860470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.064494 (E_RNA) where: Base-Base interactions energy: -641.181 where: short stacking energy: -277.969 Base-Backbone interact. energy: -1.007 local terms energy: -314.876552 where: bonds (distance) C4'-P energy: -52.564 bonds (distance) P-C4' energy: -70.822 flat angles C4'-P-C4' energy: -65.117 flat angles P-C4'-P energy: -45.192 tors. eta vs tors. theta energy: -81.183 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: 6, replica: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -928.357853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.357853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.436311 (E_RNA) where: Base-Base interactions energy: -619.582 where: short stacking energy: -291.488 Base-Backbone interact. energy: -0.473 local terms energy: -313.380855 where: bonds (distance) C4'-P energy: -52.378 bonds (distance) P-C4' energy: -59.973 flat angles C4'-P-C4' energy: -62.939 flat angles P-C4'-P energy: -50.814 tors. eta vs tors. theta energy: -87.277 Dist. restrs. and SS energy: 5.078 (S_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: 152 Temperature: 1.200000 Total energy: -913.390015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.390015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.291119 (E_RNA) where: Base-Base interactions energy: -650.928 where: short stacking energy: -279.240 Base-Backbone interact. energy: -0.304 local terms energy: -265.059994 where: bonds (distance) C4'-P energy: -50.559 bonds (distance) P-C4' energy: -46.036 flat angles C4'-P-C4' energy: -55.319 flat angles P-C4'-P energy: -37.729 tors. eta vs tors. theta energy: -75.416 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -796.976507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.976507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.402036 (E_RNA) where: Base-Base interactions energy: -541.020 where: short stacking energy: -220.295 Base-Backbone interact. energy: -1.015 local terms energy: -264.367081 where: bonds (distance) C4'-P energy: -55.593 bonds (distance) P-C4' energy: -62.325 flat angles C4'-P-C4' energy: -55.505 flat angles P-C4'-P energy: -45.832 tors. eta vs tors. theta energy: -45.111 Dist. restrs. and SS energy: 9.426 (S_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: 152 Temperature: 1.300000 Total energy: -749.983258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.983258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.321607 (E_RNA) where: Base-Base interactions energy: -507.007 where: short stacking energy: -204.187 Base-Backbone interact. energy: 0.740 local terms energy: -245.054514 where: bonds (distance) C4'-P energy: -45.038 bonds (distance) P-C4' energy: -48.704 flat angles C4'-P-C4' energy: -62.788 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -52.845 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: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -753.892356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.892356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.406173 (E_RNA) where: Base-Base interactions energy: -511.420 where: short stacking energy: -203.464 Base-Backbone interact. energy: -1.152 local terms energy: -244.833985 where: bonds (distance) C4'-P energy: -50.873 bonds (distance) P-C4' energy: -49.259 flat angles C4'-P-C4' energy: -50.458 flat angles P-C4'-P energy: -45.913 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 3.514 (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: 153 Temperature: 0.900000 Total energy: -1154.765596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.765596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.757679 (E_RNA) where: Base-Base interactions energy: -792.853 where: short stacking energy: -333.622 Base-Backbone interact. energy: -0.282 local terms energy: -367.622291 where: bonds (distance) C4'-P energy: -63.299 bonds (distance) P-C4' energy: -65.862 flat angles C4'-P-C4' energy: -76.762 flat angles P-C4'-P energy: -54.112 tors. eta vs tors. theta energy: -107.588 Dist. restrs. and SS energy: 5.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1108.464727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.464727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.997002 (E_RNA) where: Base-Base interactions energy: -752.769 where: short stacking energy: -317.581 Base-Backbone interact. energy: -0.412 local terms energy: -356.815942 where: bonds (distance) C4'-P energy: -64.708 bonds (distance) P-C4' energy: -66.485 flat angles C4'-P-C4' energy: -78.059 flat angles P-C4'-P energy: -48.825 tors. eta vs tors. theta energy: -98.738 Dist. restrs. and SS energy: 1.532 (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: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1038.346314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.346314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.866972 (E_RNA) where: Base-Base interactions energy: -713.583 where: short stacking energy: -292.582 Base-Backbone interact. energy: 1.720 local terms energy: -328.004222 where: bonds (distance) C4'-P energy: -58.066 bonds (distance) P-C4' energy: -69.364 flat angles C4'-P-C4' energy: -75.478 flat angles P-C4'-P energy: -44.841 tors. eta vs tors. theta energy: -80.255 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1064.757792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.757792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.613193 (E_RNA) where: Base-Base interactions energy: -746.127 where: short stacking energy: -312.128 Base-Backbone interact. energy: -2.205 local terms energy: -322.280447 where: bonds (distance) C4'-P energy: -56.832 bonds (distance) P-C4' energy: -54.016 flat angles C4'-P-C4' energy: -69.549 flat angles P-C4'-P energy: -46.960 tors. eta vs tors. theta energy: -94.923 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: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -945.876804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.876804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.017293 (E_RNA) where: Base-Base interactions energy: -666.210 where: short stacking energy: -295.536 Base-Backbone interact. energy: -1.979 local terms energy: -281.828964 where: bonds (distance) C4'-P energy: -51.623 bonds (distance) P-C4' energy: -54.944 flat angles C4'-P-C4' energy: -59.126 flat angles P-C4'-P energy: -40.102 tors. eta vs tors. theta energy: -76.034 Dist. restrs. and SS energy: 4.140 (S_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: 153 Temperature: 1.150000 Total energy: -949.669217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.669217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.523168 (E_RNA) where: Base-Base interactions energy: -636.969 where: short stacking energy: -276.960 Base-Backbone interact. energy: 0.055 local terms energy: -318.609214 where: bonds (distance) C4'-P energy: -72.281 bonds (distance) P-C4' energy: -57.875 flat angles C4'-P-C4' energy: -66.524 flat angles P-C4'-P energy: -42.473 tors. eta vs tors. theta energy: -79.456 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: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -865.865315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.865315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.037203 (E_RNA) where: Base-Base interactions energy: -596.958 where: short stacking energy: -254.251 Base-Backbone interact. energy: 4.778 local terms energy: -274.857205 where: bonds (distance) C4'-P energy: -61.938 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -65.817 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -75.536 Dist. restrs. and SS energy: 1.172 (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: 153 Temperature: 1.250000 Total energy: -810.012751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.012751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.240462 (E_RNA) where: Base-Base interactions energy: -530.264 where: short stacking energy: -232.320 Base-Backbone interact. energy: -1.096 local terms energy: -281.880017 where: bonds (distance) C4'-P energy: -59.250 bonds (distance) P-C4' energy: -53.056 flat angles C4'-P-C4' energy: -66.655 flat angles P-C4'-P energy: -37.457 tors. eta vs tors. theta energy: -65.462 Dist. restrs. and SS energy: 3.228 (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: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -765.870913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.870913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.142265 (E_RNA) where: Base-Base interactions energy: -524.430 where: short stacking energy: -223.115 Base-Backbone interact. energy: -2.073 local terms energy: -240.640043 where: bonds (distance) C4'-P energy: -51.350 bonds (distance) P-C4' energy: -47.173 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -39.782 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 1.271 (S_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: 153 Temperature: 1.350000 Total energy: -753.130060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.130060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.426203 (E_RNA) where: Base-Base interactions energy: -537.616 where: short stacking energy: -218.489 Base-Backbone interact. energy: 0.597 local terms energy: -218.406921 where: bonds (distance) C4'-P energy: -47.855 bonds (distance) P-C4' energy: -51.117 flat angles C4'-P-C4' energy: -39.979 flat angles P-C4'-P energy: -30.167 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. 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: -1153.596610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.596610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.321384 (E_RNA) where: Base-Base interactions energy: -792.767 where: short stacking energy: -323.380 Base-Backbone interact. energy: 0.008 local terms energy: -367.562078 where: bonds (distance) C4'-P energy: -69.446 bonds (distance) P-C4' energy: -71.568 flat angles C4'-P-C4' energy: -74.582 flat angles P-C4'-P energy: -56.102 tors. eta vs tors. theta energy: -95.864 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: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1099.734339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.734339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.537738 (E_RNA) where: Base-Base interactions energy: -750.086 where: short stacking energy: -323.501 Base-Backbone interact. energy: 0.057 local terms energy: -351.508480 where: bonds (distance) C4'-P energy: -61.254 bonds (distance) P-C4' energy: -66.692 flat angles C4'-P-C4' energy: -66.507 flat angles P-C4'-P energy: -50.119 tors. eta vs tors. theta energy: -106.936 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: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1044.702681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.702681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.939311 (E_RNA) where: Base-Base interactions energy: -717.777 where: short stacking energy: -308.877 Base-Backbone interact. energy: -0.257 local terms energy: -327.905773 where: bonds (distance) C4'-P energy: -57.648 bonds (distance) P-C4' energy: -61.747 flat angles C4'-P-C4' energy: -68.388 flat angles P-C4'-P energy: -44.020 tors. eta vs tors. theta energy: -96.103 Dist. restrs. and SS energy: 1.237 (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: 154 Temperature: 1.050000 Total energy: -1047.927242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.927242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.053949 (E_RNA) where: Base-Base interactions energy: -728.386 where: short stacking energy: -298.836 Base-Backbone interact. energy: -2.718 local terms energy: -322.949130 where: bonds (distance) C4'-P energy: -54.562 bonds (distance) P-C4' energy: -65.722 flat angles C4'-P-C4' energy: -73.323 flat angles P-C4'-P energy: -44.117 tors. eta vs tors. theta energy: -85.226 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: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -942.647649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.647649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.707637 (E_RNA) where: Base-Base interactions energy: -629.742 where: short stacking energy: -278.534 Base-Backbone interact. energy: -0.894 local terms energy: -319.072104 where: bonds (distance) C4'-P energy: -61.001 bonds (distance) P-C4' energy: -66.599 flat angles C4'-P-C4' energy: -76.467 flat angles P-C4'-P energy: -46.205 tors. eta vs tors. theta energy: -68.800 Dist. restrs. and SS energy: 7.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -941.744893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.744893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.076340 (E_RNA) where: Base-Base interactions energy: -655.871 where: short stacking energy: -278.242 Base-Backbone interact. energy: -0.493 local terms energy: -291.712633 where: bonds (distance) C4'-P energy: -54.400 bonds (distance) P-C4' energy: -50.350 flat angles C4'-P-C4' energy: -67.041 flat angles P-C4'-P energy: -44.574 tors. eta vs tors. theta energy: -75.347 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: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -863.607527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.607527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.784815 (E_RNA) where: Base-Base interactions energy: -605.122 where: short stacking energy: -253.345 Base-Backbone interact. energy: 3.995 local terms energy: -264.657426 where: bonds (distance) C4'-P energy: -52.536 bonds (distance) P-C4' energy: -44.668 flat angles C4'-P-C4' energy: -58.302 flat angles P-C4'-P energy: -46.144 tors. eta vs tors. theta energy: -63.008 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: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -789.073306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.073306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.969023 (E_RNA) where: Base-Base interactions energy: -536.182 where: short stacking energy: -221.397 Base-Backbone interact. energy: -1.084 local terms energy: -254.703127 where: bonds (distance) C4'-P energy: -49.664 bonds (distance) P-C4' energy: -54.839 flat angles C4'-P-C4' energy: -57.740 flat angles P-C4'-P energy: -38.511 tors. eta vs tors. theta energy: -53.949 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: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -761.695600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.695600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.376065 (E_RNA) where: Base-Base interactions energy: -520.095 where: short stacking energy: -216.356 Base-Backbone interact. energy: -1.051 local terms energy: -241.230267 where: bonds (distance) C4'-P energy: -53.744 bonds (distance) P-C4' energy: -56.048 flat angles C4'-P-C4' energy: -51.681 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -51.204 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: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -753.725625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.725625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.865601 (E_RNA) where: Base-Base interactions energy: -510.309 where: short stacking energy: -207.452 Base-Backbone interact. energy: 0.738 local terms energy: -247.294291 where: bonds (distance) C4'-P energy: -48.763 bonds (distance) P-C4' energy: -59.435 flat angles C4'-P-C4' energy: -47.854 flat angles P-C4'-P energy: -46.924 tors. eta vs tors. theta energy: -44.318 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. 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: -1153.348421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.348421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.943105 (E_RNA) where: Base-Base interactions energy: -800.230 where: short stacking energy: -334.067 Base-Backbone interact. energy: -0.535 local terms energy: -359.178024 where: bonds (distance) C4'-P energy: -59.448 bonds (distance) P-C4' energy: -65.931 flat angles C4'-P-C4' energy: -78.151 flat angles P-C4'-P energy: -54.528 tors. eta vs tors. theta energy: -101.121 Dist. restrs. and SS energy: 6.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1118.087227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.087227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.139365 (E_RNA) where: Base-Base interactions energy: -763.758 where: short stacking energy: -329.479 Base-Backbone interact. energy: 0.325 local terms energy: -356.706838 where: bonds (distance) C4'-P energy: -67.154 bonds (distance) P-C4' energy: -55.690 flat angles C4'-P-C4' energy: -78.476 flat angles P-C4'-P energy: -52.201 tors. eta vs tors. theta energy: -103.185 Dist. restrs. and SS energy: 2.052 (S_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: 155 Temperature: 1.000000 Total energy: -1023.002619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.002619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.979406 (E_RNA) where: Base-Base interactions energy: -674.837 where: short stacking energy: -294.498 Base-Backbone interact. energy: 0.035 local terms energy: -350.177513 where: bonds (distance) C4'-P energy: -71.567 bonds (distance) P-C4' energy: -66.592 flat angles C4'-P-C4' energy: -63.496 flat angles P-C4'-P energy: -55.548 tors. eta vs tors. theta energy: -92.974 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: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1056.660577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.660577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.767793 (E_RNA) where: Base-Base interactions energy: -752.356 where: short stacking energy: -294.633 Base-Backbone interact. energy: 1.044 local terms energy: -311.456045 where: bonds (distance) C4'-P energy: -57.928 bonds (distance) P-C4' energy: -55.783 flat angles C4'-P-C4' energy: -64.665 flat angles P-C4'-P energy: -47.612 tors. eta vs tors. theta energy: -85.469 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: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -945.795755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.795755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.144349 (E_RNA) where: Base-Base interactions energy: -643.667 where: short stacking energy: -274.339 Base-Backbone interact. energy: 0.854 local terms energy: -309.331696 where: bonds (distance) C4'-P energy: -56.971 bonds (distance) P-C4' energy: -62.313 flat angles C4'-P-C4' energy: -66.588 flat angles P-C4'-P energy: -47.755 tors. eta vs tors. theta energy: -75.705 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: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -924.458206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.458206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.816073 (E_RNA) where: Base-Base interactions energy: -646.274 where: short stacking energy: -275.488 Base-Backbone interact. energy: 0.585 local terms energy: -284.126760 where: bonds (distance) C4'-P energy: -51.051 bonds (distance) P-C4' energy: -57.512 flat angles C4'-P-C4' energy: -61.902 flat angles P-C4'-P energy: -39.848 tors. eta vs tors. theta energy: -73.813 Dist. restrs. and SS energy: 5.358 (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: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -875.692425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.692425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.940271 (E_RNA) where: Base-Base interactions energy: -609.451 where: short stacking energy: -264.022 Base-Backbone interact. energy: -0.470 local terms energy: -268.019212 where: bonds (distance) C4'-P energy: -55.276 bonds (distance) P-C4' energy: -58.107 flat angles C4'-P-C4' energy: -59.485 flat angles P-C4'-P energy: -34.140 tors. eta vs tors. theta energy: -61.011 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: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -775.229486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.229486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.136059 (E_RNA) where: Base-Base interactions energy: -514.568 where: short stacking energy: -223.035 Base-Backbone interact. energy: -0.197 local terms energy: -265.371046 where: bonds (distance) C4'-P energy: -50.881 bonds (distance) P-C4' energy: -53.631 flat angles C4'-P-C4' energy: -64.776 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -62.604 Dist. restrs. and SS energy: 4.907 (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: 155 Temperature: 1.300000 Total energy: -799.379743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.379743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.443048 (E_RNA) where: Base-Base interactions energy: -555.725 where: short stacking energy: -223.346 Base-Backbone interact. energy: -1.095 local terms energy: -243.623064 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -55.065 flat angles C4'-P-C4' energy: -56.939 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -56.517 Dist. restrs. and SS energy: 1.063 (S_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: 155 Temperature: 1.350000 Total energy: -760.184624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.184624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.442205 (E_RNA) where: Base-Base interactions energy: -536.863 where: short stacking energy: -211.145 Base-Backbone interact. energy: -0.309 local terms energy: -224.269851 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -53.093 flat angles C4'-P-C4' energy: -49.778 flat angles P-C4'-P energy: -38.996 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: 1.258 (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: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1162.987402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.987402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.332644 (E_RNA) where: Base-Base interactions energy: -812.536 where: short stacking energy: -337.420 Base-Backbone interact. energy: -1.412 local terms energy: -355.384917 where: bonds (distance) C4'-P energy: -65.003 bonds (distance) P-C4' energy: -58.009 flat angles C4'-P-C4' energy: -75.972 flat angles P-C4'-P energy: -53.953 tors. eta vs tors. theta energy: -102.448 Dist. restrs. and SS energy: 6.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1092.598738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.598738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.485804 (E_RNA) where: Base-Base interactions energy: -761.503 where: short stacking energy: -306.507 Base-Backbone interact. energy: 0.033 local terms energy: -333.015454 where: bonds (distance) C4'-P energy: -64.983 bonds (distance) P-C4' energy: -66.980 flat angles C4'-P-C4' energy: -72.596 flat angles P-C4'-P energy: -40.850 tors. eta vs tors. theta energy: -87.606 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: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1010.085641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.085641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.673431 (E_RNA) where: Base-Base interactions energy: -694.477 where: short stacking energy: -305.624 Base-Backbone interact. energy: -0.084 local terms energy: -321.112673 where: bonds (distance) C4'-P energy: -55.457 bonds (distance) P-C4' energy: -58.399 flat angles C4'-P-C4' energy: -71.461 flat angles P-C4'-P energy: -45.070 tors. eta vs tors. theta energy: -90.726 Dist. restrs. and SS energy: 5.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1067.516392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.516392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.558587 (E_RNA) where: Base-Base interactions energy: -744.190 where: short stacking energy: -288.510 Base-Backbone interact. energy: -0.095 local terms energy: -329.272840 where: bonds (distance) C4'-P energy: -58.036 bonds (distance) P-C4' energy: -57.504 flat angles C4'-P-C4' energy: -74.387 flat angles P-C4'-P energy: -52.482 tors. eta vs tors. theta energy: -86.864 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: 156 Temperature: 1.100000 Total energy: -950.612370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.612370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.195079 (E_RNA) where: Base-Base interactions energy: -641.391 where: short stacking energy: -268.564 Base-Backbone interact. energy: -1.514 local terms energy: -313.290765 where: bonds (distance) C4'-P energy: -58.777 bonds (distance) P-C4' energy: -62.193 flat angles C4'-P-C4' energy: -59.048 flat angles P-C4'-P energy: -52.478 tors. eta vs tors. theta energy: -80.794 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: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -918.685990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.685990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.613979 (E_RNA) where: Base-Base interactions energy: -626.101 where: short stacking energy: -277.943 Base-Backbone interact. energy: -1.219 local terms energy: -298.294002 where: bonds (distance) C4'-P energy: -48.564 bonds (distance) P-C4' energy: -63.163 flat angles C4'-P-C4' energy: -64.853 flat angles P-C4'-P energy: -40.932 tors. eta vs tors. theta energy: -80.782 Dist. restrs. and SS energy: 6.928 (S_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: 156 Temperature: 1.200000 Total energy: -884.927390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.927390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.656810 (E_RNA) where: Base-Base interactions energy: -600.412 where: short stacking energy: -248.501 Base-Backbone interact. energy: 2.079 local terms energy: -288.323095 where: bonds (distance) C4'-P energy: -62.453 bonds (distance) P-C4' energy: -57.532 flat angles C4'-P-C4' energy: -59.119 flat angles P-C4'-P energy: -38.510 tors. eta vs tors. theta energy: -70.709 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -750.924648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.924648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.889444 (E_RNA) where: Base-Base interactions energy: -503.356 where: short stacking energy: -211.271 Base-Backbone interact. energy: 0.206 local terms energy: -251.739490 where: bonds (distance) C4'-P energy: -61.305 bonds (distance) P-C4' energy: -53.125 flat angles C4'-P-C4' energy: -56.095 flat angles P-C4'-P energy: -39.070 tors. eta vs tors. theta energy: -42.145 Dist. restrs. and SS energy: 3.965 (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: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -798.711570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.711570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.246268 (E_RNA) where: Base-Base interactions energy: -532.268 where: short stacking energy: -212.567 Base-Backbone interact. energy: -0.912 local terms energy: -266.066067 where: bonds (distance) C4'-P energy: -50.941 bonds (distance) P-C4' energy: -56.133 flat angles C4'-P-C4' energy: -64.524 flat angles P-C4'-P energy: -39.077 tors. eta vs tors. theta energy: -55.391 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: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -744.966067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.966067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.358626 (E_RNA) where: Base-Base interactions energy: -529.734 where: short stacking energy: -209.669 Base-Backbone interact. energy: 1.558 local terms energy: -218.182384 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -58.450 flat angles P-C4'-P energy: -36.049 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 1.393 (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: 157 Temperature: 0.900000 Total energy: -1160.135337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.135337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.055840 (E_RNA) where: Base-Base interactions energy: -808.503 where: short stacking energy: -335.928 Base-Backbone interact. energy: -1.194 local terms energy: -357.359214 where: bonds (distance) C4'-P energy: -68.586 bonds (distance) P-C4' energy: -63.337 flat angles C4'-P-C4' energy: -73.407 flat angles P-C4'-P energy: -51.737 tors. eta vs tors. theta energy: -100.292 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: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1046.509109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.509109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.770769 (E_RNA) where: Base-Base interactions energy: -709.250 where: short stacking energy: -313.386 Base-Backbone interact. energy: -0.586 local terms energy: -341.934244 where: bonds (distance) C4'-P energy: -58.140 bonds (distance) P-C4' energy: -64.421 flat angles C4'-P-C4' energy: -67.698 flat angles P-C4'-P energy: -52.840 tors. eta vs tors. theta energy: -98.835 Dist. restrs. and SS energy: 5.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1075.420762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.420762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.644727 (E_RNA) where: Base-Base interactions energy: -740.188 where: short stacking energy: -304.603 Base-Backbone interact. energy: 2.043 local terms energy: -338.499814 where: bonds (distance) C4'-P energy: -59.312 bonds (distance) P-C4' energy: -69.336 flat angles C4'-P-C4' energy: -66.540 flat angles P-C4'-P energy: -48.737 tors. eta vs tors. theta energy: -94.575 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1056.490028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.490028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.304125 (E_RNA) where: Base-Base interactions energy: -738.188 where: short stacking energy: -286.901 Base-Backbone interact. energy: -1.500 local terms energy: -323.615938 where: bonds (distance) C4'-P energy: -62.110 bonds (distance) P-C4' energy: -56.314 flat angles C4'-P-C4' energy: -68.248 flat angles P-C4'-P energy: -49.726 tors. eta vs tors. theta energy: -87.218 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: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -944.633433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.633433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.667296 (E_RNA) where: Base-Base interactions energy: -638.434 where: short stacking energy: -285.793 Base-Backbone interact. energy: -0.136 local terms energy: -312.097741 where: bonds (distance) C4'-P energy: -62.450 bonds (distance) P-C4' energy: -51.384 flat angles C4'-P-C4' energy: -71.560 flat angles P-C4'-P energy: -42.781 tors. eta vs tors. theta energy: -83.922 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: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -918.264568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.264568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.277745 (E_RNA) where: Base-Base interactions energy: -642.758 where: short stacking energy: -271.231 Base-Backbone interact. energy: 2.064 local terms energy: -284.583972 where: bonds (distance) C4'-P energy: -55.575 bonds (distance) P-C4' energy: -61.516 flat angles C4'-P-C4' energy: -57.755 flat angles P-C4'-P energy: -39.658 tors. eta vs tors. theta energy: -70.080 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: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -851.962980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.962980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.043609 (E_RNA) where: Base-Base interactions energy: -605.843 where: short stacking energy: -240.151 Base-Backbone interact. energy: 0.754 local terms energy: -248.954924 where: bonds (distance) C4'-P energy: -49.922 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -65.626 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -60.516 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: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -807.792576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.792576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.870421 (E_RNA) where: Base-Base interactions energy: -545.320 where: short stacking energy: -233.449 Base-Backbone interact. energy: -1.091 local terms energy: -263.459146 where: bonds (distance) C4'-P energy: -58.049 bonds (distance) P-C4' energy: -59.034 flat angles C4'-P-C4' energy: -60.045 flat angles P-C4'-P energy: -36.713 tors. eta vs tors. theta energy: -49.617 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: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -744.200272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.200272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.986008 (E_RNA) where: Base-Base interactions energy: -512.309 where: short stacking energy: -210.013 Base-Backbone interact. energy: -1.239 local terms energy: -233.437837 where: bonds (distance) C4'-P energy: -47.395 bonds (distance) P-C4' energy: -43.603 flat angles C4'-P-C4' energy: -58.832 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 2.786 (S_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: 157 Temperature: 1.350000 Total energy: -742.741033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.741033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.483840 (E_RNA) where: Base-Base interactions energy: -503.901 where: short stacking energy: -199.952 Base-Backbone interact. energy: -1.759 local terms energy: -239.824197 where: bonds (distance) C4'-P energy: -50.886 bonds (distance) P-C4' energy: -49.281 flat angles C4'-P-C4' energy: -59.026 flat angles P-C4'-P energy: -36.545 tors. eta vs tors. theta energy: -44.086 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. 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: -1169.907946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.907946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.796830 (E_RNA) where: Base-Base interactions energy: -830.801 where: short stacking energy: -354.853 Base-Backbone interact. energy: -1.572 local terms energy: -344.424061 where: bonds (distance) C4'-P energy: -60.859 bonds (distance) P-C4' energy: -57.638 flat angles C4'-P-C4' energy: -72.416 flat angles P-C4'-P energy: -49.843 tors. eta vs tors. theta energy: -103.668 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: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1065.382353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.382353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.364073 (E_RNA) where: Base-Base interactions energy: -721.258 where: short stacking energy: -315.061 Base-Backbone interact. energy: -1.625 local terms energy: -349.480463 where: bonds (distance) C4'-P energy: -61.105 bonds (distance) P-C4' energy: -59.430 flat angles C4'-P-C4' energy: -74.270 flat angles P-C4'-P energy: -55.533 tors. eta vs tors. theta energy: -99.142 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: 3, replica: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1090.533078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.533078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.706657 (E_RNA) where: Base-Base interactions energy: -774.665 where: short stacking energy: -310.607 Base-Backbone interact. energy: -2.138 local terms energy: -319.904207 where: bonds (distance) C4'-P energy: -65.375 bonds (distance) P-C4' energy: -57.497 flat angles C4'-P-C4' energy: -64.806 flat angles P-C4'-P energy: -49.902 tors. eta vs tors. theta energy: -82.324 Dist. restrs. and SS energy: 6.174 (S_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: 158 Temperature: 1.050000 Total energy: -1075.917661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.917661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.863721 (E_RNA) where: Base-Base interactions energy: -751.519 where: short stacking energy: -308.702 Base-Backbone interact. energy: 0.389 local terms energy: -326.733261 where: bonds (distance) C4'-P energy: -65.009 bonds (distance) P-C4' energy: -60.153 flat angles C4'-P-C4' energy: -67.776 flat angles P-C4'-P energy: -48.520 tors. eta vs tors. theta energy: -85.275 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -919.736478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.736478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.500760 (E_RNA) where: Base-Base interactions energy: -633.141 where: short stacking energy: -282.154 Base-Backbone interact. energy: -1.958 local terms energy: -291.401000 where: bonds (distance) C4'-P energy: -57.815 bonds (distance) P-C4' energy: -66.839 flat angles C4'-P-C4' energy: -61.516 flat angles P-C4'-P energy: -36.421 tors. eta vs tors. theta energy: -68.809 Dist. restrs. and SS energy: 6.764 (S_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: 158 Temperature: 1.150000 Total energy: -890.422889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.422889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.807586 (E_RNA) where: Base-Base interactions energy: -605.110 where: short stacking energy: -269.507 Base-Backbone interact. energy: -1.724 local terms energy: -289.973783 where: bonds (distance) C4'-P energy: -53.588 bonds (distance) P-C4' energy: -55.948 flat angles C4'-P-C4' energy: -68.104 flat angles P-C4'-P energy: -36.908 tors. eta vs tors. theta energy: -75.426 Dist. restrs. and SS energy: 6.385 (S_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: 158 Temperature: 1.200000 Total energy: -900.066562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.066562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.831257 (E_RNA) where: Base-Base interactions energy: -645.505 where: short stacking energy: -266.007 Base-Backbone interact. energy: -2.342 local terms energy: -253.984402 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -54.709 flat angles C4'-P-C4' energy: -53.944 flat angles P-C4'-P energy: -40.557 tors. eta vs tors. theta energy: -64.381 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: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -833.295605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.295605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.622802 (E_RNA) where: Base-Base interactions energy: -561.492 where: short stacking energy: -229.805 Base-Backbone interact. energy: -0.909 local terms energy: -272.221908 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -58.148 flat angles C4'-P-C4' energy: -75.552 flat angles P-C4'-P energy: -44.491 tors. eta vs tors. theta energy: -54.742 Dist. restrs. and SS energy: 1.327 (S_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: 158 Temperature: 1.300000 Total energy: -744.180478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.180478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.049668 (E_RNA) where: Base-Base interactions energy: -509.073 where: short stacking energy: -212.789 Base-Backbone interact. energy: -1.788 local terms energy: -238.189177 where: bonds (distance) C4'-P energy: -55.453 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -56.398 flat angles P-C4'-P energy: -32.771 tors. eta vs tors. theta energy: -46.038 Dist. restrs. and SS energy: 4.869 (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: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -738.663873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.663873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.247558 (E_RNA) where: Base-Base interactions energy: -521.236 where: short stacking energy: -210.029 Base-Backbone interact. energy: -0.857 local terms energy: -220.154877 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -47.503 flat angles C4'-P-C4' energy: -60.827 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -44.297 Dist. restrs. and SS energy: 3.584 (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: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1166.200832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.200832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.566339 (E_RNA) where: Base-Base interactions energy: -788.696 where: short stacking energy: -335.712 Base-Backbone interact. energy: -1.685 local terms energy: -382.185876 where: bonds (distance) C4'-P energy: -69.932 bonds (distance) P-C4' energy: -70.076 flat angles C4'-P-C4' energy: -81.090 flat angles P-C4'-P energy: -53.566 tors. eta vs tors. theta energy: -107.522 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: 2, replica: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1070.990915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.990915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.094806 (E_RNA) where: Base-Base interactions energy: -726.564 where: short stacking energy: -292.210 Base-Backbone interact. energy: -2.830 local terms energy: -348.701049 where: bonds (distance) C4'-P energy: -61.551 bonds (distance) P-C4' energy: -69.031 flat angles C4'-P-C4' energy: -78.361 flat angles P-C4'-P energy: -57.069 tors. eta vs tors. theta energy: -82.690 Dist. restrs. and SS energy: 7.104 (S_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: 159 Temperature: 1.000000 Total energy: -1047.901920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.901920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.025344 (E_RNA) where: Base-Base interactions energy: -716.970 where: short stacking energy: -323.560 Base-Backbone interact. energy: -0.930 local terms energy: -336.125515 where: bonds (distance) C4'-P energy: -58.574 bonds (distance) P-C4' energy: -59.555 flat angles C4'-P-C4' energy: -74.836 flat angles P-C4'-P energy: -46.558 tors. eta vs tors. theta energy: -96.602 Dist. restrs. and SS energy: 6.123 (S_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: 159 Temperature: 1.050000 Total energy: -1041.073311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.073311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.124745 (E_RNA) where: Base-Base interactions energy: -702.919 where: short stacking energy: -288.314 Base-Backbone interact. energy: -0.520 local terms energy: -339.685480 where: bonds (distance) C4'-P energy: -56.977 bonds (distance) P-C4' energy: -65.186 flat angles C4'-P-C4' energy: -75.751 flat angles P-C4'-P energy: -49.592 tors. eta vs tors. theta energy: -92.179 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -913.115384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.115384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.930546 (E_RNA) where: Base-Base interactions energy: -619.217 where: short stacking energy: -264.727 Base-Backbone interact. energy: -0.278 local terms energy: -301.434799 where: bonds (distance) C4'-P energy: -50.890 bonds (distance) P-C4' energy: -65.086 flat angles C4'-P-C4' energy: -64.448 flat angles P-C4'-P energy: -44.700 tors. eta vs tors. theta energy: -76.311 Dist. restrs. and SS energy: 7.815 (S_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: 159 Temperature: 1.150000 Total energy: -882.493150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.493150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.689530 (E_RNA) where: Base-Base interactions energy: -601.481 where: short stacking energy: -235.538 Base-Backbone interact. energy: 0.430 local terms energy: -282.638309 where: bonds (distance) C4'-P energy: -64.540 bonds (distance) P-C4' energy: -53.650 flat angles C4'-P-C4' energy: -59.288 flat angles P-C4'-P energy: -42.172 tors. eta vs tors. theta energy: -62.988 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: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -892.390721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.390721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.014079 (E_RNA) where: Base-Base interactions energy: -638.356 where: short stacking energy: -268.970 Base-Backbone interact. energy: -1.138 local terms energy: -259.519867 where: bonds (distance) C4'-P energy: -54.866 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -60.985 flat angles P-C4'-P energy: -40.815 tors. eta vs tors. theta energy: -62.526 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: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -812.444286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.444286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.715834 (E_RNA) where: Base-Base interactions energy: -546.427 where: short stacking energy: -219.977 Base-Backbone interact. energy: -1.008 local terms energy: -266.280706 where: bonds (distance) C4'-P energy: -48.225 bonds (distance) P-C4' energy: -59.779 flat angles C4'-P-C4' energy: -50.855 flat angles P-C4'-P energy: -50.287 tors. eta vs tors. theta energy: -57.135 Dist. restrs. and SS energy: 1.272 (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: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -760.806067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.806067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.699104 (E_RNA) where: Base-Base interactions energy: -527.179 where: short stacking energy: -221.448 Base-Backbone interact. energy: -2.143 local terms energy: -235.377054 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -64.385 flat angles C4'-P-C4' energy: -51.218 flat angles P-C4'-P energy: -36.521 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 3.893 (S_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: -705.535459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.535459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.375056 (E_RNA) where: Base-Base interactions energy: -463.466 where: short stacking energy: -203.160 Base-Backbone interact. energy: 0.444 local terms energy: -248.353161 where: bonds (distance) C4'-P energy: -57.414 bonds (distance) P-C4' energy: -54.468 flat angles C4'-P-C4' energy: -53.990 flat angles P-C4'-P energy: -40.685 tors. eta vs tors. theta energy: -41.796 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: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1159.707297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.707297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.751903 (E_RNA) where: Base-Base interactions energy: -787.257 where: short stacking energy: -337.287 Base-Backbone interact. energy: -1.481 local terms energy: -377.013569 where: bonds (distance) C4'-P energy: -65.273 bonds (distance) P-C4' energy: -71.417 flat angles C4'-P-C4' energy: -82.288 flat angles P-C4'-P energy: -53.665 tors. eta vs tors. theta energy: -104.370 Dist. restrs. and SS energy: 6.045 (S_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: -1094.146290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.146290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.163013 (E_RNA) where: Base-Base interactions energy: -768.504 where: short stacking energy: -305.614 Base-Backbone interact. energy: -0.223 local terms energy: -331.436279 where: bonds (distance) C4'-P energy: -70.309 bonds (distance) P-C4' energy: -57.216 flat angles C4'-P-C4' energy: -65.660 flat angles P-C4'-P energy: -45.940 tors. eta vs tors. theta energy: -92.311 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: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1067.717476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.717476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.187674 (E_RNA) where: Base-Base interactions energy: -743.419 where: short stacking energy: -313.291 Base-Backbone interact. energy: 1.074 local terms energy: -326.842406 where: bonds (distance) C4'-P energy: -53.844 bonds (distance) P-C4' energy: -58.836 flat angles C4'-P-C4' energy: -70.687 flat angles P-C4'-P energy: -44.330 tors. eta vs tors. theta energy: -99.146 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: 4, replica: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1004.923749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.923749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.971567 (E_RNA) where: Base-Base interactions energy: -680.939 where: short stacking energy: -300.802 Base-Backbone interact. energy: -1.011 local terms energy: -330.021311 where: bonds (distance) C4'-P energy: -60.512 bonds (distance) P-C4' energy: -57.059 flat angles C4'-P-C4' energy: -74.371 flat angles P-C4'-P energy: -48.551 tors. eta vs tors. theta energy: -89.528 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: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -922.434063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.434063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.694857 (E_RNA) where: Base-Base interactions energy: -630.030 where: short stacking energy: -257.161 Base-Backbone interact. energy: -2.731 local terms energy: -291.934064 where: bonds (distance) C4'-P energy: -63.367 bonds (distance) P-C4' energy: -58.568 flat angles C4'-P-C4' energy: -68.476 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -67.858 Dist. restrs. and SS energy: 2.261 (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: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -905.271433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.271433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.790243 (E_RNA) where: Base-Base interactions energy: -599.337 where: short stacking energy: -259.977 Base-Backbone interact. energy: 0.081 local terms energy: -312.535207 where: bonds (distance) C4'-P energy: -63.315 bonds (distance) P-C4' energy: -64.759 flat angles C4'-P-C4' energy: -70.763 flat angles P-C4'-P energy: -42.040 tors. eta vs tors. theta energy: -71.658 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: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -865.197304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.197304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.218359 (E_RNA) where: Base-Base interactions energy: -590.209 where: short stacking energy: -248.007 Base-Backbone interact. energy: -0.294 local terms energy: -281.714890 where: bonds (distance) C4'-P energy: -61.949 bonds (distance) P-C4' energy: -51.659 flat angles C4'-P-C4' energy: -61.945 flat angles P-C4'-P energy: -37.168 tors. eta vs tors. theta energy: -68.993 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: 8, replica: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -815.274432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.274432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.748683 (E_RNA) where: Base-Base interactions energy: -545.639 where: short stacking energy: -227.530 Base-Backbone interact. energy: -0.286 local terms energy: -269.823441 where: bonds (distance) C4'-P energy: -49.480 bonds (distance) P-C4' energy: -66.468 flat angles C4'-P-C4' energy: -57.728 flat angles P-C4'-P energy: -38.352 tors. eta vs tors. theta energy: -57.795 Dist. restrs. and SS energy: 0.474 (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: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -752.277698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.277698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.026338 (E_RNA) where: Base-Base interactions energy: -526.064 where: short stacking energy: -207.476 Base-Backbone interact. energy: -0.761 local terms energy: -226.201524 where: bonds (distance) C4'-P energy: -59.611 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -47.179 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.749 (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: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -704.578197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.578197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.359166 (E_RNA) where: Base-Base interactions energy: -475.964 where: short stacking energy: -194.227 Base-Backbone interact. energy: -0.443 local terms energy: -228.952600 where: bonds (distance) C4'-P energy: -44.656 bonds (distance) P-C4' energy: -58.151 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -43.580 tors. eta vs tors. theta energy: -34.464 Dist. restrs. and SS energy: 0.781 (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: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1151.508005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.508005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.793147 (E_RNA) where: Base-Base interactions energy: -780.866 where: short stacking energy: -352.868 Base-Backbone interact. energy: 0.710 local terms energy: -378.637770 where: bonds (distance) C4'-P energy: -63.230 bonds (distance) P-C4' energy: -71.899 flat angles C4'-P-C4' energy: -76.397 flat angles P-C4'-P energy: -56.437 tors. eta vs tors. theta energy: -110.674 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: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1101.786932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.786932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.658406 (E_RNA) where: Base-Base interactions energy: -769.347 where: short stacking energy: -312.067 Base-Backbone interact. energy: -0.566 local terms energy: -337.745079 where: bonds (distance) C4'-P energy: -59.189 bonds (distance) P-C4' energy: -66.299 flat angles C4'-P-C4' energy: -70.882 flat angles P-C4'-P energy: -50.391 tors. eta vs tors. theta energy: -90.985 Dist. restrs. and SS energy: 5.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1066.940816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.940816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.680763 (E_RNA) where: Base-Base interactions energy: -751.764 where: short stacking energy: -309.694 Base-Backbone interact. energy: -0.793 local terms energy: -316.124027 where: bonds (distance) C4'-P energy: -60.264 bonds (distance) P-C4' energy: -50.415 flat angles C4'-P-C4' energy: -64.737 flat angles P-C4'-P energy: -48.120 tors. eta vs tors. theta energy: -92.588 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: 4, replica: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1040.536816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.536816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.611480 (E_RNA) where: Base-Base interactions energy: -706.222 where: short stacking energy: -312.857 Base-Backbone interact. energy: -0.530 local terms energy: -339.859447 where: bonds (distance) C4'-P energy: -57.706 bonds (distance) P-C4' energy: -70.344 flat angles C4'-P-C4' energy: -72.803 flat angles P-C4'-P energy: -56.146 tors. eta vs tors. theta energy: -82.860 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: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -964.277108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.277108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.115437 (E_RNA) where: Base-Base interactions energy: -654.698 where: short stacking energy: -287.158 Base-Backbone interact. energy: 0.436 local terms energy: -311.853217 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -64.468 flat angles C4'-P-C4' energy: -71.629 flat angles P-C4'-P energy: -44.526 tors. eta vs tors. theta energy: -83.833 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: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -930.237171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.237171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.248168 (E_RNA) where: Base-Base interactions energy: -628.582 where: short stacking energy: -271.803 Base-Backbone interact. energy: 2.058 local terms energy: -308.723912 where: bonds (distance) C4'-P energy: -59.299 bonds (distance) P-C4' energy: -58.288 flat angles C4'-P-C4' energy: -64.094 flat angles P-C4'-P energy: -41.447 tors. eta vs tors. theta energy: -85.597 Dist. restrs. and SS energy: 5.011 (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: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -863.191774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.191774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.741210 (E_RNA) where: Base-Base interactions energy: -574.735 where: short stacking energy: -243.088 Base-Backbone interact. energy: -1.790 local terms energy: -295.215790 where: bonds (distance) C4'-P energy: -61.099 bonds (distance) P-C4' energy: -58.650 flat angles C4'-P-C4' energy: -72.524 flat angles P-C4'-P energy: -42.782 tors. eta vs tors. theta energy: -60.161 Dist. restrs. and SS energy: 8.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -863.078291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.078291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.973401 (E_RNA) where: Base-Base interactions energy: -580.735 where: short stacking energy: -235.523 Base-Backbone interact. energy: -2.330 local terms energy: -280.908272 where: bonds (distance) C4'-P energy: -45.535 bonds (distance) P-C4' energy: -57.278 flat angles C4'-P-C4' energy: -68.465 flat angles P-C4'-P energy: -40.342 tors. eta vs tors. theta energy: -69.288 Dist. restrs. and SS energy: 0.895 (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: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -756.102033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.102033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.515911 (E_RNA) where: Base-Base interactions energy: -516.036 where: short stacking energy: -198.619 Base-Backbone interact. energy: -2.550 local terms energy: -240.929333 where: bonds (distance) C4'-P energy: -57.114 bonds (distance) P-C4' energy: -56.246 flat angles C4'-P-C4' energy: -54.744 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 3.414 (S_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: 161 Temperature: 1.350000 Total energy: -727.753437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.753437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.225622 (E_RNA) where: Base-Base interactions energy: -514.415 where: short stacking energy: -206.879 Base-Backbone interact. energy: -0.685 local terms energy: -214.125833 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -47.280 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -47.778 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: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1154.484680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.484680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.354716 (E_RNA) where: Base-Base interactions energy: -795.028 where: short stacking energy: -353.653 Base-Backbone interact. energy: -0.236 local terms energy: -366.090085 where: bonds (distance) C4'-P energy: -70.156 bonds (distance) P-C4' energy: -61.942 flat angles C4'-P-C4' energy: -70.276 flat angles P-C4'-P energy: -54.482 tors. eta vs tors. theta energy: -109.233 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: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1086.703341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.703341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.019916 (E_RNA) where: Base-Base interactions energy: -756.650 where: short stacking energy: -297.047 Base-Backbone interact. energy: -1.326 local terms energy: -335.044734 where: bonds (distance) C4'-P energy: -61.005 bonds (distance) P-C4' energy: -75.333 flat angles C4'-P-C4' energy: -68.650 flat angles P-C4'-P energy: -45.023 tors. eta vs tors. theta energy: -85.034 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: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1078.593929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.593929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.533188 (E_RNA) where: Base-Base interactions energy: -746.870 where: short stacking energy: -316.888 Base-Backbone interact. energy: -0.182 local terms energy: -333.481598 where: bonds (distance) C4'-P energy: -59.204 bonds (distance) P-C4' energy: -63.629 flat angles C4'-P-C4' energy: -72.724 flat angles P-C4'-P energy: -43.978 tors. eta vs tors. theta energy: -93.947 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: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1018.117841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.117841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.383602 (E_RNA) where: Base-Base interactions energy: -709.772 where: short stacking energy: -300.141 Base-Backbone interact. energy: -0.346 local terms energy: -315.266202 where: bonds (distance) C4'-P energy: -60.990 bonds (distance) P-C4' energy: -61.668 flat angles C4'-P-C4' energy: -59.077 flat angles P-C4'-P energy: -44.324 tors. eta vs tors. theta energy: -89.207 Dist. restrs. and SS energy: 7.266 (S_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: 162 Temperature: 1.100000 Total energy: -923.139958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.139958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.925771 (E_RNA) where: Base-Base interactions energy: -632.478 where: short stacking energy: -282.214 Base-Backbone interact. energy: -1.188 local terms energy: -296.259522 where: bonds (distance) C4'-P energy: -61.229 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -70.113 flat angles P-C4'-P energy: -42.691 tors. eta vs tors. theta energy: -75.578 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: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -930.373664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.373664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.549851 (E_RNA) where: Base-Base interactions energy: -640.405 where: short stacking energy: -261.507 Base-Backbone interact. energy: -1.222 local terms energy: -290.923010 where: bonds (distance) C4'-P energy: -48.694 bonds (distance) P-C4' energy: -59.712 flat angles C4'-P-C4' energy: -71.209 flat angles P-C4'-P energy: -42.932 tors. eta vs tors. theta energy: -68.376 Dist. restrs. and SS energy: 2.176 (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: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -815.768582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.768582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.048310 (E_RNA) where: Base-Base interactions energy: -541.528 where: short stacking energy: -243.969 Base-Backbone interact. energy: 3.729 local terms energy: -279.249285 where: bonds (distance) C4'-P energy: -53.195 bonds (distance) P-C4' energy: -58.782 flat angles C4'-P-C4' energy: -61.583 flat angles P-C4'-P energy: -37.857 tors. eta vs tors. theta energy: -67.832 Dist. restrs. and SS energy: 1.280 (S_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: 162 Temperature: 1.250000 Total energy: -871.755214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.755214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.391609 (E_RNA) where: Base-Base interactions energy: -576.836 where: short stacking energy: -237.540 Base-Backbone interact. energy: -0.310 local terms energy: -301.245498 where: bonds (distance) C4'-P energy: -55.661 bonds (distance) P-C4' energy: -67.353 flat angles C4'-P-C4' energy: -67.732 flat angles P-C4'-P energy: -37.705 tors. eta vs tors. theta energy: -72.795 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: 9, replica: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -767.566873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.566873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.902347 (E_RNA) where: Base-Base interactions energy: -525.373 where: short stacking energy: -205.892 Base-Backbone interact. energy: -0.791 local terms energy: -247.738265 where: bonds (distance) C4'-P energy: -51.062 bonds (distance) P-C4' energy: -46.918 flat angles C4'-P-C4' energy: -56.711 flat angles P-C4'-P energy: -42.948 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 6.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -722.772427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.772427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.190728 (E_RNA) where: Base-Base interactions energy: -493.891 where: short stacking energy: -195.656 Base-Backbone interact. energy: 2.678 local terms energy: -233.978242 where: bonds (distance) C4'-P energy: -45.640 bonds (distance) P-C4' energy: -56.309 flat angles C4'-P-C4' energy: -47.704 flat angles P-C4'-P energy: -38.036 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: 2.418 (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: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1165.314676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.314676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.514251 (E_RNA) where: Base-Base interactions energy: -803.146 where: short stacking energy: -361.218 Base-Backbone interact. energy: -0.476 local terms energy: -368.892691 where: bonds (distance) C4'-P energy: -67.685 bonds (distance) P-C4' energy: -63.131 flat angles C4'-P-C4' energy: -81.028 flat angles P-C4'-P energy: -48.699 tors. eta vs tors. theta energy: -108.349 Dist. restrs. and SS energy: 7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1119.721848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.721848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.484824 (E_RNA) where: Base-Base interactions energy: -787.135 where: short stacking energy: -315.055 Base-Backbone interact. energy: -1.398 local terms energy: -337.952334 where: bonds (distance) C4'-P energy: -65.495 bonds (distance) P-C4' energy: -65.530 flat angles C4'-P-C4' energy: -75.125 flat angles P-C4'-P energy: -45.115 tors. eta vs tors. theta energy: -86.688 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: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1075.892899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.892899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.675363 (E_RNA) where: Base-Base interactions energy: -750.565 where: short stacking energy: -291.835 Base-Backbone interact. energy: 4.889 local terms energy: -331.999474 where: bonds (distance) C4'-P energy: -67.779 bonds (distance) P-C4' energy: -55.152 flat angles C4'-P-C4' energy: -68.847 flat angles P-C4'-P energy: -46.100 tors. eta vs tors. theta energy: -94.121 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. 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: -1016.754740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.754740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.141071 (E_RNA) where: Base-Base interactions energy: -699.604 where: short stacking energy: -308.969 Base-Backbone interact. energy: 2.223 local terms energy: -326.759818 where: bonds (distance) C4'-P energy: -59.761 bonds (distance) P-C4' energy: -61.157 flat angles C4'-P-C4' energy: -69.539 flat angles P-C4'-P energy: -46.972 tors. eta vs tors. theta energy: -89.330 Dist. restrs. and SS energy: 7.386 (S_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: -959.545743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.545743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.405715 (E_RNA) where: Base-Base interactions energy: -673.230 where: short stacking energy: -273.170 Base-Backbone interact. energy: -0.274 local terms energy: -292.900942 where: bonds (distance) C4'-P energy: -54.398 bonds (distance) P-C4' energy: -55.711 flat angles C4'-P-C4' energy: -66.713 flat angles P-C4'-P energy: -39.169 tors. eta vs tors. theta energy: -76.910 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: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -933.690072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.690072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.796832 (E_RNA) where: Base-Base interactions energy: -648.497 where: short stacking energy: -254.943 Base-Backbone interact. energy: 0.889 local terms energy: -288.188367 where: bonds (distance) C4'-P energy: -49.383 bonds (distance) P-C4' energy: -62.515 flat angles C4'-P-C4' energy: -60.852 flat angles P-C4'-P energy: -48.693 tors. eta vs tors. theta energy: -66.746 Dist. restrs. and SS energy: 2.107 (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: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -834.239606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.239606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.642675 (E_RNA) where: Base-Base interactions energy: -569.548 where: short stacking energy: -235.172 Base-Backbone interact. energy: -0.874 local terms energy: -264.220532 where: bonds (distance) C4'-P energy: -47.077 bonds (distance) P-C4' energy: -63.726 flat angles C4'-P-C4' energy: -62.165 flat angles P-C4'-P energy: -37.152 tors. eta vs tors. theta energy: -54.101 Dist. restrs. and SS energy: 0.403 (S_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: 163 Temperature: 1.250000 Total energy: -878.262238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.262238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.895501 (E_RNA) where: Base-Base interactions energy: -617.672 where: short stacking energy: -264.673 Base-Backbone interact. energy: 1.382 local terms energy: -268.605504 where: bonds (distance) C4'-P energy: -50.058 bonds (distance) P-C4' energy: -48.501 flat angles C4'-P-C4' energy: -65.193 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -67.279 Dist. restrs. and SS energy: 6.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -736.398569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.398569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.772746 (E_RNA) where: Base-Base interactions energy: -487.472 where: short stacking energy: -198.902 Base-Backbone interact. energy: -0.563 local terms energy: -254.736908 where: bonds (distance) C4'-P energy: -52.600 bonds (distance) P-C4' energy: -58.545 flat angles C4'-P-C4' energy: -63.931 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -50.256 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: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -742.204142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.204142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.592114 (E_RNA) where: Base-Base interactions energy: -514.870 where: short stacking energy: -216.599 Base-Backbone interact. energy: -0.891 local terms energy: -228.830525 where: bonds (distance) C4'-P energy: -50.009 bonds (distance) P-C4' energy: -48.630 flat angles C4'-P-C4' energy: -52.242 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -44.803 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: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1165.613827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.613827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.562024 (E_RNA) where: Base-Base interactions energy: -801.955 where: short stacking energy: -357.952 Base-Backbone interact. energy: -2.520 local terms energy: -367.087593 where: bonds (distance) C4'-P energy: -61.579 bonds (distance) P-C4' energy: -64.217 flat angles C4'-P-C4' energy: -74.694 flat angles P-C4'-P energy: -58.664 tors. eta vs tors. theta energy: -107.933 Dist. restrs. and SS energy: 5.948 (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: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1103.235628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.235628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.379815 (E_RNA) where: Base-Base interactions energy: -743.112 where: short stacking energy: -317.213 Base-Backbone interact. energy: -0.922 local terms energy: -365.345945 where: bonds (distance) C4'-P energy: -67.567 bonds (distance) P-C4' energy: -67.549 flat angles C4'-P-C4' energy: -79.387 flat angles P-C4'-P energy: -57.885 tors. eta vs tors. theta energy: -92.958 Dist. restrs. and SS energy: 6.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1066.317701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.317701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.127376 (E_RNA) where: Base-Base interactions energy: -735.563 where: short stacking energy: -293.437 Base-Backbone interact. energy: -1.155 local terms energy: -331.409105 where: bonds (distance) C4'-P energy: -59.463 bonds (distance) P-C4' energy: -64.751 flat angles C4'-P-C4' energy: -70.488 flat angles P-C4'-P energy: -49.384 tors. eta vs tors. theta energy: -87.322 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: 4, replica: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -983.075952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.075952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.520386 (E_RNA) where: Base-Base interactions energy: -685.180 where: short stacking energy: -294.599 Base-Backbone interact. energy: 0.475 local terms energy: -304.815343 where: bonds (distance) C4'-P energy: -57.141 bonds (distance) P-C4' energy: -57.079 flat angles C4'-P-C4' energy: -64.599 flat angles P-C4'-P energy: -45.152 tors. eta vs tors. theta energy: -80.843 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: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -953.271827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.271827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.188963 (E_RNA) where: Base-Base interactions energy: -636.614 where: short stacking energy: -268.153 Base-Backbone interact. energy: 0.599 local terms energy: -319.174025 where: bonds (distance) C4'-P energy: -65.891 bonds (distance) P-C4' energy: -60.925 flat angles C4'-P-C4' energy: -60.025 flat angles P-C4'-P energy: -50.066 tors. eta vs tors. theta energy: -82.267 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -899.073659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.073659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.003327 (E_RNA) where: Base-Base interactions energy: -630.969 where: short stacking energy: -260.762 Base-Backbone interact. energy: -1.369 local terms energy: -272.664868 where: bonds (distance) C4'-P energy: -51.878 bonds (distance) P-C4' energy: -61.206 flat angles C4'-P-C4' energy: -58.119 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -69.481 Dist. restrs. and SS energy: 5.930 (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: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -872.896298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.896298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.488113 (E_RNA) where: Base-Base interactions energy: -599.141 where: short stacking energy: -269.161 Base-Backbone interact. energy: -2.739 local terms energy: -272.607640 where: bonds (distance) C4'-P energy: -49.723 bonds (distance) P-C4' energy: -47.201 flat angles C4'-P-C4' energy: -62.577 flat angles P-C4'-P energy: -43.714 tors. eta vs tors. theta energy: -69.393 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: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -776.882293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.882293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.016221 (E_RNA) where: Base-Base interactions energy: -533.235 where: short stacking energy: -209.063 Base-Backbone interact. energy: 1.732 local terms energy: -253.513582 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -60.280 flat angles C4'-P-C4' energy: -52.624 flat angles P-C4'-P energy: -48.331 tors. eta vs tors. theta energy: -45.132 Dist. restrs. and SS energy: 8.134 (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: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -790.670275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.670275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.027541 (E_RNA) where: Base-Base interactions energy: -543.573 where: short stacking energy: -223.743 Base-Backbone interact. energy: -1.658 local terms energy: -247.796983 where: bonds (distance) C4'-P energy: -52.231 bonds (distance) P-C4' energy: -61.837 flat angles C4'-P-C4' energy: -56.846 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -52.559 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -724.833252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.833252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.520616 (E_RNA) where: Base-Base interactions energy: -487.757 where: short stacking energy: -195.935 Base-Backbone interact. energy: 0.875 local terms energy: -242.638414 where: bonds (distance) C4'-P energy: -52.794 bonds (distance) P-C4' energy: -49.149 flat angles C4'-P-C4' energy: -44.945 flat angles P-C4'-P energy: -38.322 tors. eta vs tors. theta energy: -57.429 Dist. restrs. and SS energy: 4.687 (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: 165 Temperature: 0.900000 Total energy: -1153.300432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.300432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.288874 (E_RNA) where: Base-Base interactions energy: -800.069 where: short stacking energy: -349.718 Base-Backbone interact. energy: -1.394 local terms energy: -357.826510 where: bonds (distance) C4'-P energy: -61.589 bonds (distance) P-C4' energy: -60.872 flat angles C4'-P-C4' energy: -78.186 flat angles P-C4'-P energy: -52.530 tors. eta vs tors. theta energy: -104.648 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: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1093.327058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.327058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.592987 (E_RNA) where: Base-Base interactions energy: -757.180 where: short stacking energy: -321.718 Base-Backbone interact. energy: 0.776 local terms energy: -343.188579 where: bonds (distance) C4'-P energy: -62.545 bonds (distance) P-C4' energy: -69.572 flat angles C4'-P-C4' energy: -73.758 flat angles P-C4'-P energy: -45.881 tors. eta vs tors. theta energy: -91.432 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: 165 Temperature: 1.000000 Total energy: -1074.391563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.391563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.258804 (E_RNA) where: Base-Base interactions energy: -739.224 where: short stacking energy: -298.912 Base-Backbone interact. energy: -0.617 local terms energy: -336.418079 where: bonds (distance) C4'-P energy: -69.411 bonds (distance) P-C4' energy: -59.312 flat angles C4'-P-C4' energy: -67.784 flat angles P-C4'-P energy: -47.645 tors. eta vs tors. theta energy: -92.266 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. 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: -980.859709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.859709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.400464 (E_RNA) where: Base-Base interactions energy: -670.416 where: short stacking energy: -294.257 Base-Backbone interact. energy: -0.563 local terms energy: -316.421541 where: bonds (distance) C4'-P energy: -60.769 bonds (distance) P-C4' energy: -64.476 flat angles C4'-P-C4' energy: -67.467 flat angles P-C4'-P energy: -41.364 tors. eta vs tors. theta energy: -82.345 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: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -928.220859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.220859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.029176 (E_RNA) where: Base-Base interactions energy: -643.689 where: short stacking energy: -274.883 Base-Backbone interact. energy: -0.394 local terms energy: -286.946051 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -64.777 flat angles C4'-P-C4' energy: -64.232 flat angles P-C4'-P energy: -45.900 tors. eta vs tors. theta energy: -73.602 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -894.591779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.591779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.877270 (E_RNA) where: Base-Base interactions energy: -608.410 where: short stacking energy: -241.608 Base-Backbone interact. energy: -1.100 local terms energy: -292.367608 where: bonds (distance) C4'-P energy: -57.048 bonds (distance) P-C4' energy: -61.626 flat angles C4'-P-C4' energy: -64.457 flat angles P-C4'-P energy: -37.465 tors. eta vs tors. theta energy: -71.771 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: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -845.444304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.444304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.592304 (E_RNA) where: Base-Base interactions energy: -576.711 where: short stacking energy: -239.322 Base-Backbone interact. energy: 1.293 local terms energy: -271.174231 where: bonds (distance) C4'-P energy: -50.090 bonds (distance) P-C4' energy: -60.050 flat angles C4'-P-C4' energy: -61.635 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -66.571 Dist. restrs. and SS energy: 1.148 (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: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -797.255498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.255498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.067994 (E_RNA) where: Base-Base interactions energy: -548.620 where: short stacking energy: -227.937 Base-Backbone interact. energy: -0.027 local terms energy: -253.421556 where: bonds (distance) C4'-P energy: -51.897 bonds (distance) P-C4' energy: -53.122 flat angles C4'-P-C4' energy: -58.493 flat angles P-C4'-P energy: -31.807 tors. eta vs tors. theta energy: -58.102 Dist. restrs. and SS energy: 4.812 (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: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -735.883278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.883278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.703530 (E_RNA) where: Base-Base interactions energy: -496.749 where: short stacking energy: -205.062 Base-Backbone interact. energy: -1.398 local terms energy: -240.556770 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -62.379 flat angles P-C4'-P energy: -48.253 tors. eta vs tors. theta energy: -43.254 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -713.613804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.613804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.933907 (E_RNA) where: Base-Base interactions energy: -495.993 where: short stacking energy: -203.743 Base-Backbone interact. energy: -1.747 local terms energy: -221.194235 where: bonds (distance) C4'-P energy: -50.585 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -53.168 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 5.320 (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: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1160.210107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.210107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.620387 (E_RNA) where: Base-Base interactions energy: -798.189 where: short stacking energy: -358.149 Base-Backbone interact. energy: -0.197 local terms energy: -367.234136 where: bonds (distance) C4'-P energy: -64.424 bonds (distance) P-C4' energy: -59.267 flat angles C4'-P-C4' energy: -76.910 flat angles P-C4'-P energy: -55.302 tors. eta vs tors. theta energy: -111.331 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: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1099.246900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.246900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.111021 (E_RNA) where: Base-Base interactions energy: -778.772 where: short stacking energy: -311.229 Base-Backbone interact. energy: 2.437 local terms energy: -328.775613 where: bonds (distance) C4'-P energy: -72.246 bonds (distance) P-C4' energy: -51.069 flat angles C4'-P-C4' energy: -66.113 flat angles P-C4'-P energy: -51.176 tors. eta vs tors. theta energy: -88.172 Dist. restrs. and SS energy: 5.864 (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: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1067.030162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.030162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.918151 (E_RNA) where: Base-Base interactions energy: -722.108 where: short stacking energy: -303.725 Base-Backbone interact. energy: -0.536 local terms energy: -346.274090 where: bonds (distance) C4'-P energy: -73.267 bonds (distance) P-C4' energy: -60.020 flat angles C4'-P-C4' energy: -73.414 flat angles P-C4'-P energy: -44.610 tors. eta vs tors. theta energy: -94.964 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: 4, replica: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -977.480216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.480216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.089310 (E_RNA) where: Base-Base interactions energy: -677.103 where: short stacking energy: -281.904 Base-Backbone interact. energy: -2.498 local terms energy: -304.488414 where: bonds (distance) C4'-P energy: -59.431 bonds (distance) P-C4' energy: -57.791 flat angles C4'-P-C4' energy: -68.817 flat angles P-C4'-P energy: -42.634 tors. eta vs tors. theta energy: -75.816 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: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -941.797845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.797845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.651591 (E_RNA) where: Base-Base interactions energy: -641.868 where: short stacking energy: -268.845 Base-Backbone interact. energy: -1.502 local terms energy: -300.281688 where: bonds (distance) C4'-P energy: -59.810 bonds (distance) P-C4' energy: -61.040 flat angles C4'-P-C4' energy: -63.589 flat angles P-C4'-P energy: -46.555 tors. eta vs tors. theta energy: -69.289 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: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -927.975862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.975862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.878546 (E_RNA) where: Base-Base interactions energy: -644.674 where: short stacking energy: -277.041 Base-Backbone interact. energy: -2.831 local terms energy: -287.373186 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -67.784 flat angles C4'-P-C4' energy: -67.668 flat angles P-C4'-P energy: -44.760 tors. eta vs tors. theta energy: -66.143 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: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -869.227153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.227153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.325733 (E_RNA) where: Base-Base interactions energy: -590.910 where: short stacking energy: -257.112 Base-Backbone interact. energy: -0.478 local terms energy: -278.937480 where: bonds (distance) C4'-P energy: -51.818 bonds (distance) P-C4' energy: -53.895 flat angles C4'-P-C4' energy: -69.153 flat angles P-C4'-P energy: -44.774 tors. eta vs tors. theta energy: -59.297 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -814.013530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.013530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.756626 (E_RNA) where: Base-Base interactions energy: -562.836 where: short stacking energy: -238.124 Base-Backbone interact. energy: 0.213 local terms energy: -253.134127 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -63.312 flat angles C4'-P-C4' energy: -51.904 flat angles P-C4'-P energy: -37.003 tors. eta vs tors. theta energy: -59.854 Dist. restrs. and SS energy: 1.743 (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: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -741.285808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.285808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.298968 (E_RNA) where: Base-Base interactions energy: -506.364 where: short stacking energy: -214.756 Base-Backbone interact. energy: 0.216 local terms energy: -238.150908 where: bonds (distance) C4'-P energy: -49.117 bonds (distance) P-C4' energy: -43.839 flat angles C4'-P-C4' energy: -52.381 flat angles P-C4'-P energy: -41.014 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 3.013 (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: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -722.501265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.501265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.497387 (E_RNA) where: Base-Base interactions energy: -488.200 where: short stacking energy: -199.062 Base-Backbone interact. energy: -0.854 local terms energy: -240.442621 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -59.419 flat angles C4'-P-C4' energy: -56.867 flat angles P-C4'-P energy: -37.158 tors. eta vs tors. theta energy: -42.312 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: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1158.005926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.005926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.978580 (E_RNA) where: Base-Base interactions energy: -802.364 where: short stacking energy: -347.906 Base-Backbone interact. energy: -0.306 local terms energy: -362.309062 where: bonds (distance) C4'-P energy: -63.848 bonds (distance) P-C4' energy: -64.875 flat angles C4'-P-C4' energy: -75.363 flat angles P-C4'-P energy: -46.314 tors. eta vs tors. theta energy: -111.909 Dist. restrs. and SS energy: 6.973 (S_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: -1112.078629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.078629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.579537 (E_RNA) where: Base-Base interactions energy: -768.084 where: short stacking energy: -316.848 Base-Backbone interact. energy: -1.607 local terms energy: -348.889407 where: bonds (distance) C4'-P energy: -58.329 bonds (distance) P-C4' energy: -66.364 flat angles C4'-P-C4' energy: -80.239 flat angles P-C4'-P energy: -53.675 tors. eta vs tors. theta energy: -90.283 Dist. restrs. and SS energy: 6.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1057.319434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.319434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.895527 (E_RNA) where: Base-Base interactions energy: -733.681 where: short stacking energy: -312.465 Base-Backbone interact. energy: -0.078 local terms energy: -325.136745 where: bonds (distance) C4'-P energy: -52.904 bonds (distance) P-C4' energy: -58.717 flat angles C4'-P-C4' energy: -65.943 flat angles P-C4'-P energy: -51.722 tors. eta vs tors. theta energy: -95.851 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: 4, replica: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -959.593720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.593720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.416160 (E_RNA) where: Base-Base interactions energy: -658.154 where: short stacking energy: -292.675 Base-Backbone interact. energy: -1.590 local terms energy: -306.671927 where: bonds (distance) C4'-P energy: -58.839 bonds (distance) P-C4' energy: -56.856 flat angles C4'-P-C4' energy: -55.696 flat angles P-C4'-P energy: -49.335 tors. eta vs tors. theta energy: -85.947 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: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -932.519647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.519647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.129543 (E_RNA) where: Base-Base interactions energy: -630.599 where: short stacking energy: -257.266 Base-Backbone interact. energy: -1.234 local terms energy: -302.296727 where: bonds (distance) C4'-P energy: -60.764 bonds (distance) P-C4' energy: -57.221 flat angles C4'-P-C4' energy: -68.372 flat angles P-C4'-P energy: -40.737 tors. eta vs tors. theta energy: -75.203 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: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -930.949938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.949938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.295658 (E_RNA) where: Base-Base interactions energy: -625.407 where: short stacking energy: -268.397 Base-Backbone interact. energy: -0.293 local terms energy: -310.596323 where: bonds (distance) C4'-P energy: -58.278 bonds (distance) P-C4' energy: -59.831 flat angles C4'-P-C4' energy: -68.841 flat angles P-C4'-P energy: -46.754 tors. eta vs tors. theta energy: -76.891 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -855.148183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.148183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.143751 (E_RNA) where: Base-Base interactions energy: -575.545 where: short stacking energy: -252.484 Base-Backbone interact. energy: 0.155 local terms energy: -280.753913 where: bonds (distance) C4'-P energy: -54.663 bonds (distance) P-C4' energy: -55.322 flat angles C4'-P-C4' energy: -63.956 flat angles P-C4'-P energy: -41.804 tors. eta vs tors. theta energy: -65.008 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -831.094392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.094392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.222494 (E_RNA) where: Base-Base interactions energy: -551.321 where: short stacking energy: -225.131 Base-Backbone interact. energy: -1.793 local terms energy: -280.108526 where: bonds (distance) C4'-P energy: -59.607 bonds (distance) P-C4' energy: -56.779 flat angles C4'-P-C4' energy: -63.186 flat angles P-C4'-P energy: -35.118 tors. eta vs tors. theta energy: -65.418 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: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -716.300868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.300868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.556717 (E_RNA) where: Base-Base interactions energy: -480.844 where: short stacking energy: -201.752 Base-Backbone interact. energy: 0.614 local terms energy: -239.326442 where: bonds (distance) C4'-P energy: -48.368 bonds (distance) P-C4' energy: -59.963 flat angles C4'-P-C4' energy: -60.518 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 3.256 (S_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: 167 Temperature: 1.350000 Total energy: -715.465493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.465493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.108333 (E_RNA) where: Base-Base interactions energy: -491.718 where: short stacking energy: -206.961 Base-Backbone interact. energy: -1.444 local terms energy: -227.946149 where: bonds (distance) C4'-P energy: -46.852 bonds (distance) P-C4' energy: -52.043 flat angles C4'-P-C4' energy: -47.613 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 5.643 (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: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1154.079830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.079830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.642794 (E_RNA) where: Base-Base interactions energy: -796.212 where: short stacking energy: -349.298 Base-Backbone interact. energy: -0.267 local terms energy: -363.163884 where: bonds (distance) C4'-P energy: -66.134 bonds (distance) P-C4' energy: -60.198 flat angles C4'-P-C4' energy: -76.268 flat angles P-C4'-P energy: -57.838 tors. eta vs tors. theta energy: -102.725 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: 2, replica: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1094.961687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.961687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.932888 (E_RNA) where: Base-Base interactions energy: -771.732 where: short stacking energy: -322.769 Base-Backbone interact. energy: -0.452 local terms energy: -328.749337 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -61.437 flat angles C4'-P-C4' energy: -73.587 flat angles P-C4'-P energy: -56.469 tors. eta vs tors. theta energy: -94.174 Dist. restrs. and SS energy: 5.971 (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: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1072.155407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.155407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.653621 (E_RNA) where: Base-Base interactions energy: -730.455 where: short stacking energy: -314.237 Base-Backbone interact. energy: -0.815 local terms energy: -343.384092 where: bonds (distance) C4'-P energy: -63.527 bonds (distance) P-C4' energy: -66.883 flat angles C4'-P-C4' energy: -74.896 flat angles P-C4'-P energy: -49.932 tors. eta vs tors. theta energy: -88.147 Dist. restrs. and SS energy: 2.498 (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: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -980.010851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.010851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.427523 (E_RNA) where: Base-Base interactions energy: -676.718 where: short stacking energy: -297.421 Base-Backbone interact. energy: -0.736 local terms energy: -309.973003 where: bonds (distance) C4'-P energy: -55.396 bonds (distance) P-C4' energy: -62.004 flat angles C4'-P-C4' energy: -67.859 flat angles P-C4'-P energy: -44.540 tors. eta vs tors. theta energy: -80.173 Dist. restrs. and SS energy: 7.417 (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: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -942.767342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.767342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.238521 (E_RNA) where: Base-Base interactions energy: -636.126 where: short stacking energy: -278.005 Base-Backbone interact. energy: 0.795 local terms energy: -313.907405 where: bonds (distance) C4'-P energy: -60.783 bonds (distance) P-C4' energy: -59.773 flat angles C4'-P-C4' energy: -66.135 flat angles P-C4'-P energy: -49.290 tors. eta vs tors. theta energy: -77.926 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: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -931.147529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.147529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.790749 (E_RNA) where: Base-Base interactions energy: -648.660 where: short stacking energy: -272.426 Base-Backbone interact. energy: -1.592 local terms energy: -287.539394 where: bonds (distance) C4'-P energy: -55.900 bonds (distance) P-C4' energy: -60.047 flat angles C4'-P-C4' energy: -58.759 flat angles P-C4'-P energy: -42.096 tors. eta vs tors. theta energy: -70.737 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: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -830.029838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.029838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.544438 (E_RNA) where: Base-Base interactions energy: -538.302 where: short stacking energy: -226.997 Base-Backbone interact. energy: 0.325 local terms energy: -293.568126 where: bonds (distance) C4'-P energy: -68.732 bonds (distance) P-C4' energy: -55.833 flat angles C4'-P-C4' energy: -58.374 flat angles P-C4'-P energy: -52.620 tors. eta vs tors. theta energy: -58.008 Dist. restrs. and SS energy: 1.515 (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: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -795.813481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.813481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.173971 (E_RNA) where: Base-Base interactions energy: -537.027 where: short stacking energy: -222.035 Base-Backbone interact. energy: -2.075 local terms energy: -259.072031 where: bonds (distance) C4'-P energy: -58.065 bonds (distance) P-C4' energy: -62.566 flat angles C4'-P-C4' energy: -56.645 flat angles P-C4'-P energy: -29.742 tors. eta vs tors. theta energy: -52.054 Dist. restrs. and SS energy: 2.360 (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: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -757.559794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.559794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.107204 (E_RNA) where: Base-Base interactions energy: -505.445 where: short stacking energy: -215.447 Base-Backbone interact. energy: -0.309 local terms energy: -253.353069 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -58.324 flat angles C4'-P-C4' energy: -55.553 flat angles P-C4'-P energy: -43.888 tors. eta vs tors. theta energy: -48.200 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: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -733.478443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.478443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.750239 (E_RNA) where: Base-Base interactions energy: -507.664 where: short stacking energy: -204.687 Base-Backbone interact. energy: 3.989 local terms energy: -231.075765 where: bonds (distance) C4'-P energy: -42.538 bonds (distance) P-C4' energy: -55.049 flat angles C4'-P-C4' energy: -59.094 flat angles P-C4'-P energy: -31.777 tors. eta vs tors. theta energy: -42.618 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1175.835452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.835452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.541493 (E_RNA) where: Base-Base interactions energy: -811.209 where: short stacking energy: -358.142 Base-Backbone interact. energy: -0.091 local terms energy: -371.241780 where: bonds (distance) C4'-P energy: -65.999 bonds (distance) P-C4' energy: -63.154 flat angles C4'-P-C4' energy: -76.146 flat angles P-C4'-P energy: -55.077 tors. eta vs tors. theta energy: -110.866 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: 169 Temperature: 0.950000 Total energy: -1088.815291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.815291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.910807 (E_RNA) where: Base-Base interactions energy: -771.378 where: short stacking energy: -310.683 Base-Backbone interact. energy: -1.000 local terms energy: -322.532880 where: bonds (distance) C4'-P energy: -54.373 bonds (distance) P-C4' energy: -64.860 flat angles C4'-P-C4' energy: -65.387 flat angles P-C4'-P energy: -48.824 tors. eta vs tors. theta energy: -89.088 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: 3, replica: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1064.247087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.247087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.910312 (E_RNA) where: Base-Base interactions energy: -743.177 where: short stacking energy: -298.436 Base-Backbone interact. energy: -0.847 local terms energy: -321.886506 where: bonds (distance) C4'-P energy: -53.865 bonds (distance) P-C4' energy: -63.619 flat angles C4'-P-C4' energy: -72.431 flat angles P-C4'-P energy: -42.120 tors. eta vs tors. theta energy: -89.852 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: 4, replica: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -972.263802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.263802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.083478 (E_RNA) where: Base-Base interactions energy: -681.276 where: short stacking energy: -298.815 Base-Backbone interact. energy: -1.217 local terms energy: -296.590336 where: bonds (distance) C4'-P energy: -54.279 bonds (distance) P-C4' energy: -50.565 flat angles C4'-P-C4' energy: -66.821 flat angles P-C4'-P energy: -43.434 tors. eta vs tors. theta energy: -81.491 Dist. restrs. and SS energy: 6.820 (S_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: 169 Temperature: 1.100000 Total energy: -932.225911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.225911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.747430 (E_RNA) where: Base-Base interactions energy: -638.951 where: short stacking energy: -280.246 Base-Backbone interact. energy: -1.568 local terms energy: -295.228034 where: bonds (distance) C4'-P energy: -48.762 bonds (distance) P-C4' energy: -60.120 flat angles C4'-P-C4' energy: -71.164 flat angles P-C4'-P energy: -41.845 tors. eta vs tors. theta energy: -73.337 Dist. restrs. and SS energy: 3.522 (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: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -910.530479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.530479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.917338 (E_RNA) where: Base-Base interactions energy: -631.062 where: short stacking energy: -271.300 Base-Backbone interact. energy: -0.187 local terms energy: -284.668811 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -58.163 flat angles C4'-P-C4' energy: -69.344 flat angles P-C4'-P energy: -40.908 tors. eta vs tors. theta energy: -71.072 Dist. restrs. and SS energy: 5.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -839.466481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.466481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.941231 (E_RNA) where: Base-Base interactions energy: -560.035 where: short stacking energy: -233.700 Base-Backbone interact. energy: 1.521 local terms energy: -281.427295 where: bonds (distance) C4'-P energy: -62.544 bonds (distance) P-C4' energy: -56.086 flat angles C4'-P-C4' energy: -62.995 flat angles P-C4'-P energy: -41.698 tors. eta vs tors. theta energy: -58.105 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: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -770.854253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.854253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.397898 (E_RNA) where: Base-Base interactions energy: -543.645 where: short stacking energy: -235.049 Base-Backbone interact. energy: 0.788 local terms energy: -230.541703 where: bonds (distance) C4'-P energy: -56.018 bonds (distance) P-C4' energy: -48.692 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -37.456 tors. eta vs tors. theta energy: -46.639 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: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -787.798452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.798452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.431948 (E_RNA) where: Base-Base interactions energy: -548.339 where: short stacking energy: -238.560 Base-Backbone interact. energy: -1.394 local terms energy: -242.698953 where: bonds (distance) C4'-P energy: -47.441 bonds (distance) P-C4' energy: -60.182 flat angles C4'-P-C4' energy: -45.951 flat angles P-C4'-P energy: -32.537 tors. eta vs tors. theta energy: -56.588 Dist. restrs. and SS energy: 4.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -709.141910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.141910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.084324 (E_RNA) where: Base-Base interactions energy: -476.537 where: short stacking energy: -195.286 Base-Backbone interact. energy: -1.895 local terms energy: -240.652170 where: bonds (distance) C4'-P energy: -44.094 bonds (distance) P-C4' energy: -52.347 flat angles C4'-P-C4' energy: -59.284 flat angles P-C4'-P energy: -41.501 tors. eta vs tors. theta energy: -43.426 Dist. restrs. and SS energy: 9.942 (S_DIST_RNA) chem. 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: -1148.972239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.972239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.194873 (E_RNA) where: Base-Base interactions energy: -817.978 where: short stacking energy: -346.527 Base-Backbone interact. energy: -0.554 local terms energy: -336.662780 where: bonds (distance) C4'-P energy: -56.001 bonds (distance) P-C4' energy: -70.371 flat angles C4'-P-C4' energy: -68.061 flat angles P-C4'-P energy: -44.627 tors. eta vs tors. theta energy: -97.603 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: 2, replica: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1097.989715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.989715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.323342 (E_RNA) where: Base-Base interactions energy: -764.801 where: short stacking energy: -314.345 Base-Backbone interact. energy: -0.754 local terms energy: -337.768554 where: bonds (distance) C4'-P energy: -64.365 bonds (distance) P-C4' energy: -56.876 flat angles C4'-P-C4' energy: -69.916 flat angles P-C4'-P energy: -52.976 tors. eta vs tors. theta energy: -93.636 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: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1051.002649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.002649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.501366 (E_RNA) where: Base-Base interactions energy: -718.604 where: short stacking energy: -295.370 Base-Backbone interact. energy: 0.199 local terms energy: -334.095651 where: bonds (distance) C4'-P energy: -67.074 bonds (distance) P-C4' energy: -60.453 flat angles C4'-P-C4' energy: -68.479 flat angles P-C4'-P energy: -46.276 tors. eta vs tors. theta energy: -91.814 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: 4, replica: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1002.063924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.063924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.403357 (E_RNA) where: Base-Base interactions energy: -669.636 where: short stacking energy: -300.230 Base-Backbone interact. energy: -0.911 local terms energy: -338.856722 where: bonds (distance) C4'-P energy: -63.780 bonds (distance) P-C4' energy: -53.224 flat angles C4'-P-C4' energy: -81.958 flat angles P-C4'-P energy: -56.595 tors. eta vs tors. theta energy: -83.300 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: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -956.122195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.122195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.968516 (E_RNA) where: Base-Base interactions energy: -656.998 where: short stacking energy: -276.896 Base-Backbone interact. energy: 1.171 local terms energy: -303.142080 where: bonds (distance) C4'-P energy: -56.144 bonds (distance) P-C4' energy: -55.875 flat angles C4'-P-C4' energy: -65.785 flat angles P-C4'-P energy: -50.353 tors. eta vs tors. theta energy: -74.985 Dist. restrs. and SS energy: 2.846 (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: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -927.044491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.044491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.375319 (E_RNA) where: Base-Base interactions energy: -643.696 where: short stacking energy: -272.331 Base-Backbone interact. energy: -0.496 local terms energy: -289.184212 where: bonds (distance) C4'-P energy: -58.548 bonds (distance) P-C4' energy: -52.443 flat angles C4'-P-C4' energy: -70.002 flat angles P-C4'-P energy: -36.195 tors. eta vs tors. theta energy: -71.997 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: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -846.840213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.840213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.934466 (E_RNA) where: Base-Base interactions energy: -585.408 where: short stacking energy: -231.667 Base-Backbone interact. energy: -0.818 local terms energy: -261.708238 where: bonds (distance) C4'-P energy: -50.061 bonds (distance) P-C4' energy: -53.818 flat angles C4'-P-C4' energy: -60.116 flat angles P-C4'-P energy: -42.768 tors. eta vs tors. theta energy: -54.944 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -807.829890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.829890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.381570 (E_RNA) where: Base-Base interactions energy: -549.062 where: short stacking energy: -222.954 Base-Backbone interact. energy: -0.688 local terms energy: -258.631903 where: bonds (distance) C4'-P energy: -45.055 bonds (distance) P-C4' energy: -49.863 flat angles C4'-P-C4' energy: -65.324 flat angles P-C4'-P energy: -42.901 tors. eta vs tors. theta energy: -55.489 Dist. restrs. and SS energy: 0.552 (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: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -795.512823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.512823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.295401 (E_RNA) where: Base-Base interactions energy: -563.969 where: short stacking energy: -233.549 Base-Backbone interact. energy: -0.875 local terms energy: -235.451217 where: bonds (distance) C4'-P energy: -66.058 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -50.616 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -57.576 Dist. restrs. and SS energy: 4.783 (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: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -724.119913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.119913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.358998 (E_RNA) where: Base-Base interactions energy: -498.814 where: short stacking energy: -205.007 Base-Backbone interact. energy: 3.326 local terms energy: -230.871149 where: bonds (distance) C4'-P energy: -43.775 bonds (distance) P-C4' energy: -47.253 flat angles C4'-P-C4' energy: -56.307 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -51.889 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. 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: -1147.064434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.064434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.706959 (E_RNA) where: Base-Base interactions energy: -804.047 where: short stacking energy: -351.307 Base-Backbone interact. energy: -1.111 local terms energy: -348.549598 where: bonds (distance) C4'-P energy: -62.154 bonds (distance) P-C4' energy: -66.127 flat angles C4'-P-C4' energy: -74.405 flat angles P-C4'-P energy: -45.249 tors. eta vs tors. theta energy: -100.615 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: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1082.723888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.723888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.906285 (E_RNA) where: Base-Base interactions energy: -752.881 where: short stacking energy: -315.225 Base-Backbone interact. energy: -0.711 local terms energy: -336.314700 where: bonds (distance) C4'-P energy: -60.561 bonds (distance) P-C4' energy: -61.737 flat angles C4'-P-C4' energy: -67.911 flat angles P-C4'-P energy: -50.939 tors. eta vs tors. theta energy: -95.167 Dist. restrs. and SS energy: 7.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1065.585706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.585706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.871797 (E_RNA) where: Base-Base interactions energy: -740.589 where: short stacking energy: -310.914 Base-Backbone interact. energy: 0.380 local terms energy: -326.663022 where: bonds (distance) C4'-P energy: -63.400 bonds (distance) P-C4' energy: -54.786 flat angles C4'-P-C4' energy: -73.784 flat angles P-C4'-P energy: -44.323 tors. eta vs tors. theta energy: -90.371 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: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -964.345460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.345460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.314848 (E_RNA) where: Base-Base interactions energy: -645.938 where: short stacking energy: -280.648 Base-Backbone interact. energy: 0.338 local terms energy: -325.714204 where: bonds (distance) C4'-P energy: -70.015 bonds (distance) P-C4' energy: -52.970 flat angles C4'-P-C4' energy: -76.384 flat angles P-C4'-P energy: -47.395 tors. eta vs tors. theta energy: -78.949 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: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -936.433108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.433108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.531560 (E_RNA) where: Base-Base interactions energy: -638.224 where: short stacking energy: -264.225 Base-Backbone interact. energy: -2.159 local terms energy: -298.148395 where: bonds (distance) C4'-P energy: -56.060 bonds (distance) P-C4' energy: -48.009 flat angles C4'-P-C4' energy: -66.227 flat angles P-C4'-P energy: -51.553 tors. eta vs tors. theta energy: -76.299 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: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -922.650880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.650880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.682768 (E_RNA) where: Base-Base interactions energy: -634.044 where: short stacking energy: -262.134 Base-Backbone interact. energy: -1.087 local terms energy: -294.551998 where: bonds (distance) C4'-P energy: -55.208 bonds (distance) P-C4' energy: -57.543 flat angles C4'-P-C4' energy: -67.787 flat angles P-C4'-P energy: -43.401 tors. eta vs tors. theta energy: -70.613 Dist. restrs. and SS energy: 7.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -847.143042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.143042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.915919 (E_RNA) where: Base-Base interactions energy: -569.332 where: short stacking energy: -240.592 Base-Backbone interact. energy: -1.160 local terms energy: -285.424265 where: bonds (distance) C4'-P energy: -55.436 bonds (distance) P-C4' energy: -57.326 flat angles C4'-P-C4' energy: -65.059 flat angles P-C4'-P energy: -44.114 tors. eta vs tors. theta energy: -63.490 Dist. restrs. and SS energy: 8.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -822.607806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.607806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.385709 (E_RNA) where: Base-Base interactions energy: -564.093 where: short stacking energy: -243.280 Base-Backbone interact. energy: -1.540 local terms energy: -259.751915 where: bonds (distance) C4'-P energy: -42.206 bonds (distance) P-C4' energy: -52.671 flat angles C4'-P-C4' energy: -53.767 flat angles P-C4'-P energy: -50.634 tors. eta vs tors. theta energy: -60.474 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: 171 Temperature: 1.300000 Total energy: -739.494000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.494000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.677128 (E_RNA) where: Base-Base interactions energy: -482.363 where: short stacking energy: -185.199 Base-Backbone interact. energy: 0.163 local terms energy: -260.477662 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -58.254 flat angles C4'-P-C4' energy: -59.565 flat angles P-C4'-P energy: -47.485 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -729.366353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.366353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.075011 (E_RNA) where: Base-Base interactions energy: -491.156 where: short stacking energy: -204.606 Base-Backbone interact. energy: 0.124 local terms energy: -245.042692 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -61.503 flat angles C4'-P-C4' energy: -59.156 flat angles P-C4'-P energy: -39.969 tors. eta vs tors. theta energy: -38.074 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: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1145.631988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.631988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.816427 (E_RNA) where: Base-Base interactions energy: -784.075 where: short stacking energy: -344.223 Base-Backbone interact. energy: -1.215 local terms energy: -366.526281 where: bonds (distance) C4'-P energy: -62.888 bonds (distance) P-C4' energy: -66.062 flat angles C4'-P-C4' energy: -75.352 flat angles P-C4'-P energy: -54.964 tors. eta vs tors. theta energy: -107.260 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: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1085.216275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.216275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.152826 (E_RNA) where: Base-Base interactions energy: -746.467 where: short stacking energy: -311.027 Base-Backbone interact. energy: -1.088 local terms energy: -344.597645 where: bonds (distance) C4'-P energy: -64.176 bonds (distance) P-C4' energy: -65.038 flat angles C4'-P-C4' energy: -67.881 flat angles P-C4'-P energy: -55.870 tors. eta vs tors. theta energy: -91.633 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: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1062.474980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.474980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.841467 (E_RNA) where: Base-Base interactions energy: -739.444 where: short stacking energy: -324.663 Base-Backbone interact. energy: 0.149 local terms energy: -324.546303 where: bonds (distance) C4'-P energy: -56.143 bonds (distance) P-C4' energy: -59.523 flat angles C4'-P-C4' energy: -67.567 flat angles P-C4'-P energy: -41.988 tors. eta vs tors. theta energy: -99.324 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: 4, replica: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -961.917820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.917820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.024723 (E_RNA) where: Base-Base interactions energy: -659.278 where: short stacking energy: -280.492 Base-Backbone interact. energy: 1.401 local terms energy: -310.148105 where: bonds (distance) C4'-P energy: -52.274 bonds (distance) P-C4' energy: -57.685 flat angles C4'-P-C4' energy: -76.450 flat angles P-C4'-P energy: -45.762 tors. eta vs tors. theta energy: -77.978 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: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -931.125064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.125064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.645226 (E_RNA) where: Base-Base interactions energy: -634.264 where: short stacking energy: -267.117 Base-Backbone interact. energy: -2.493 local terms energy: -297.888243 where: bonds (distance) C4'-P energy: -58.901 bonds (distance) P-C4' energy: -58.292 flat angles C4'-P-C4' energy: -62.454 flat angles P-C4'-P energy: -43.915 tors. eta vs tors. theta energy: -74.326 Dist. restrs. and SS energy: 3.520 (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: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -901.818024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.818024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.639421 (E_RNA) where: Base-Base interactions energy: -626.874 where: short stacking energy: -265.125 Base-Backbone interact. energy: -0.158 local terms energy: -282.607762 where: bonds (distance) C4'-P energy: -55.568 bonds (distance) P-C4' energy: -49.073 flat angles C4'-P-C4' energy: -69.452 flat angles P-C4'-P energy: -35.439 tors. eta vs tors. theta energy: -73.076 Dist. restrs. and SS energy: 7.821 (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: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -838.383523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.383523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.856443 (E_RNA) where: Base-Base interactions energy: -565.532 where: short stacking energy: -247.055 Base-Backbone interact. energy: 0.315 local terms energy: -275.638989 where: bonds (distance) C4'-P energy: -55.107 bonds (distance) P-C4' energy: -64.824 flat angles C4'-P-C4' energy: -57.540 flat angles P-C4'-P energy: -43.446 tors. eta vs tors. theta energy: -54.723 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -830.374692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.374692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.798026 (E_RNA) where: Base-Base interactions energy: -559.581 where: short stacking energy: -235.793 Base-Backbone interact. energy: -1.564 local terms energy: -271.652368 where: bonds (distance) C4'-P energy: -61.967 bonds (distance) P-C4' energy: -62.454 flat angles C4'-P-C4' energy: -55.958 flat angles P-C4'-P energy: -38.686 tors. eta vs tors. theta energy: -52.587 Dist. restrs. and SS energy: 2.423 (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: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -749.102305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.102305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.953567 (E_RNA) where: Base-Base interactions energy: -508.243 where: short stacking energy: -211.103 Base-Backbone interact. energy: 0.619 local terms energy: -242.329359 where: bonds (distance) C4'-P energy: -58.326 bonds (distance) P-C4' energy: -45.633 flat angles C4'-P-C4' energy: -51.790 flat angles P-C4'-P energy: -37.478 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -706.525147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.525147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.186112 (E_RNA) where: Base-Base interactions energy: -478.185 where: short stacking energy: -192.022 Base-Backbone interact. energy: -1.424 local terms energy: -230.577232 where: bonds (distance) C4'-P energy: -51.716 bonds (distance) P-C4' energy: -50.520 flat angles C4'-P-C4' energy: -48.452 flat angles P-C4'-P energy: -39.285 tors. eta vs tors. theta energy: -40.604 Dist. restrs. and SS energy: 3.661 (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: 173 Temperature: 0.900000 Total energy: -1155.106192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.106192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.358316 (E_RNA) where: Base-Base interactions energy: -799.233 where: short stacking energy: -339.708 Base-Backbone interact. energy: -0.702 local terms energy: -360.423362 where: bonds (distance) C4'-P energy: -64.438 bonds (distance) P-C4' energy: -71.016 flat angles C4'-P-C4' energy: -72.783 flat angles P-C4'-P energy: -45.655 tors. eta vs tors. theta energy: -106.532 Dist. restrs. and SS energy: 5.252 (S_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: 173 Temperature: 0.950000 Total energy: -1076.698929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.698929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.010172 (E_RNA) where: Base-Base interactions energy: -750.450 where: short stacking energy: -310.222 Base-Backbone interact. energy: -0.521 local terms energy: -332.039476 where: bonds (distance) C4'-P energy: -51.846 bonds (distance) P-C4' energy: -68.439 flat angles C4'-P-C4' energy: -70.910 flat angles P-C4'-P energy: -47.250 tors. eta vs tors. theta energy: -93.594 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: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1063.541800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.541800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.162128 (E_RNA) where: Base-Base interactions energy: -737.646 where: short stacking energy: -301.729 Base-Backbone interact. energy: -2.201 local terms energy: -325.314482 where: bonds (distance) C4'-P energy: -60.504 bonds (distance) P-C4' energy: -57.916 flat angles C4'-P-C4' energy: -73.752 flat angles P-C4'-P energy: -51.117 tors. eta vs tors. theta energy: -82.026 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: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1000.821951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.821951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.763592 (E_RNA) where: Base-Base interactions energy: -682.047 where: short stacking energy: -290.348 Base-Backbone interact. energy: -1.188 local terms energy: -324.528606 where: bonds (distance) C4'-P energy: -59.926 bonds (distance) P-C4' energy: -59.386 flat angles C4'-P-C4' energy: -70.618 flat angles P-C4'-P energy: -49.235 tors. eta vs tors. theta energy: -85.364 Dist. restrs. and SS energy: 6.942 (S_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: 173 Temperature: 1.100000 Total energy: -950.817621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.817621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.455467 (E_RNA) where: Base-Base interactions energy: -643.593 where: short stacking energy: -256.606 Base-Backbone interact. energy: -1.444 local terms energy: -309.418936 where: bonds (distance) C4'-P energy: -66.168 bonds (distance) P-C4' energy: -63.557 flat angles C4'-P-C4' energy: -63.436 flat angles P-C4'-P energy: -40.936 tors. eta vs tors. theta energy: -75.322 Dist. restrs. and SS energy: 3.638 (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: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -907.068630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.068630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.557351 (E_RNA) where: Base-Base interactions energy: -620.504 where: short stacking energy: -275.363 Base-Backbone interact. energy: -2.420 local terms energy: -290.632711 where: bonds (distance) C4'-P energy: -57.936 bonds (distance) P-C4' energy: -62.770 flat angles C4'-P-C4' energy: -66.489 flat angles P-C4'-P energy: -43.413 tors. eta vs tors. theta energy: -60.025 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: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -845.356454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.356454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.646648 (E_RNA) where: Base-Base interactions energy: -568.434 where: short stacking energy: -242.201 Base-Backbone interact. energy: -0.908 local terms energy: -281.305260 where: bonds (distance) C4'-P energy: -58.680 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -61.825 flat angles P-C4'-P energy: -36.403 tors. eta vs tors. theta energy: -76.963 Dist. restrs. and SS energy: 5.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -822.281083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.281083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.982061 (E_RNA) where: Base-Base interactions energy: -570.152 where: short stacking energy: -219.794 Base-Backbone interact. energy: 0.269 local terms energy: -254.098731 where: bonds (distance) C4'-P energy: -51.476 bonds (distance) P-C4' energy: -54.723 flat angles C4'-P-C4' energy: -61.626 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -61.406 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: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -807.267005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.267005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.007988 (E_RNA) where: Base-Base interactions energy: -543.826 where: short stacking energy: -233.482 Base-Backbone interact. energy: -0.446 local terms energy: -264.735939 where: bonds (distance) C4'-P energy: -55.544 bonds (distance) P-C4' energy: -58.587 flat angles C4'-P-C4' energy: -54.661 flat angles P-C4'-P energy: -42.234 tors. eta vs tors. theta energy: -53.710 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: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -695.325361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.325361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.622948 (E_RNA) where: Base-Base interactions energy: -468.334 where: short stacking energy: -195.000 Base-Backbone interact. energy: -0.313 local terms energy: -235.975224 where: bonds (distance) C4'-P energy: -59.922 bonds (distance) P-C4' energy: -51.281 flat angles C4'-P-C4' energy: -48.581 flat angles P-C4'-P energy: -36.505 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: 9.298 (S_DIST_RNA) chem. 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: -1175.643643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.643643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.933938 (E_RNA) where: Base-Base interactions energy: -808.251 where: short stacking energy: -354.023 Base-Backbone interact. energy: -1.424 local terms energy: -372.259241 where: bonds (distance) C4'-P energy: -65.770 bonds (distance) P-C4' energy: -60.191 flat angles C4'-P-C4' energy: -78.492 flat angles P-C4'-P energy: -60.823 tors. eta vs tors. theta energy: -106.984 Dist. restrs. and SS energy: 6.290 (S_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: -1121.680463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.680463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.120693 (E_RNA) where: Base-Base interactions energy: -802.530 where: short stacking energy: -338.520 Base-Backbone interact. energy: -0.508 local terms energy: -325.082568 where: bonds (distance) C4'-P energy: -57.451 bonds (distance) P-C4' energy: -58.018 flat angles C4'-P-C4' energy: -66.722 flat angles P-C4'-P energy: -46.157 tors. eta vs tors. theta energy: -96.734 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: 174 Temperature: 1.000000 Total energy: -1062.511629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.511629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.828560 (E_RNA) where: Base-Base interactions energy: -734.342 where: short stacking energy: -301.787 Base-Backbone interact. energy: 0.525 local terms energy: -330.011560 where: bonds (distance) C4'-P energy: -66.949 bonds (distance) P-C4' energy: -54.504 flat angles C4'-P-C4' energy: -71.848 flat angles P-C4'-P energy: -44.610 tors. eta vs tors. theta energy: -92.101 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. 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: -969.999762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.999762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.138110 (E_RNA) where: Base-Base interactions energy: -665.023 where: short stacking energy: -288.294 Base-Backbone interact. energy: -0.772 local terms energy: -310.342953 where: bonds (distance) C4'-P energy: -58.011 bonds (distance) P-C4' energy: -63.957 flat angles C4'-P-C4' energy: -71.501 flat angles P-C4'-P energy: -45.558 tors. eta vs tors. theta energy: -71.316 Dist. restrs. and SS energy: 6.138 (S_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: 174 Temperature: 1.100000 Total energy: -969.475151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.475151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.204141 (E_RNA) where: Base-Base interactions energy: -663.944 where: short stacking energy: -275.775 Base-Backbone interact. energy: -0.139 local terms energy: -309.121157 where: bonds (distance) C4'-P energy: -65.380 bonds (distance) P-C4' energy: -46.799 flat angles C4'-P-C4' energy: -68.767 flat angles P-C4'-P energy: -45.288 tors. eta vs tors. theta energy: -82.888 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: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -899.081602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.081602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.275897 (E_RNA) where: Base-Base interactions energy: -615.796 where: short stacking energy: -267.474 Base-Backbone interact. energy: 1.306 local terms energy: -291.785815 where: bonds (distance) C4'-P energy: -61.954 bonds (distance) P-C4' energy: -67.208 flat angles C4'-P-C4' energy: -51.476 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -77.995 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: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -894.632336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.632336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.127379 (E_RNA) where: Base-Base interactions energy: -600.839 where: short stacking energy: -247.493 Base-Backbone interact. energy: 2.878 local terms energy: -298.166058 where: bonds (distance) C4'-P energy: -58.570 bonds (distance) P-C4' energy: -55.303 flat angles C4'-P-C4' energy: -72.075 flat angles P-C4'-P energy: -48.980 tors. eta vs tors. theta energy: -63.237 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: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -829.255112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.255112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.306873 (E_RNA) where: Base-Base interactions energy: -561.271 where: short stacking energy: -230.258 Base-Backbone interact. energy: 1.266 local terms energy: -272.301656 where: bonds (distance) C4'-P energy: -51.696 bonds (distance) P-C4' energy: -57.187 flat angles C4'-P-C4' energy: -59.080 flat angles P-C4'-P energy: -44.704 tors. eta vs tors. theta energy: -59.635 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: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -807.901613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.901613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.518887 (E_RNA) where: Base-Base interactions energy: -572.418 where: short stacking energy: -254.064 Base-Backbone interact. energy: 1.039 local terms energy: -239.139842 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -49.921 flat angles C4'-P-C4' energy: -54.370 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -60.888 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -688.099431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.099431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.567221 (E_RNA) where: Base-Base interactions energy: -468.278 where: short stacking energy: -188.668 Base-Backbone interact. energy: -0.746 local terms energy: -224.543674 where: bonds (distance) C4'-P energy: -52.599 bonds (distance) P-C4' energy: -52.433 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -36.206 tors. eta vs tors. theta energy: -35.606 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: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1142.758078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.758078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.666094 (E_RNA) where: Base-Base interactions energy: -810.606 where: short stacking energy: -360.026 Base-Backbone interact. energy: -1.265 local terms energy: -336.795126 where: bonds (distance) C4'-P energy: -50.086 bonds (distance) P-C4' energy: -61.745 flat angles C4'-P-C4' energy: -71.660 flat angles P-C4'-P energy: -52.073 tors. eta vs tors. theta energy: -101.230 Dist. restrs. and SS energy: 5.908 (S_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: -1102.243321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.243321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.217494 (E_RNA) where: Base-Base interactions energy: -764.911 where: short stacking energy: -320.051 Base-Backbone interact. energy: -2.104 local terms energy: -342.202244 where: bonds (distance) C4'-P energy: -62.407 bonds (distance) P-C4' energy: -70.384 flat angles C4'-P-C4' energy: -66.317 flat angles P-C4'-P energy: -45.064 tors. eta vs tors. theta energy: -98.030 Dist. restrs. and SS energy: 6.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1080.486574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.486574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.746528 (E_RNA) where: Base-Base interactions energy: -736.263 where: short stacking energy: -303.925 Base-Backbone interact. energy: -0.822 local terms energy: -344.660768 where: bonds (distance) C4'-P energy: -65.968 bonds (distance) P-C4' energy: -65.909 flat angles C4'-P-C4' energy: -58.489 flat angles P-C4'-P energy: -53.329 tors. eta vs tors. theta energy: -100.966 Dist. restrs. and SS energy: 1.260 (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: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -976.787339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.787339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.952115 (E_RNA) where: Base-Base interactions energy: -667.999 where: short stacking energy: -294.406 Base-Backbone interact. energy: 0.292 local terms energy: -312.245113 where: bonds (distance) C4'-P energy: -50.335 bonds (distance) P-C4' energy: -60.662 flat angles C4'-P-C4' energy: -78.173 flat angles P-C4'-P energy: -48.928 tors. eta vs tors. theta energy: -74.148 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: 5, replica: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -961.885469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.885469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.848091 (E_RNA) where: Base-Base interactions energy: -679.256 where: short stacking energy: -293.510 Base-Backbone interact. energy: -1.266 local terms energy: -286.325686 where: bonds (distance) C4'-P energy: -49.262 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -64.989 flat angles P-C4'-P energy: -51.240 tors. eta vs tors. theta energy: -78.157 Dist. restrs. and SS energy: 4.963 (S_DIST_RNA) chem. 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: -894.881585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.881585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.663943 (E_RNA) where: Base-Base interactions energy: -604.312 where: short stacking energy: -260.376 Base-Backbone interact. energy: -1.010 local terms energy: -294.341440 where: bonds (distance) C4'-P energy: -55.915 bonds (distance) P-C4' energy: -57.934 flat angles C4'-P-C4' energy: -67.960 flat angles P-C4'-P energy: -35.322 tors. eta vs tors. theta energy: -77.210 Dist. restrs. and SS energy: 4.782 (S_DIST_RNA) chem. 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: -843.188437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.188437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.702303 (E_RNA) where: Base-Base interactions energy: -590.062 where: short stacking energy: -230.986 Base-Backbone interact. energy: 0.809 local terms energy: -260.449612 where: bonds (distance) C4'-P energy: -54.823 bonds (distance) P-C4' energy: -52.774 flat angles C4'-P-C4' energy: -63.610 flat angles P-C4'-P energy: -36.255 tors. eta vs tors. theta energy: -52.987 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: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -836.469395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.469395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.443142 (E_RNA) where: Base-Base interactions energy: -573.001 where: short stacking energy: -249.200 Base-Backbone interact. energy: 0.728 local terms energy: -265.170535 where: bonds (distance) C4'-P energy: -62.468 bonds (distance) P-C4' energy: -50.512 flat angles C4'-P-C4' energy: -52.119 flat angles P-C4'-P energy: -39.354 tors. eta vs tors. theta energy: -60.718 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: 9, replica: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -818.971558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.971558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.191831 (E_RNA) where: Base-Base interactions energy: -557.659 where: short stacking energy: -241.322 Base-Backbone interact. energy: 6.130 local terms energy: -268.663505 where: bonds (distance) C4'-P energy: -49.643 bonds (distance) P-C4' energy: -48.621 flat angles C4'-P-C4' energy: -65.752 flat angles P-C4'-P energy: -39.205 tors. eta vs tors. theta energy: -65.443 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -712.508603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.508603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.764213 (E_RNA) where: Base-Base interactions energy: -478.861 where: short stacking energy: -208.659 Base-Backbone interact. energy: 0.956 local terms energy: -244.858992 where: bonds (distance) C4'-P energy: -55.712 bonds (distance) P-C4' energy: -56.197 flat angles C4'-P-C4' energy: -54.695 flat angles P-C4'-P energy: -39.168 tors. eta vs tors. theta energy: -39.088 Dist. restrs. and SS energy: 10.256 (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: 176 Temperature: 0.900000 Total energy: -1174.535432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.535432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.282428 (E_RNA) where: Base-Base interactions energy: -821.828 where: short stacking energy: -344.996 Base-Backbone interact. energy: 0.143 local terms energy: -359.597453 where: bonds (distance) C4'-P energy: -63.643 bonds (distance) P-C4' energy: -62.399 flat angles C4'-P-C4' energy: -81.547 flat angles P-C4'-P energy: -51.838 tors. eta vs tors. theta energy: -100.170 Dist. restrs. and SS energy: 6.747 (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: 176 Temperature: 0.950000 Total energy: -1099.389932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.389932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.756004 (E_RNA) where: Base-Base interactions energy: -755.621 where: short stacking energy: -301.143 Base-Backbone interact. energy: -2.020 local terms energy: -348.114647 where: bonds (distance) C4'-P energy: -68.864 bonds (distance) P-C4' energy: -68.288 flat angles C4'-P-C4' energy: -67.979 flat angles P-C4'-P energy: -53.307 tors. eta vs tors. theta energy: -89.677 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: 176 Temperature: 1.000000 Total energy: -1077.822693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.822693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.709971 (E_RNA) where: Base-Base interactions energy: -747.273 where: short stacking energy: -322.218 Base-Backbone interact. energy: -0.192 local terms energy: -332.245113 where: bonds (distance) C4'-P energy: -60.289 bonds (distance) P-C4' energy: -52.862 flat angles C4'-P-C4' energy: -71.145 flat angles P-C4'-P energy: -54.290 tors. eta vs tors. theta energy: -93.659 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: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -954.379616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.379616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.313473 (E_RNA) where: Base-Base interactions energy: -648.046 where: short stacking energy: -278.247 Base-Backbone interact. energy: -1.343 local terms energy: -310.924314 where: bonds (distance) C4'-P energy: -55.072 bonds (distance) P-C4' energy: -66.293 flat angles C4'-P-C4' energy: -69.118 flat angles P-C4'-P energy: -51.180 tors. eta vs tors. theta energy: -69.261 Dist. restrs. and SS energy: 5.934 (S_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: 176 Temperature: 1.100000 Total energy: -946.260742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.260742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.316209 (E_RNA) where: Base-Base interactions energy: -644.587 where: short stacking energy: -269.184 Base-Backbone interact. energy: -0.549 local terms energy: -303.180479 where: bonds (distance) C4'-P energy: -64.825 bonds (distance) P-C4' energy: -56.070 flat angles C4'-P-C4' energy: -62.598 flat angles P-C4'-P energy: -40.269 tors. eta vs tors. theta energy: -79.418 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: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -943.848439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.848439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.134515 (E_RNA) where: Base-Base interactions energy: -650.752 where: short stacking energy: -256.915 Base-Backbone interact. energy: -0.784 local terms energy: -296.597939 where: bonds (distance) C4'-P energy: -53.346 bonds (distance) P-C4' energy: -59.548 flat angles C4'-P-C4' energy: -77.892 flat angles P-C4'-P energy: -38.231 tors. eta vs tors. theta energy: -67.581 Dist. restrs. and SS energy: 4.286 (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: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -845.913058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.913058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.355899 (E_RNA) where: Base-Base interactions energy: -574.849 where: short stacking energy: -241.855 Base-Backbone interact. energy: -1.438 local terms energy: -270.068833 where: bonds (distance) C4'-P energy: -58.036 bonds (distance) P-C4' energy: -65.146 flat angles C4'-P-C4' energy: -52.902 flat angles P-C4'-P energy: -36.330 tors. eta vs tors. theta energy: -57.655 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: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -837.859985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.859985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.365080 (E_RNA) where: Base-Base interactions energy: -574.250 where: short stacking energy: -237.980 Base-Backbone interact. energy: -1.995 local terms energy: -266.120205 where: bonds (distance) C4'-P energy: -43.937 bonds (distance) P-C4' energy: -56.299 flat angles C4'-P-C4' energy: -66.780 flat angles P-C4'-P energy: -43.049 tors. eta vs tors. theta energy: -56.055 Dist. restrs. and SS energy: 4.505 (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: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -775.196329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.196329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.622662 (E_RNA) where: Base-Base interactions energy: -528.962 where: short stacking energy: -215.820 Base-Backbone interact. energy: -2.726 local terms energy: -243.934889 where: bonds (distance) C4'-P energy: -48.261 bonds (distance) P-C4' energy: -59.410 flat angles C4'-P-C4' energy: -49.075 flat angles P-C4'-P energy: -37.349 tors. eta vs tors. theta energy: -49.840 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: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -698.000477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.000477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.887854 (E_RNA) where: Base-Base interactions energy: -461.669 where: short stacking energy: -186.071 Base-Backbone interact. energy: 0.423 local terms energy: -239.641464 where: bonds (distance) C4'-P energy: -44.670 bonds (distance) P-C4' energy: -54.701 flat angles C4'-P-C4' energy: -67.062 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -42.119 Dist. restrs. and SS energy: 2.887 (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: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1168.741960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.741960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.885287 (E_RNA) where: Base-Base interactions energy: -817.317 where: short stacking energy: -340.421 Base-Backbone interact. energy: -1.207 local terms energy: -355.360727 where: bonds (distance) C4'-P energy: -62.497 bonds (distance) P-C4' energy: -59.036 flat angles C4'-P-C4' energy: -76.862 flat angles P-C4'-P energy: -52.595 tors. eta vs tors. theta energy: -104.370 Dist. restrs. and SS energy: 5.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1092.631465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.631465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.387414 (E_RNA) where: Base-Base interactions energy: -749.902 where: short stacking energy: -307.605 Base-Backbone interact. energy: -1.281 local terms energy: -343.204162 where: bonds (distance) C4'-P energy: -66.279 bonds (distance) P-C4' energy: -63.289 flat angles C4'-P-C4' energy: -68.508 flat angles P-C4'-P energy: -56.990 tors. eta vs tors. theta energy: -88.138 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: 3, replica: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1071.660685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.660685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.699747 (E_RNA) where: Base-Base interactions energy: -738.687 where: short stacking energy: -306.919 Base-Backbone interact. energy: -1.124 local terms energy: -337.888731 where: bonds (distance) C4'-P energy: -63.665 bonds (distance) P-C4' energy: -70.436 flat angles C4'-P-C4' energy: -61.845 flat angles P-C4'-P energy: -51.213 tors. eta vs tors. theta energy: -90.730 Dist. restrs. and SS energy: 6.039 (S_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: 177 Temperature: 1.050000 Total energy: -983.591982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.591982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.770270 (E_RNA) where: Base-Base interactions energy: -666.041 where: short stacking energy: -284.083 Base-Backbone interact. energy: -0.090 local terms energy: -319.639310 where: bonds (distance) C4'-P energy: -61.496 bonds (distance) P-C4' energy: -65.046 flat angles C4'-P-C4' energy: -70.890 flat angles P-C4'-P energy: -40.661 tors. eta vs tors. theta energy: -81.547 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: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -947.295578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.295578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.911939 (E_RNA) where: Base-Base interactions energy: -646.405 where: short stacking energy: -275.341 Base-Backbone interact. energy: -1.731 local terms energy: -305.776047 where: bonds (distance) C4'-P energy: -61.924 bonds (distance) P-C4' energy: -59.383 flat angles C4'-P-C4' energy: -62.831 flat angles P-C4'-P energy: -50.846 tors. eta vs tors. theta energy: -70.792 Dist. restrs. and SS energy: 6.616 (S_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: 177 Temperature: 1.150000 Total energy: -909.043369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.043369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.296723 (E_RNA) where: Base-Base interactions energy: -604.821 where: short stacking energy: -271.724 Base-Backbone interact. energy: -0.708 local terms energy: -308.768412 where: bonds (distance) C4'-P energy: -49.940 bonds (distance) P-C4' energy: -63.387 flat angles C4'-P-C4' energy: -70.513 flat angles P-C4'-P energy: -46.691 tors. eta vs tors. theta energy: -78.238 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: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -834.355339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.355339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.285249 (E_RNA) where: Base-Base interactions energy: -560.534 where: short stacking energy: -218.921 Base-Backbone interact. energy: -1.299 local terms energy: -280.452116 where: bonds (distance) C4'-P energy: -52.885 bonds (distance) P-C4' energy: -64.850 flat angles C4'-P-C4' energy: -68.310 flat angles P-C4'-P energy: -43.816 tors. eta vs tors. theta energy: -50.590 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: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -837.259494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.259494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.932636 (E_RNA) where: Base-Base interactions energy: -559.743 where: short stacking energy: -226.731 Base-Backbone interact. energy: -1.297 local terms energy: -282.892563 where: bonds (distance) C4'-P energy: -67.231 bonds (distance) P-C4' energy: -48.950 flat angles C4'-P-C4' energy: -61.479 flat angles P-C4'-P energy: -41.916 tors. eta vs tors. theta energy: -63.317 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: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -794.807221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.807221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.071760 (E_RNA) where: Base-Base interactions energy: -535.917 where: short stacking energy: -222.598 Base-Backbone interact. energy: -0.928 local terms energy: -260.226875 where: bonds (distance) C4'-P energy: -54.550 bonds (distance) P-C4' energy: -60.780 flat angles C4'-P-C4' energy: -60.043 flat angles P-C4'-P energy: -41.725 tors. eta vs tors. theta energy: -43.128 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: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -710.461984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.461984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.861648 (E_RNA) where: Base-Base interactions energy: -482.101 where: short stacking energy: -219.892 Base-Backbone interact. energy: -0.874 local terms energy: -231.886061 where: bonds (distance) C4'-P energy: -50.878 bonds (distance) P-C4' energy: -53.694 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -40.363 tors. eta vs tors. theta energy: -44.412 Dist. restrs. and SS energy: 4.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1176.848931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.848931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.020482 (E_RNA) where: Base-Base interactions energy: -829.404 where: short stacking energy: -350.053 Base-Backbone interact. energy: -0.147 local terms energy: -353.469598 where: bonds (distance) C4'-P energy: -68.664 bonds (distance) P-C4' energy: -59.797 flat angles C4'-P-C4' energy: -67.141 flat angles P-C4'-P energy: -51.903 tors. eta vs tors. theta energy: -105.964 Dist. restrs. and SS energy: 6.172 (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: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1090.434313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.434313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.103437 (E_RNA) where: Base-Base interactions energy: -746.829 where: short stacking energy: -316.392 Base-Backbone interact. energy: -0.946 local terms energy: -345.329101 where: bonds (distance) C4'-P energy: -65.246 bonds (distance) P-C4' energy: -58.791 flat angles C4'-P-C4' energy: -70.292 flat angles P-C4'-P energy: -54.199 tors. eta vs tors. theta energy: -96.801 Dist. restrs. and SS energy: 2.669 (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: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1081.653294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.653294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.357820 (E_RNA) where: Base-Base interactions energy: -770.212 where: short stacking energy: -328.267 Base-Backbone interact. energy: -1.327 local terms energy: -316.818297 where: bonds (distance) C4'-P energy: -51.255 bonds (distance) P-C4' energy: -55.175 flat angles C4'-P-C4' energy: -70.256 flat angles P-C4'-P energy: -45.827 tors. eta vs tors. theta energy: -94.305 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: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -967.972513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.972513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.450501 (E_RNA) where: Base-Base interactions energy: -658.110 where: short stacking energy: -271.671 Base-Backbone interact. energy: -0.080 local terms energy: -311.260047 where: bonds (distance) C4'-P energy: -58.003 bonds (distance) P-C4' energy: -63.132 flat angles C4'-P-C4' energy: -70.829 flat angles P-C4'-P energy: -44.970 tors. eta vs tors. theta energy: -74.327 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: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -951.996507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.996507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.808355 (E_RNA) where: Base-Base interactions energy: -650.570 where: short stacking energy: -292.786 Base-Backbone interact. energy: -0.595 local terms energy: -306.642456 where: bonds (distance) C4'-P energy: -55.806 bonds (distance) P-C4' energy: -58.652 flat angles C4'-P-C4' energy: -66.042 flat angles P-C4'-P energy: -43.158 tors. eta vs tors. theta energy: -82.984 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: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -938.905928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.905928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.971386 (E_RNA) where: Base-Base interactions energy: -643.370 where: short stacking energy: -286.764 Base-Backbone interact. energy: -0.597 local terms energy: -296.004486 where: bonds (distance) C4'-P energy: -51.999 bonds (distance) P-C4' energy: -49.642 flat angles C4'-P-C4' energy: -64.113 flat angles P-C4'-P energy: -39.158 tors. eta vs tors. theta energy: -91.092 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. 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: -866.290358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.290358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.633500 (E_RNA) where: Base-Base interactions energy: -581.194 where: short stacking energy: -230.873 Base-Backbone interact. energy: 0.242 local terms energy: -292.681387 where: bonds (distance) C4'-P energy: -58.759 bonds (distance) P-C4' energy: -62.476 flat angles C4'-P-C4' energy: -62.411 flat angles P-C4'-P energy: -46.317 tors. eta vs tors. theta energy: -62.718 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: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -824.190740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.190740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.200027 (E_RNA) where: Base-Base interactions energy: -569.100 where: short stacking energy: -242.734 Base-Backbone interact. energy: 2.646 local terms energy: -259.745847 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -51.311 flat angles C4'-P-C4' energy: -47.076 flat angles P-C4'-P energy: -45.970 tors. eta vs tors. theta energy: -68.319 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: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -772.147904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.147904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.389455 (E_RNA) where: Base-Base interactions energy: -541.421 where: short stacking energy: -221.252 Base-Backbone interact. energy: -1.027 local terms energy: -230.942064 where: bonds (distance) C4'-P energy: -50.066 bonds (distance) P-C4' energy: -55.921 flat angles C4'-P-C4' energy: -47.147 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -50.663 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: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -763.796747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.796747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.443779 (E_RNA) where: Base-Base interactions energy: -538.000 where: short stacking energy: -223.662 Base-Backbone interact. energy: -0.284 local terms energy: -226.159616 where: bonds (distance) C4'-P energy: -57.274 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -59.301 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -43.120 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: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1173.069958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.069958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.429467 (E_RNA) where: Base-Base interactions energy: -828.832 where: short stacking energy: -338.763 Base-Backbone interact. energy: 0.327 local terms energy: -350.924464 where: bonds (distance) C4'-P energy: -66.558 bonds (distance) P-C4' energy: -70.031 flat angles C4'-P-C4' energy: -67.984 flat angles P-C4'-P energy: -41.859 tors. eta vs tors. theta energy: -104.492 Dist. restrs. and SS energy: 6.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1113.786351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.786351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.734483 (E_RNA) where: Base-Base interactions energy: -757.625 where: short stacking energy: -315.399 Base-Backbone interact. energy: -1.237 local terms energy: -356.872876 where: bonds (distance) C4'-P energy: -69.966 bonds (distance) P-C4' energy: -73.346 flat angles C4'-P-C4' energy: -73.061 flat angles P-C4'-P energy: -50.701 tors. eta vs tors. theta energy: -89.799 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: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1084.049062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.049062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.284690 (E_RNA) where: Base-Base interactions energy: -764.227 where: short stacking energy: -299.970 Base-Backbone interact. energy: 0.834 local terms energy: -326.891211 where: bonds (distance) C4'-P energy: -65.880 bonds (distance) P-C4' energy: -57.635 flat angles C4'-P-C4' energy: -74.804 flat angles P-C4'-P energy: -47.781 tors. eta vs tors. theta energy: -80.792 Dist. restrs. and SS energy: 6.236 (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: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -969.658556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.658556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.353535 (E_RNA) where: Base-Base interactions energy: -661.470 where: short stacking energy: -295.114 Base-Backbone interact. energy: -0.459 local terms energy: -314.424476 where: bonds (distance) C4'-P energy: -55.047 bonds (distance) P-C4' energy: -58.763 flat angles C4'-P-C4' energy: -70.264 flat angles P-C4'-P energy: -45.012 tors. eta vs tors. theta energy: -85.339 Dist. restrs. and SS energy: 6.695 (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: 179 Temperature: 1.100000 Total energy: -975.050843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.050843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.676811 (E_RNA) where: Base-Base interactions energy: -655.701 where: short stacking energy: -273.924 Base-Backbone interact. energy: -1.171 local terms energy: -319.804886 where: bonds (distance) C4'-P energy: -61.068 bonds (distance) P-C4' energy: -54.803 flat angles C4'-P-C4' energy: -75.068 flat angles P-C4'-P energy: -46.502 tors. eta vs tors. theta energy: -82.365 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: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -902.092288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.092288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.149226 (E_RNA) where: Base-Base interactions energy: -613.724 where: short stacking energy: -258.527 Base-Backbone interact. energy: 1.599 local terms energy: -292.023595 where: bonds (distance) C4'-P energy: -53.508 bonds (distance) P-C4' energy: -59.420 flat angles C4'-P-C4' energy: -60.964 flat angles P-C4'-P energy: -44.382 tors. eta vs tors. theta energy: -73.749 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: 7, replica: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -902.944334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.944334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.319094 (E_RNA) where: Base-Base interactions energy: -613.451 where: short stacking energy: -260.683 Base-Backbone interact. energy: -1.401 local terms energy: -292.467244 where: bonds (distance) C4'-P energy: -60.127 bonds (distance) P-C4' energy: -56.002 flat angles C4'-P-C4' energy: -57.470 flat angles P-C4'-P energy: -43.270 tors. eta vs tors. theta energy: -75.598 Dist. restrs. and SS energy: 4.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -819.438659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.438659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.299893 (E_RNA) where: Base-Base interactions energy: -577.941 where: short stacking energy: -235.600 Base-Backbone interact. energy: -0.926 local terms energy: -241.432142 where: bonds (distance) C4'-P energy: -54.652 bonds (distance) P-C4' energy: -50.882 flat angles C4'-P-C4' energy: -46.880 flat angles P-C4'-P energy: -37.866 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -742.118787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.118787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.276433 (E_RNA) where: Base-Base interactions energy: -501.256 where: short stacking energy: -197.355 Base-Backbone interact. energy: -2.657 local terms energy: -243.362994 where: bonds (distance) C4'-P energy: -52.510 bonds (distance) P-C4' energy: -53.649 flat angles C4'-P-C4' energy: -58.201 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -42.881 Dist. restrs. and SS energy: 5.158 (S_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: 179 Temperature: 1.350000 Total energy: -798.648007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.648007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.498278 (E_RNA) where: Base-Base interactions energy: -550.381 where: short stacking energy: -240.964 Base-Backbone interact. energy: 0.361 local terms energy: -249.478727 where: bonds (distance) C4'-P energy: -44.489 bonds (distance) P-C4' energy: -59.953 flat angles C4'-P-C4' energy: -51.719 flat angles P-C4'-P energy: -35.699 tors. eta vs tors. theta energy: -57.618 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: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1162.164609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.164609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.492119 (E_RNA) where: Base-Base interactions energy: -803.583 where: short stacking energy: -326.257 Base-Backbone interact. energy: -0.307 local terms energy: -364.602267 where: bonds (distance) C4'-P energy: -69.098 bonds (distance) P-C4' energy: -65.462 flat angles C4'-P-C4' energy: -74.139 flat angles P-C4'-P energy: -55.825 tors. eta vs tors. theta energy: -100.079 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: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1087.783393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.783393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.261197 (E_RNA) where: Base-Base interactions energy: -751.735 where: short stacking energy: -297.987 Base-Backbone interact. energy: 0.617 local terms energy: -338.142970 where: bonds (distance) C4'-P energy: -58.060 bonds (distance) P-C4' energy: -67.858 flat angles C4'-P-C4' energy: -71.114 flat angles P-C4'-P energy: -50.091 tors. eta vs tors. theta energy: -91.020 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: 3, replica: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1069.932929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.932929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.326804 (E_RNA) where: Base-Base interactions energy: -757.147 where: short stacking energy: -310.217 Base-Backbone interact. energy: -1.977 local terms energy: -317.203203 where: bonds (distance) C4'-P energy: -50.193 bonds (distance) P-C4' energy: -60.388 flat angles C4'-P-C4' energy: -69.411 flat angles P-C4'-P energy: -47.720 tors. eta vs tors. theta energy: -89.491 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: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -998.282308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.282308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.335537 (E_RNA) where: Base-Base interactions energy: -669.751 where: short stacking energy: -300.463 Base-Backbone interact. energy: -0.869 local terms energy: -334.715102 where: bonds (distance) C4'-P energy: -60.474 bonds (distance) P-C4' energy: -70.046 flat angles C4'-P-C4' energy: -67.105 flat angles P-C4'-P energy: -47.793 tors. eta vs tors. theta energy: -89.297 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: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -921.588283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.588283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.067132 (E_RNA) where: Base-Base interactions energy: -624.328 where: short stacking energy: -266.348 Base-Backbone interact. energy: 0.817 local terms energy: -300.555991 where: bonds (distance) C4'-P energy: -61.053 bonds (distance) P-C4' energy: -59.865 flat angles C4'-P-C4' energy: -63.146 flat angles P-C4'-P energy: -46.286 tors. eta vs tors. theta energy: -70.206 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -925.559246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.559246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.527083 (E_RNA) where: Base-Base interactions energy: -635.439 where: short stacking energy: -265.441 Base-Backbone interact. energy: 0.975 local terms energy: -293.063267 where: bonds (distance) C4'-P energy: -51.845 bonds (distance) P-C4' energy: -63.450 flat angles C4'-P-C4' energy: -67.780 flat angles P-C4'-P energy: -39.032 tors. eta vs tors. theta energy: -70.955 Dist. restrs. and SS energy: 1.968 (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: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -874.294992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.294992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.791306 (E_RNA) where: Base-Base interactions energy: -612.154 where: short stacking energy: -251.070 Base-Backbone interact. energy: 0.399 local terms energy: -267.036675 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -51.181 flat angles C4'-P-C4' energy: -57.122 flat angles P-C4'-P energy: -50.533 tors. eta vs tors. theta energy: -65.113 Dist. restrs. and SS energy: 4.496 (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: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -831.298581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.298581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.840306 (E_RNA) where: Base-Base interactions energy: -561.421 where: short stacking energy: -234.806 Base-Backbone interact. energy: -0.973 local terms energy: -269.446972 where: bonds (distance) C4'-P energy: -45.573 bonds (distance) P-C4' energy: -54.398 flat angles C4'-P-C4' energy: -63.617 flat angles P-C4'-P energy: -39.811 tors. eta vs tors. theta energy: -66.047 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: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -767.282548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.282548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.383918 (E_RNA) where: Base-Base interactions energy: -518.733 where: short stacking energy: -205.738 Base-Backbone interact. energy: -1.084 local terms energy: -256.566773 where: bonds (distance) C4'-P energy: -53.715 bonds (distance) P-C4' energy: -48.848 flat angles C4'-P-C4' energy: -59.076 flat angles P-C4'-P energy: -45.468 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 9.101 (S_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: 180 Temperature: 1.350000 Total energy: -758.207636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.207636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.757073 (E_RNA) where: Base-Base interactions energy: -540.301 where: short stacking energy: -222.362 Base-Backbone interact. energy: 2.889 local terms energy: -224.344985 where: bonds (distance) C4'-P energy: -48.401 bonds (distance) P-C4' energy: -38.920 flat angles C4'-P-C4' energy: -57.875 flat angles P-C4'-P energy: -33.891 tors. eta vs tors. theta energy: -45.258 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. 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: -1152.391706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.391706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.612469 (E_RNA) where: Base-Base interactions energy: -809.146 where: short stacking energy: -338.076 Base-Backbone interact. energy: 0.446 local terms energy: -349.913100 where: bonds (distance) C4'-P energy: -59.546 bonds (distance) P-C4' energy: -61.345 flat angles C4'-P-C4' energy: -78.525 flat angles P-C4'-P energy: -52.164 tors. eta vs tors. theta energy: -98.333 Dist. restrs. and SS energy: 6.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1106.505795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.505795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.110203 (E_RNA) where: Base-Base interactions energy: -747.632 where: short stacking energy: -319.533 Base-Backbone interact. energy: -0.766 local terms energy: -359.712228 where: bonds (distance) C4'-P energy: -61.605 bonds (distance) P-C4' energy: -66.917 flat angles C4'-P-C4' energy: -78.496 flat angles P-C4'-P energy: -53.834 tors. eta vs tors. theta energy: -98.861 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: 3, replica: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1066.065894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.065894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.763922 (E_RNA) where: Base-Base interactions energy: -751.844 where: short stacking energy: -298.540 Base-Backbone interact. energy: -0.282 local terms energy: -320.637288 where: bonds (distance) C4'-P energy: -71.079 bonds (distance) P-C4' energy: -48.841 flat angles C4'-P-C4' energy: -66.952 flat angles P-C4'-P energy: -49.881 tors. eta vs tors. theta energy: -83.884 Dist. restrs. and SS energy: 6.698 (S_DIST_RNA) chem. 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: -979.811255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.811255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.862910 (E_RNA) where: Base-Base interactions energy: -664.020 where: short stacking energy: -290.939 Base-Backbone interact. energy: 0.485 local terms energy: -318.327668 where: bonds (distance) C4'-P energy: -57.569 bonds (distance) P-C4' energy: -54.470 flat angles C4'-P-C4' energy: -74.164 flat angles P-C4'-P energy: -51.695 tors. eta vs tors. theta energy: -80.430 Dist. restrs. and SS energy: 2.052 (S_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: 181 Temperature: 1.100000 Total energy: -972.529821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.529821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.201391 (E_RNA) where: Base-Base interactions energy: -654.651 where: short stacking energy: -286.188 Base-Backbone interact. energy: 2.450 local terms energy: -326.999459 where: bonds (distance) C4'-P energy: -59.090 bonds (distance) P-C4' energy: -61.710 flat angles C4'-P-C4' energy: -73.156 flat angles P-C4'-P energy: -49.600 tors. eta vs tors. theta energy: -83.443 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: 6, replica: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -916.462654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.462654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.540474 (E_RNA) where: Base-Base interactions energy: -629.304 where: short stacking energy: -278.483 Base-Backbone interact. energy: -0.387 local terms energy: -288.849136 where: bonds (distance) C4'-P energy: -57.366 bonds (distance) P-C4' energy: -50.150 flat angles C4'-P-C4' energy: -53.606 flat angles P-C4'-P energy: -47.602 tors. eta vs tors. theta energy: -80.125 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: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -919.058216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.058216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.722059 (E_RNA) where: Base-Base interactions energy: -641.424 where: short stacking energy: -268.306 Base-Backbone interact. energy: 0.380 local terms energy: -284.677787 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -51.888 flat angles C4'-P-C4' energy: -69.308 flat angles P-C4'-P energy: -42.297 tors. eta vs tors. theta energy: -77.965 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: 8, replica: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -764.793288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.793288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.349937 (E_RNA) where: Base-Base interactions energy: -507.763 where: short stacking energy: -204.662 Base-Backbone interact. energy: -1.585 local terms energy: -261.002028 where: bonds (distance) C4'-P energy: -49.619 bonds (distance) P-C4' energy: -62.487 flat angles C4'-P-C4' energy: -64.087 flat angles P-C4'-P energy: -38.231 tors. eta vs tors. theta energy: -46.578 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: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -737.602380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.602380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.528396 (E_RNA) where: Base-Base interactions energy: -502.789 where: short stacking energy: -192.639 Base-Backbone interact. energy: -2.821 local terms energy: -234.918567 where: bonds (distance) C4'-P energy: -52.052 bonds (distance) P-C4' energy: -54.496 flat angles C4'-P-C4' energy: -49.323 flat angles P-C4'-P energy: -39.507 tors. eta vs tors. theta energy: -39.540 Dist. restrs. and SS energy: 2.926 (S_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: 181 Temperature: 1.350000 Total energy: -755.935375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.935375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.155316 (E_RNA) where: Base-Base interactions energy: -520.538 where: short stacking energy: -212.612 Base-Backbone interact. energy: -1.235 local terms energy: -235.382405 where: bonds (distance) C4'-P energy: -56.408 bonds (distance) P-C4' energy: -56.953 flat angles C4'-P-C4' energy: -55.441 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -41.790 Dist. restrs. and SS energy: 1.220 (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: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1161.693926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.693926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.476210 (E_RNA) where: Base-Base interactions energy: -805.921 where: short stacking energy: -342.263 Base-Backbone interact. energy: -0.877 local terms energy: -361.678162 where: bonds (distance) C4'-P energy: -59.267 bonds (distance) P-C4' energy: -69.559 flat angles C4'-P-C4' energy: -78.556 flat angles P-C4'-P energy: -52.932 tors. eta vs tors. theta energy: -101.364 Dist. restrs. and SS energy: 6.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1096.813384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.813384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.431140 (E_RNA) where: Base-Base interactions energy: -744.398 where: short stacking energy: -315.309 Base-Backbone interact. energy: 1.023 local terms energy: -355.055955 where: bonds (distance) C4'-P energy: -64.578 bonds (distance) P-C4' energy: -73.298 flat angles C4'-P-C4' energy: -71.648 flat angles P-C4'-P energy: -49.265 tors. eta vs tors. theta energy: -96.268 Dist. restrs. and SS energy: 1.618 (S_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: 182 Temperature: 1.000000 Total energy: -1084.679661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.679661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.605447 (E_RNA) where: Base-Base interactions energy: -756.947 where: short stacking energy: -306.205 Base-Backbone interact. energy: -1.359 local terms energy: -333.299260 where: bonds (distance) C4'-P energy: -60.584 bonds (distance) P-C4' energy: -66.485 flat angles C4'-P-C4' energy: -69.753 flat angles P-C4'-P energy: -50.253 tors. eta vs tors. theta energy: -86.224 Dist. restrs. and SS energy: 6.926 (S_DIST_RNA) chem. 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: -964.078288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.078288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.377475 (E_RNA) where: Base-Base interactions energy: -653.266 where: short stacking energy: -265.014 Base-Backbone interact. energy: -1.243 local terms energy: -311.868316 where: bonds (distance) C4'-P energy: -69.663 bonds (distance) P-C4' energy: -52.066 flat angles C4'-P-C4' energy: -72.388 flat angles P-C4'-P energy: -41.385 tors. eta vs tors. theta energy: -76.366 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: 5, replica: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -958.599412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.599412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.576265 (E_RNA) where: Base-Base interactions energy: -654.376 where: short stacking energy: -288.278 Base-Backbone interact. energy: 0.250 local terms energy: -312.450210 where: bonds (distance) C4'-P energy: -59.660 bonds (distance) P-C4' energy: -62.247 flat angles C4'-P-C4' energy: -63.879 flat angles P-C4'-P energy: -51.453 tors. eta vs tors. theta energy: -75.212 Dist. restrs. and SS energy: 7.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -948.409017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.409017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.015792 (E_RNA) where: Base-Base interactions energy: -642.813 where: short stacking energy: -275.756 Base-Backbone interact. energy: -0.148 local terms energy: -307.055304 where: bonds (distance) C4'-P energy: -56.881 bonds (distance) P-C4' energy: -58.771 flat angles C4'-P-C4' energy: -71.448 flat angles P-C4'-P energy: -43.954 tors. eta vs tors. theta energy: -76.002 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: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -914.571837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.571837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.178570 (E_RNA) where: Base-Base interactions energy: -632.819 where: short stacking energy: -259.151 Base-Backbone interact. energy: -0.415 local terms energy: -287.944834 where: bonds (distance) C4'-P energy: -54.428 bonds (distance) P-C4' energy: -54.652 flat angles C4'-P-C4' energy: -57.176 flat angles P-C4'-P energy: -43.379 tors. eta vs tors. theta energy: -78.309 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: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -775.150045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.150045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.811151 (E_RNA) where: Base-Base interactions energy: -520.100 where: short stacking energy: -209.626 Base-Backbone interact. energy: 1.802 local terms energy: -259.512683 where: bonds (distance) C4'-P energy: -50.268 bonds (distance) P-C4' energy: -68.573 flat angles C4'-P-C4' energy: -49.415 flat angles P-C4'-P energy: -48.130 tors. eta vs tors. theta energy: -43.128 Dist. restrs. and SS energy: 2.661 (S_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: 182 Temperature: 1.300000 Total energy: -780.938550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.938550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.724799 (E_RNA) where: Base-Base interactions energy: -543.594 where: short stacking energy: -206.576 Base-Backbone interact. energy: 1.884 local terms energy: -243.014928 where: bonds (distance) C4'-P energy: -51.388 bonds (distance) P-C4' energy: -55.039 flat angles C4'-P-C4' energy: -55.589 flat angles P-C4'-P energy: -35.249 tors. eta vs tors. theta energy: -45.750 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: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -777.309541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.309541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.116927 (E_RNA) where: Base-Base interactions energy: -529.683 where: short stacking energy: -226.370 Base-Backbone interact. energy: -1.551 local terms energy: -246.883139 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -66.565 flat angles P-C4'-P energy: -39.692 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. 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: -1169.561422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.561422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.874868 (E_RNA) where: Base-Base interactions energy: -812.595 where: short stacking energy: -354.669 Base-Backbone interact. energy: 0.558 local terms energy: -363.837922 where: bonds (distance) C4'-P energy: -70.753 bonds (distance) P-C4' energy: -62.137 flat angles C4'-P-C4' energy: -78.594 flat angles P-C4'-P energy: -49.518 tors. eta vs tors. theta energy: -102.836 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: 2, replica: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1092.910410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.910410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.330878 (E_RNA) where: Base-Base interactions energy: -771.691 where: short stacking energy: -318.447 Base-Backbone interact. energy: -0.813 local terms energy: -326.826965 where: bonds (distance) C4'-P energy: -58.625 bonds (distance) P-C4' energy: -64.886 flat angles C4'-P-C4' energy: -63.914 flat angles P-C4'-P energy: -53.003 tors. eta vs tors. theta energy: -86.398 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: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1074.568679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.568679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.310970 (E_RNA) where: Base-Base interactions energy: -740.397 where: short stacking energy: -298.794 Base-Backbone interact. energy: -0.130 local terms energy: -335.784348 where: bonds (distance) C4'-P energy: -58.180 bonds (distance) P-C4' energy: -64.321 flat angles C4'-P-C4' energy: -69.668 flat angles P-C4'-P energy: -51.560 tors. eta vs tors. theta energy: -92.056 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: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -997.276938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.276938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.225864 (E_RNA) where: Base-Base interactions energy: -676.964 where: short stacking energy: -293.996 Base-Backbone interact. energy: -0.971 local terms energy: -321.290825 where: bonds (distance) C4'-P energy: -55.917 bonds (distance) P-C4' energy: -54.177 flat angles C4'-P-C4' energy: -71.508 flat angles P-C4'-P energy: -55.710 tors. eta vs tors. theta energy: -83.979 Dist. restrs. and SS energy: 1.949 (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: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -952.226496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.226496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.217643 (E_RNA) where: Base-Base interactions energy: -642.486 where: short stacking energy: -273.111 Base-Backbone interact. energy: -1.915 local terms energy: -314.816511 where: bonds (distance) C4'-P energy: -54.065 bonds (distance) P-C4' energy: -70.697 flat angles C4'-P-C4' energy: -63.894 flat angles P-C4'-P energy: -46.269 tors. eta vs tors. theta energy: -79.891 Dist. restrs. and SS energy: 6.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -921.805142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.805142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.340814 (E_RNA) where: Base-Base interactions energy: -633.269 where: short stacking energy: -280.111 Base-Backbone interact. energy: -1.358 local terms energy: -295.713803 where: bonds (distance) C4'-P energy: -58.283 bonds (distance) P-C4' energy: -56.806 flat angles C4'-P-C4' energy: -58.055 flat angles P-C4'-P energy: -43.707 tors. eta vs tors. theta energy: -78.862 Dist. restrs. and SS energy: 8.536 (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: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -897.197042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.197042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.822179 (E_RNA) where: Base-Base interactions energy: -623.782 where: short stacking energy: -265.321 Base-Backbone interact. energy: -1.306 local terms energy: -273.734572 where: bonds (distance) C4'-P energy: -50.109 bonds (distance) P-C4' energy: -55.052 flat angles C4'-P-C4' energy: -68.113 flat angles P-C4'-P energy: -32.297 tors. eta vs tors. theta energy: -68.163 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: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -816.876477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.876477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.518803 (E_RNA) where: Base-Base interactions energy: -560.062 where: short stacking energy: -237.966 Base-Backbone interact. energy: 0.620 local terms energy: -260.077549 where: bonds (distance) C4'-P energy: -62.141 bonds (distance) P-C4' energy: -54.950 flat angles C4'-P-C4' energy: -55.815 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -55.897 Dist. restrs. and SS energy: 2.642 (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: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -720.659711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.659711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.091475 (E_RNA) where: Base-Base interactions energy: -508.767 where: short stacking energy: -200.015 Base-Backbone interact. energy: 1.207 local terms energy: -215.531309 where: bonds (distance) C4'-P energy: -56.781 bonds (distance) P-C4' energy: -37.232 flat angles C4'-P-C4' energy: -60.624 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -32.647 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: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -752.873301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.873301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.209627 (E_RNA) where: Base-Base interactions energy: -511.823 where: short stacking energy: -210.096 Base-Backbone interact. energy: 6.241 local terms energy: -256.628203 where: bonds (distance) C4'-P energy: -44.116 bonds (distance) P-C4' energy: -71.953 flat angles C4'-P-C4' energy: -56.614 flat angles P-C4'-P energy: -34.730 tors. eta vs tors. theta energy: -49.215 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: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1188.339187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.339187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.182669 (E_RNA) where: Base-Base interactions energy: -835.583 where: short stacking energy: -356.261 Base-Backbone interact. energy: 0.198 local terms energy: -359.798105 where: bonds (distance) C4'-P energy: -63.000 bonds (distance) P-C4' energy: -66.820 flat angles C4'-P-C4' energy: -69.207 flat angles P-C4'-P energy: -54.944 tors. eta vs tors. theta energy: -105.827 Dist. restrs. and SS energy: 6.843 (S_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: -1106.095967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.095967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.669170 (E_RNA) where: Base-Base interactions energy: -765.000 where: short stacking energy: -310.791 Base-Backbone interact. energy: -1.447 local terms energy: -346.222956 where: bonds (distance) C4'-P energy: -61.245 bonds (distance) P-C4' energy: -71.008 flat angles C4'-P-C4' energy: -74.721 flat angles P-C4'-P energy: -57.332 tors. eta vs tors. theta energy: -81.917 Dist. restrs. and SS energy: 6.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1069.368037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.368037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.554154 (E_RNA) where: Base-Base interactions energy: -733.603 where: short stacking energy: -295.974 Base-Backbone interact. energy: -0.193 local terms energy: -336.757663 where: bonds (distance) C4'-P energy: -67.238 bonds (distance) P-C4' energy: -63.250 flat angles C4'-P-C4' energy: -66.913 flat angles P-C4'-P energy: -50.275 tors. eta vs tors. theta energy: -89.082 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: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -979.420868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.420868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.421243 (E_RNA) where: Base-Base interactions energy: -654.212 where: short stacking energy: -298.887 Base-Backbone interact. energy: -2.841 local terms energy: -324.367935 where: bonds (distance) C4'-P energy: -60.488 bonds (distance) P-C4' energy: -67.312 flat angles C4'-P-C4' energy: -66.719 flat angles P-C4'-P energy: -45.842 tors. eta vs tors. theta energy: -84.007 Dist. restrs. and SS energy: 2.000 (S_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: 184 Temperature: 1.100000 Total energy: -947.295906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.295906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.360041 (E_RNA) where: Base-Base interactions energy: -624.748 where: short stacking energy: -286.808 Base-Backbone interact. energy: 1.088 local terms energy: -330.700819 where: bonds (distance) C4'-P energy: -60.400 bonds (distance) P-C4' energy: -59.193 flat angles C4'-P-C4' energy: -75.203 flat angles P-C4'-P energy: -50.815 tors. eta vs tors. theta energy: -85.089 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: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -919.537626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.537626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.020302 (E_RNA) where: Base-Base interactions energy: -638.285 where: short stacking energy: -271.745 Base-Backbone interact. energy: -1.602 local terms energy: -285.133418 where: bonds (distance) C4'-P energy: -55.291 bonds (distance) P-C4' energy: -62.331 flat angles C4'-P-C4' energy: -53.321 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -78.994 Dist. restrs. and SS energy: 5.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -890.365318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.365318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.831189 (E_RNA) where: Base-Base interactions energy: -616.449 where: short stacking energy: -251.002 Base-Backbone interact. energy: -0.192 local terms energy: -275.190957 where: bonds (distance) C4'-P energy: -52.824 bonds (distance) P-C4' energy: -48.364 flat angles C4'-P-C4' energy: -63.703 flat angles P-C4'-P energy: -37.417 tors. eta vs tors. theta energy: -72.882 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: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -806.495863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.495863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.267363 (E_RNA) where: Base-Base interactions energy: -552.797 where: short stacking energy: -243.182 Base-Backbone interact. energy: 2.026 local terms energy: -257.496567 where: bonds (distance) C4'-P energy: -55.536 bonds (distance) P-C4' energy: -52.232 flat angles C4'-P-C4' energy: -58.286 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -57.907 Dist. restrs. and SS energy: 1.771 (S_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: 184 Temperature: 1.300000 Total energy: -749.059197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.059197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.217746 (E_RNA) where: Base-Base interactions energy: -504.021 where: short stacking energy: -203.409 Base-Backbone interact. energy: -0.577 local terms energy: -248.619448 where: bonds (distance) C4'-P energy: -51.115 bonds (distance) P-C4' energy: -62.137 flat angles C4'-P-C4' energy: -60.883 flat angles P-C4'-P energy: -32.445 tors. eta vs tors. theta energy: -42.040 Dist. restrs. and SS energy: 4.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -713.984035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.984035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.514872 (E_RNA) where: Base-Base interactions energy: -477.986 where: short stacking energy: -197.759 Base-Backbone interact. energy: 1.957 local terms energy: -239.485942 where: bonds (distance) C4'-P energy: -47.406 bonds (distance) P-C4' energy: -63.298 flat angles C4'-P-C4' energy: -53.499 flat angles P-C4'-P energy: -37.542 tors. eta vs tors. theta energy: -37.742 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: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1176.255928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.255928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.065074 (E_RNA) where: Base-Base interactions energy: -810.109 where: short stacking energy: -347.227 Base-Backbone interact. energy: -1.054 local terms energy: -371.901290 where: bonds (distance) C4'-P energy: -62.024 bonds (distance) P-C4' energy: -71.979 flat angles C4'-P-C4' energy: -78.312 flat angles P-C4'-P energy: -48.455 tors. eta vs tors. theta energy: -111.131 Dist. restrs. and SS energy: 6.809 (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: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1094.637895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.637895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.746448 (E_RNA) where: Base-Base interactions energy: -766.444 where: short stacking energy: -309.935 Base-Backbone interact. energy: -1.104 local terms energy: -329.198889 where: bonds (distance) C4'-P energy: -57.615 bonds (distance) P-C4' energy: -70.122 flat angles C4'-P-C4' energy: -73.837 flat angles P-C4'-P energy: -42.475 tors. eta vs tors. theta energy: -85.149 Dist. restrs. and SS energy: 2.109 (S_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: 185 Temperature: 1.000000 Total energy: -1057.463661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.463661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.192767 (E_RNA) where: Base-Base interactions energy: -725.247 where: short stacking energy: -299.538 Base-Backbone interact. energy: -1.596 local terms energy: -336.350347 where: bonds (distance) C4'-P energy: -61.934 bonds (distance) P-C4' energy: -68.013 flat angles C4'-P-C4' energy: -74.633 flat angles P-C4'-P energy: -45.699 tors. eta vs tors. theta energy: -86.072 Dist. restrs. and SS energy: 5.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1006.912783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.912783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.953045 (E_RNA) where: Base-Base interactions energy: -684.727 where: short stacking energy: -288.340 Base-Backbone interact. energy: -0.296 local terms energy: -327.929799 where: bonds (distance) C4'-P energy: -67.233 bonds (distance) P-C4' energy: -70.367 flat angles C4'-P-C4' energy: -69.015 flat angles P-C4'-P energy: -39.716 tors. eta vs tors. theta energy: -81.599 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: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -970.831383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.831383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.689738 (E_RNA) where: Base-Base interactions energy: -655.450 where: short stacking energy: -278.117 Base-Backbone interact. energy: 0.914 local terms energy: -318.154197 where: bonds (distance) C4'-P energy: -60.785 bonds (distance) P-C4' energy: -59.718 flat angles C4'-P-C4' energy: -66.703 flat angles P-C4'-P energy: -52.479 tors. eta vs tors. theta energy: -78.469 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -926.015840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.015840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.694516 (E_RNA) where: Base-Base interactions energy: -658.076 where: short stacking energy: -270.491 Base-Backbone interact. energy: -1.643 local terms energy: -270.976105 where: bonds (distance) C4'-P energy: -54.836 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -54.083 flat angles P-C4'-P energy: -46.567 tors. eta vs tors. theta energy: -75.903 Dist. restrs. and SS energy: 4.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -881.122488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.122488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.870272 (E_RNA) where: Base-Base interactions energy: -618.341 where: short stacking energy: -251.802 Base-Backbone interact. energy: -1.803 local terms energy: -262.725625 where: bonds (distance) C4'-P energy: -55.270 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -52.177 flat angles P-C4'-P energy: -44.122 tors. eta vs tors. theta energy: -62.253 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -790.810617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.810617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.689059 (E_RNA) where: Base-Base interactions energy: -525.180 where: short stacking energy: -214.659 Base-Backbone interact. energy: -2.361 local terms energy: -266.147857 where: bonds (distance) C4'-P energy: -52.630 bonds (distance) P-C4' energy: -61.272 flat angles C4'-P-C4' energy: -61.678 flat angles P-C4'-P energy: -44.835 tors. eta vs tors. theta energy: -45.732 Dist. restrs. and SS energy: 2.878 (S_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: 185 Temperature: 1.300000 Total energy: -771.563574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.563574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.876889 (E_RNA) where: Base-Base interactions energy: -516.082 where: short stacking energy: -216.548 Base-Backbone interact. energy: 1.581 local terms energy: -259.375757 where: bonds (distance) C4'-P energy: -55.560 bonds (distance) P-C4' energy: -58.926 flat angles C4'-P-C4' energy: -64.792 flat angles P-C4'-P energy: -33.311 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -705.087804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.087804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.553913 (E_RNA) where: Base-Base interactions energy: -485.222 where: short stacking energy: -190.435 Base-Backbone interact. energy: -1.199 local terms energy: -223.133299 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -55.397 flat angles C4'-P-C4' energy: -53.719 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 4.466 (S_DIST_RNA) chem. 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: -1177.612295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.612295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.780473 (E_RNA) where: Base-Base interactions energy: -812.501 where: short stacking energy: -351.619 Base-Backbone interact. energy: -1.216 local terms energy: -370.063858 where: bonds (distance) C4'-P energy: -67.583 bonds (distance) P-C4' energy: -66.970 flat angles C4'-P-C4' energy: -76.059 flat angles P-C4'-P energy: -57.777 tors. eta vs tors. theta energy: -101.674 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: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1091.882434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.882434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.264307 (E_RNA) where: Base-Base interactions energy: -741.663 where: short stacking energy: -307.538 Base-Backbone interact. energy: -0.560 local terms energy: -352.041533 where: bonds (distance) C4'-P energy: -64.656 bonds (distance) P-C4' energy: -70.091 flat angles C4'-P-C4' energy: -72.715 flat angles P-C4'-P energy: -57.386 tors. eta vs tors. theta energy: -87.194 Dist. restrs. and SS energy: 2.382 (S_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: 186 Temperature: 1.000000 Total energy: -1039.019323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.019323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.555973 (E_RNA) where: Base-Base interactions energy: -731.313 where: short stacking energy: -278.959 Base-Backbone interact. energy: -1.200 local terms energy: -312.043570 where: bonds (distance) C4'-P energy: -63.925 bonds (distance) P-C4' energy: -54.616 flat angles C4'-P-C4' energy: -70.699 flat angles P-C4'-P energy: -45.832 tors. eta vs tors. theta energy: -76.971 Dist. restrs. and SS energy: 5.537 (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: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -990.988065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.988065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.215944 (E_RNA) where: Base-Base interactions energy: -695.207 where: short stacking energy: -321.152 Base-Backbone interact. energy: -0.541 local terms energy: -302.467978 where: bonds (distance) C4'-P energy: -49.866 bonds (distance) P-C4' energy: -56.676 flat angles C4'-P-C4' energy: -67.267 flat angles P-C4'-P energy: -43.217 tors. eta vs tors. theta energy: -85.442 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: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -946.325910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.325910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.510837 (E_RNA) where: Base-Base interactions energy: -628.983 where: short stacking energy: -274.985 Base-Backbone interact. energy: -0.478 local terms energy: -322.050024 where: bonds (distance) C4'-P energy: -56.160 bonds (distance) P-C4' energy: -62.472 flat angles C4'-P-C4' energy: -70.057 flat angles P-C4'-P energy: -45.864 tors. eta vs tors. theta energy: -87.496 Dist. restrs. and SS energy: 5.185 (S_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: 186 Temperature: 1.150000 Total energy: -973.696795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.696795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.637768 (E_RNA) where: Base-Base interactions energy: -670.617 where: short stacking energy: -288.167 Base-Backbone interact. energy: -1.314 local terms energy: -303.706722 where: bonds (distance) C4'-P energy: -51.772 bonds (distance) P-C4' energy: -53.070 flat angles C4'-P-C4' energy: -74.755 flat angles P-C4'-P energy: -38.540 tors. eta vs tors. theta energy: -85.570 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -809.298351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.298351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.451093 (E_RNA) where: Base-Base interactions energy: -577.173 where: short stacking energy: -230.891 Base-Backbone interact. energy: -0.457 local terms energy: -236.821639 where: bonds (distance) C4'-P energy: -40.801 bonds (distance) P-C4' energy: -44.275 flat angles C4'-P-C4' energy: -51.020 flat angles P-C4'-P energy: -44.079 tors. eta vs tors. theta energy: -56.646 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: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -900.562439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.562439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.308314 (E_RNA) where: Base-Base interactions energy: -605.996 where: short stacking energy: -259.842 Base-Backbone interact. energy: 0.286 local terms energy: -296.598328 where: bonds (distance) C4'-P energy: -56.817 bonds (distance) P-C4' energy: -64.862 flat angles C4'-P-C4' energy: -72.313 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -69.555 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: 9, replica: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -771.807649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.807649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.822587 (E_RNA) where: Base-Base interactions energy: -531.838 where: short stacking energy: -215.230 Base-Backbone interact. energy: -0.845 local terms energy: -243.139584 where: bonds (distance) C4'-P energy: -63.424 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -55.133 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -52.774 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -711.183478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.183478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.474091 (E_RNA) where: Base-Base interactions energy: -495.607 where: short stacking energy: -196.241 Base-Backbone interact. energy: -0.933 local terms energy: -217.933754 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -54.413 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 3.291 (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: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1176.900483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.900483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.640976 (E_RNA) where: Base-Base interactions energy: -819.499 where: short stacking energy: -339.757 Base-Backbone interact. energy: -0.417 local terms energy: -362.724469 where: bonds (distance) C4'-P energy: -62.689 bonds (distance) P-C4' energy: -68.025 flat angles C4'-P-C4' energy: -75.152 flat angles P-C4'-P energy: -58.342 tors. eta vs tors. theta energy: -98.516 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: 2, replica: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1115.510399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.510399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.393520 (E_RNA) where: Base-Base interactions energy: -763.213 where: short stacking energy: -315.562 Base-Backbone interact. energy: 1.237 local terms energy: -355.417285 where: bonds (distance) C4'-P energy: -63.460 bonds (distance) P-C4' energy: -72.025 flat angles C4'-P-C4' energy: -75.698 flat angles P-C4'-P energy: -50.988 tors. eta vs tors. theta energy: -93.247 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: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1081.554755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.554755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.432043 (E_RNA) where: Base-Base interactions energy: -771.281 where: short stacking energy: -307.298 Base-Backbone interact. energy: 0.479 local terms energy: -317.630235 where: bonds (distance) C4'-P energy: -62.537 bonds (distance) P-C4' energy: -54.735 flat angles C4'-P-C4' energy: -62.766 flat angles P-C4'-P energy: -51.393 tors. eta vs tors. theta energy: -86.199 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: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -981.685972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.685972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.352823 (E_RNA) where: Base-Base interactions energy: -658.316 where: short stacking energy: -281.085 Base-Backbone interact. energy: -1.386 local terms energy: -327.650647 where: bonds (distance) C4'-P energy: -68.454 bonds (distance) P-C4' energy: -67.496 flat angles C4'-P-C4' energy: -70.972 flat angles P-C4'-P energy: -34.846 tors. eta vs tors. theta energy: -85.883 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: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -962.252482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.252482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.022460 (E_RNA) where: Base-Base interactions energy: -678.757 where: short stacking energy: -272.973 Base-Backbone interact. energy: -0.966 local terms energy: -289.299482 where: bonds (distance) C4'-P energy: -52.536 bonds (distance) P-C4' energy: -54.473 flat angles C4'-P-C4' energy: -65.854 flat angles P-C4'-P energy: -40.811 tors. eta vs tors. theta energy: -75.627 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: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -923.366332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.366332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.741530 (E_RNA) where: Base-Base interactions energy: -649.339 where: short stacking energy: -278.721 Base-Backbone interact. energy: 1.444 local terms energy: -277.847288 where: bonds (distance) C4'-P energy: -56.569 bonds (distance) P-C4' energy: -51.098 flat angles C4'-P-C4' energy: -63.667 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -74.248 Dist. restrs. and SS energy: 2.375 (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: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -821.684847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.684847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.637176 (E_RNA) where: Base-Base interactions energy: -557.242 where: short stacking energy: -220.733 Base-Backbone interact. energy: -0.589 local terms energy: -264.805695 where: bonds (distance) C4'-P energy: -59.692 bonds (distance) P-C4' energy: -54.977 flat angles C4'-P-C4' energy: -57.940 flat angles P-C4'-P energy: -33.911 tors. eta vs tors. theta energy: -58.286 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. 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: -863.515001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.515001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.294044 (E_RNA) where: Base-Base interactions energy: -581.709 where: short stacking energy: -239.207 Base-Backbone interact. energy: 0.305 local terms energy: -283.889841 where: bonds (distance) C4'-P energy: -59.116 bonds (distance) P-C4' energy: -51.481 flat angles C4'-P-C4' energy: -70.149 flat angles P-C4'-P energy: -38.985 tors. eta vs tors. theta energy: -64.158 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: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -754.396639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.396639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.246103 (E_RNA) where: Base-Base interactions energy: -522.324 where: short stacking energy: -232.948 Base-Backbone interact. energy: 1.410 local terms energy: -235.331489 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -55.464 flat angles C4'-P-C4' energy: -57.412 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -51.241 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: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -751.017656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.017656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.954539 (E_RNA) where: Base-Base interactions energy: -501.810 where: short stacking energy: -229.645 Base-Backbone interact. energy: 0.998 local terms energy: -253.142302 where: bonds (distance) C4'-P energy: -59.303 bonds (distance) P-C4' energy: -54.172 flat angles C4'-P-C4' energy: -52.443 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -61.079 Dist. restrs. and SS energy: 2.937 (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: 188 Temperature: 0.900000 Total energy: -1170.685597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.685597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.841867 (E_RNA) where: Base-Base interactions energy: -815.018 where: short stacking energy: -336.878 Base-Backbone interact. energy: -1.123 local terms energy: -360.700577 where: bonds (distance) C4'-P energy: -71.776 bonds (distance) P-C4' energy: -59.711 flat angles C4'-P-C4' energy: -78.464 flat angles P-C4'-P energy: -53.242 tors. eta vs tors. theta energy: -97.508 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: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1078.254031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.254031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.372536 (E_RNA) where: Base-Base interactions energy: -738.472 where: short stacking energy: -299.009 Base-Backbone interact. energy: -1.235 local terms energy: -340.664960 where: bonds (distance) C4'-P energy: -63.971 bonds (distance) P-C4' energy: -73.121 flat angles C4'-P-C4' energy: -74.461 flat angles P-C4'-P energy: -46.756 tors. eta vs tors. theta energy: -82.356 Dist. restrs. and SS energy: 2.119 (S_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: 188 Temperature: 1.000000 Total energy: -1084.971974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.971974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.463320 (E_RNA) where: Base-Base interactions energy: -741.082 where: short stacking energy: -300.103 Base-Backbone interact. energy: -0.456 local terms energy: -349.925140 where: bonds (distance) C4'-P energy: -68.042 bonds (distance) P-C4' energy: -72.286 flat angles C4'-P-C4' energy: -68.019 flat angles P-C4'-P energy: -53.750 tors. eta vs tors. theta energy: -87.829 Dist. restrs. and SS energy: 6.491 (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: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1008.487893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.487893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.155133 (E_RNA) where: Base-Base interactions energy: -697.682 where: short stacking energy: -315.266 Base-Backbone interact. energy: -0.119 local terms energy: -317.353801 where: bonds (distance) C4'-P energy: -52.456 bonds (distance) P-C4' energy: -54.805 flat angles C4'-P-C4' energy: -66.343 flat angles P-C4'-P energy: -52.252 tors. eta vs tors. theta energy: -91.498 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: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -973.163621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.163621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.187311 (E_RNA) where: Base-Base interactions energy: -693.212 where: short stacking energy: -283.207 Base-Backbone interact. energy: -0.386 local terms energy: -286.589676 where: bonds (distance) C4'-P energy: -55.203 bonds (distance) P-C4' energy: -52.701 flat angles C4'-P-C4' energy: -59.065 flat angles P-C4'-P energy: -38.321 tors. eta vs tors. theta energy: -81.299 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: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -913.914652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.914652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.355154 (E_RNA) where: Base-Base interactions energy: -626.206 where: short stacking energy: -273.399 Base-Backbone interact. energy: -0.453 local terms energy: -289.696397 where: bonds (distance) C4'-P energy: -52.835 bonds (distance) P-C4' energy: -58.404 flat angles C4'-P-C4' energy: -64.409 flat angles P-C4'-P energy: -40.178 tors. eta vs tors. theta energy: -73.870 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: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -856.536273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.536273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.137700 (E_RNA) where: Base-Base interactions energy: -592.912 where: short stacking energy: -239.182 Base-Backbone interact. energy: -1.658 local terms energy: -263.567461 where: bonds (distance) C4'-P energy: -51.351 bonds (distance) P-C4' energy: -52.189 flat angles C4'-P-C4' energy: -59.510 flat angles P-C4'-P energy: -46.515 tors. eta vs tors. theta energy: -54.003 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: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -838.132154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.132154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.282573 (E_RNA) where: Base-Base interactions energy: -575.191 where: short stacking energy: -237.124 Base-Backbone interact. energy: -1.081 local terms energy: -263.010872 where: bonds (distance) C4'-P energy: -53.010 bonds (distance) P-C4' energy: -63.085 flat angles C4'-P-C4' energy: -59.997 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -54.929 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: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -799.643938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.643938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.356521 (E_RNA) where: Base-Base interactions energy: -542.599 where: short stacking energy: -224.538 Base-Backbone interact. energy: -1.295 local terms energy: -258.462457 where: bonds (distance) C4'-P energy: -49.163 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -68.079 flat angles P-C4'-P energy: -38.866 tors. eta vs tors. theta energy: -57.232 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: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -794.516247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.516247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.721900 (E_RNA) where: Base-Base interactions energy: -532.991 where: short stacking energy: -214.043 Base-Backbone interact. energy: 0.225 local terms energy: -262.955899 where: bonds (distance) C4'-P energy: -53.884 bonds (distance) P-C4' energy: -55.396 flat angles C4'-P-C4' energy: -58.913 flat angles P-C4'-P energy: -40.326 tors. eta vs tors. theta energy: -54.437 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: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1155.189401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.189401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.123571 (E_RNA) where: Base-Base interactions energy: -798.830 where: short stacking energy: -334.005 Base-Backbone interact. energy: -0.546 local terms energy: -361.748347 where: bonds (distance) C4'-P energy: -61.272 bonds (distance) P-C4' energy: -64.669 flat angles C4'-P-C4' energy: -75.736 flat angles P-C4'-P energy: -54.148 tors. eta vs tors. theta energy: -105.923 Dist. restrs. and SS energy: 5.934 (S_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: -1087.097245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.097245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.887057 (E_RNA) where: Base-Base interactions energy: -763.372 where: short stacking energy: -311.945 Base-Backbone interact. energy: 0.440 local terms energy: -329.955618 where: bonds (distance) C4'-P energy: -55.563 bonds (distance) P-C4' energy: -66.594 flat angles C4'-P-C4' energy: -71.130 flat angles P-C4'-P energy: -49.808 tors. eta vs tors. theta energy: -86.861 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: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1060.352809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.352809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.631156 (E_RNA) where: Base-Base interactions energy: -733.664 where: short stacking energy: -298.992 Base-Backbone interact. energy: -0.023 local terms energy: -328.944046 where: bonds (distance) C4'-P energy: -61.559 bonds (distance) P-C4' energy: -67.420 flat angles C4'-P-C4' energy: -66.300 flat angles P-C4'-P energy: -40.156 tors. eta vs tors. theta energy: -93.509 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: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1020.476097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.476097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.584295 (E_RNA) where: Base-Base interactions energy: -699.034 where: short stacking energy: -317.797 Base-Backbone interact. energy: -0.774 local terms energy: -326.775879 where: bonds (distance) C4'-P energy: -55.905 bonds (distance) P-C4' energy: -57.706 flat angles C4'-P-C4' energy: -72.002 flat angles P-C4'-P energy: -46.621 tors. eta vs tors. theta energy: -94.542 Dist. restrs. and SS energy: 6.108 (S_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: 189 Temperature: 1.100000 Total energy: -935.524201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.524201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.030247 (E_RNA) where: Base-Base interactions energy: -617.619 where: short stacking energy: -266.415 Base-Backbone interact. energy: -1.209 local terms energy: -322.202313 where: bonds (distance) C4'-P energy: -57.025 bonds (distance) P-C4' energy: -70.667 flat angles C4'-P-C4' energy: -76.485 flat angles P-C4'-P energy: -44.607 tors. eta vs tors. theta energy: -73.418 Dist. restrs. and SS energy: 5.506 (S_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: 189 Temperature: 1.150000 Total energy: -929.042177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.042177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.970688 (E_RNA) where: Base-Base interactions energy: -617.371 where: short stacking energy: -269.170 Base-Backbone interact. energy: -0.086 local terms energy: -313.513359 where: bonds (distance) C4'-P energy: -54.636 bonds (distance) P-C4' energy: -62.417 flat angles C4'-P-C4' energy: -70.766 flat angles P-C4'-P energy: -44.493 tors. eta vs tors. theta energy: -81.202 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: 7, replica: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -904.202352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.202352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.595684 (E_RNA) where: Base-Base interactions energy: -618.617 where: short stacking energy: -258.071 Base-Backbone interact. energy: -0.335 local terms energy: -287.644203 where: bonds (distance) C4'-P energy: -44.438 bonds (distance) P-C4' energy: -56.208 flat angles C4'-P-C4' energy: -61.831 flat angles P-C4'-P energy: -50.831 tors. eta vs tors. theta energy: -74.337 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -813.774073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.774073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.533748 (E_RNA) where: Base-Base interactions energy: -546.609 where: short stacking energy: -220.115 Base-Backbone interact. energy: -0.162 local terms energy: -268.763004 where: bonds (distance) C4'-P energy: -50.263 bonds (distance) P-C4' energy: -58.105 flat angles C4'-P-C4' energy: -57.217 flat angles P-C4'-P energy: -50.900 tors. eta vs tors. theta energy: -52.278 Dist. restrs. and SS energy: 1.760 (S_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: 189 Temperature: 1.300000 Total energy: -830.918213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.918213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.634934 (E_RNA) where: Base-Base interactions energy: -556.352 where: short stacking energy: -230.398 Base-Backbone interact. energy: -0.639 local terms energy: -276.643756 where: bonds (distance) C4'-P energy: -57.923 bonds (distance) P-C4' energy: -65.376 flat angles C4'-P-C4' energy: -67.262 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -56.326 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: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -711.693947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.693947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.725261 (E_RNA) where: Base-Base interactions energy: -481.137 where: short stacking energy: -196.392 Base-Backbone interact. energy: -1.327 local terms energy: -236.261259 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -57.246 flat angles C4'-P-C4' energy: -52.791 flat angles P-C4'-P energy: -37.359 tors. eta vs tors. theta energy: -49.030 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: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1176.073251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.073251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.674685 (E_RNA) where: Base-Base interactions energy: -821.076 where: short stacking energy: -355.742 Base-Backbone interact. energy: -0.399 local terms energy: -361.199716 where: bonds (distance) C4'-P energy: -68.561 bonds (distance) P-C4' energy: -65.024 flat angles C4'-P-C4' energy: -70.081 flat angles P-C4'-P energy: -53.813 tors. eta vs tors. theta energy: -103.721 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: 2, replica: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1091.830385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.830385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.445586 (E_RNA) where: Base-Base interactions energy: -744.599 where: short stacking energy: -316.976 Base-Backbone interact. energy: -1.100 local terms energy: -352.746879 where: bonds (distance) C4'-P energy: -66.009 bonds (distance) P-C4' energy: -68.601 flat angles C4'-P-C4' energy: -73.483 flat angles P-C4'-P energy: -59.451 tors. eta vs tors. theta energy: -85.203 Dist. restrs. and SS energy: 6.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1054.268398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.268398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.635873 (E_RNA) where: Base-Base interactions energy: -734.112 where: short stacking energy: -304.606 Base-Backbone interact. energy: -1.407 local terms energy: -320.116862 where: bonds (distance) C4'-P energy: -67.068 bonds (distance) P-C4' energy: -59.954 flat angles C4'-P-C4' energy: -63.462 flat angles P-C4'-P energy: -46.488 tors. eta vs tors. theta energy: -83.145 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: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -989.955927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.955927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.514750 (E_RNA) where: Base-Base interactions energy: -651.758 where: short stacking energy: -303.515 Base-Backbone interact. energy: -0.469 local terms energy: -344.287288 where: bonds (distance) C4'-P energy: -60.014 bonds (distance) P-C4' energy: -69.318 flat angles C4'-P-C4' energy: -64.953 flat angles P-C4'-P energy: -55.740 tors. eta vs tors. theta energy: -94.262 Dist. restrs. and SS energy: 6.559 (S_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: 190 Temperature: 1.100000 Total energy: -944.734486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.734486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.235087 (E_RNA) where: Base-Base interactions energy: -665.674 where: short stacking energy: -271.394 Base-Backbone interact. energy: -0.831 local terms energy: -284.730297 where: bonds (distance) C4'-P energy: -62.596 bonds (distance) P-C4' energy: -49.404 flat angles C4'-P-C4' energy: -61.379 flat angles P-C4'-P energy: -42.783 tors. eta vs tors. theta energy: -68.569 Dist. restrs. and SS energy: 6.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -924.884392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.884392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.168490 (E_RNA) where: Base-Base interactions energy: -612.487 where: short stacking energy: -261.276 Base-Backbone interact. energy: 1.208 local terms energy: -315.889606 where: bonds (distance) C4'-P energy: -62.814 bonds (distance) P-C4' energy: -64.286 flat angles C4'-P-C4' energy: -68.358 flat angles P-C4'-P energy: -45.246 tors. eta vs tors. theta energy: -75.186 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -874.888871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.888871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.519648 (E_RNA) where: Base-Base interactions energy: -606.189 where: short stacking energy: -253.241 Base-Backbone interact. energy: 5.109 local terms energy: -278.439570 where: bonds (distance) C4'-P energy: -64.681 bonds (distance) P-C4' energy: -52.260 flat angles C4'-P-C4' energy: -51.880 flat angles P-C4'-P energy: -41.268 tors. eta vs tors. theta energy: -68.351 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: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -789.893192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.893192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.369047 (E_RNA) where: Base-Base interactions energy: -539.791 where: short stacking energy: -221.665 Base-Backbone interact. energy: -0.999 local terms energy: -249.579432 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -60.183 flat angles C4'-P-C4' energy: -59.976 flat angles P-C4'-P energy: -42.860 tors. eta vs tors. theta energy: -49.713 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: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -769.884195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.884195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.186227 (E_RNA) where: Base-Base interactions energy: -518.990 where: short stacking energy: -207.854 Base-Backbone interact. energy: -2.721 local terms energy: -252.475111 where: bonds (distance) C4'-P energy: -51.236 bonds (distance) P-C4' energy: -56.035 flat angles C4'-P-C4' energy: -65.989 flat angles P-C4'-P energy: -36.526 tors. eta vs tors. theta energy: -42.690 Dist. restrs. and SS energy: 4.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -739.957415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.957415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.255403 (E_RNA) where: Base-Base interactions energy: -502.736 where: short stacking energy: -206.669 Base-Backbone interact. energy: -0.968 local terms energy: -242.551307 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -62.381 flat angles C4'-P-C4' energy: -57.273 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -44.743 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: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1171.157711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.157711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.320854 (E_RNA) where: Base-Base interactions energy: -819.182 where: short stacking energy: -348.906 Base-Backbone interact. energy: -1.296 local terms energy: -356.843194 where: bonds (distance) C4'-P energy: -62.213 bonds (distance) P-C4' energy: -72.894 flat angles C4'-P-C4' energy: -70.355 flat angles P-C4'-P energy: -51.202 tors. eta vs tors. theta energy: -100.180 Dist. restrs. and SS energy: 6.163 (S_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: -1091.789692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.789692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.055863 (E_RNA) where: Base-Base interactions energy: -768.522 where: short stacking energy: -305.460 Base-Backbone interact. energy: -0.984 local terms energy: -328.549145 where: bonds (distance) C4'-P energy: -56.867 bonds (distance) P-C4' energy: -67.934 flat angles C4'-P-C4' energy: -70.670 flat angles P-C4'-P energy: -44.593 tors. eta vs tors. theta energy: -88.485 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: 191 Temperature: 1.000000 Total energy: -1062.752298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.752298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.251049 (E_RNA) where: Base-Base interactions energy: -734.309 where: short stacking energy: -302.468 Base-Backbone interact. energy: -1.738 local terms energy: -328.203726 where: bonds (distance) C4'-P energy: -55.275 bonds (distance) P-C4' energy: -66.201 flat angles C4'-P-C4' energy: -69.542 flat angles P-C4'-P energy: -43.943 tors. eta vs tors. theta energy: -93.243 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: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -995.048727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.048727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.231644 (E_RNA) where: Base-Base interactions energy: -687.689 where: short stacking energy: -278.108 Base-Backbone interact. energy: 0.741 local terms energy: -314.282970 where: bonds (distance) C4'-P energy: -50.178 bonds (distance) P-C4' energy: -59.232 flat angles C4'-P-C4' energy: -69.675 flat angles P-C4'-P energy: -45.398 tors. eta vs tors. theta energy: -89.800 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: 191 Temperature: 1.100000 Total energy: -974.560656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.560656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.814131 (E_RNA) where: Base-Base interactions energy: -653.015 where: short stacking energy: -296.533 Base-Backbone interact. energy: -0.435 local terms energy: -326.363346 where: bonds (distance) C4'-P energy: -60.946 bonds (distance) P-C4' energy: -62.081 flat angles C4'-P-C4' energy: -64.184 flat angles P-C4'-P energy: -45.947 tors. eta vs tors. theta energy: -93.206 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: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -917.744678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.744678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.778371 (E_RNA) where: Base-Base interactions energy: -624.884 where: short stacking energy: -272.575 Base-Backbone interact. energy: 0.134 local terms energy: -295.029055 where: bonds (distance) C4'-P energy: -63.907 bonds (distance) P-C4' energy: -49.951 flat angles C4'-P-C4' energy: -62.006 flat angles P-C4'-P energy: -44.085 tors. eta vs tors. theta energy: -75.080 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: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -914.412250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.412250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.425642 (E_RNA) where: Base-Base interactions energy: -636.238 where: short stacking energy: -268.038 Base-Backbone interact. energy: -1.319 local terms energy: -278.869304 where: bonds (distance) C4'-P energy: -54.094 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -63.976 flat angles P-C4'-P energy: -40.952 tors. eta vs tors. theta energy: -75.564 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: 8, replica: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -779.759069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.759069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.350404 (E_RNA) where: Base-Base interactions energy: -529.750 where: short stacking energy: -206.938 Base-Backbone interact. energy: -1.342 local terms energy: -250.258341 where: bonds (distance) C4'-P energy: -61.990 bonds (distance) P-C4' energy: -50.237 flat angles C4'-P-C4' energy: -50.088 flat angles P-C4'-P energy: -36.163 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 1.591 (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: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -790.222658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.222658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.462034 (E_RNA) where: Base-Base interactions energy: -543.737 where: short stacking energy: -227.809 Base-Backbone interact. energy: -1.390 local terms energy: -254.335020 where: bonds (distance) C4'-P energy: -63.082 bonds (distance) P-C4' energy: -55.027 flat angles C4'-P-C4' energy: -54.930 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -60.427 Dist. restrs. and SS energy: 9.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -746.761721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.761721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.919834 (E_RNA) where: Base-Base interactions energy: -515.923 where: short stacking energy: -221.981 Base-Backbone interact. energy: -0.310 local terms energy: -232.686032 where: bonds (distance) C4'-P energy: -43.493 bonds (distance) P-C4' energy: -47.273 flat angles C4'-P-C4' energy: -58.551 flat angles P-C4'-P energy: -35.479 tors. eta vs tors. theta energy: -47.890 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: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1170.045731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.045731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.018606 (E_RNA) where: Base-Base interactions energy: -800.341 where: short stacking energy: -344.897 Base-Backbone interact. energy: -0.401 local terms energy: -375.277347 where: bonds (distance) C4'-P energy: -65.667 bonds (distance) P-C4' energy: -68.837 flat angles C4'-P-C4' energy: -75.968 flat angles P-C4'-P energy: -53.585 tors. eta vs tors. theta energy: -111.222 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: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1091.344797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.344797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.568913 (E_RNA) where: Base-Base interactions energy: -766.859 where: short stacking energy: -322.037 Base-Backbone interact. energy: 0.737 local terms energy: -331.446940 where: bonds (distance) C4'-P energy: -63.605 bonds (distance) P-C4' energy: -63.989 flat angles C4'-P-C4' energy: -72.537 flat angles P-C4'-P energy: -46.825 tors. eta vs tors. theta energy: -84.491 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: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1056.108593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.108593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.752301 (E_RNA) where: Base-Base interactions energy: -716.769 where: short stacking energy: -313.830 Base-Backbone interact. energy: -1.597 local terms energy: -339.386934 where: bonds (distance) C4'-P energy: -58.833 bonds (distance) P-C4' energy: -63.039 flat angles C4'-P-C4' energy: -75.635 flat angles P-C4'-P energy: -49.022 tors. eta vs tors. theta energy: -92.858 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: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1006.923225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.923225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.306999 (E_RNA) where: Base-Base interactions energy: -687.856 where: short stacking energy: -284.322 Base-Backbone interact. energy: -1.359 local terms energy: -325.091817 where: bonds (distance) C4'-P energy: -59.958 bonds (distance) P-C4' energy: -65.054 flat angles C4'-P-C4' energy: -65.607 flat angles P-C4'-P energy: -47.673 tors. eta vs tors. theta energy: -86.800 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: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -948.626114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.626114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.977386 (E_RNA) where: Base-Base interactions energy: -646.987 where: short stacking energy: -288.965 Base-Backbone interact. energy: -1.493 local terms energy: -306.497305 where: bonds (distance) C4'-P energy: -61.708 bonds (distance) P-C4' energy: -65.811 flat angles C4'-P-C4' energy: -53.713 flat angles P-C4'-P energy: -41.461 tors. eta vs tors. theta energy: -83.805 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: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -889.086936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.086936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.612261 (E_RNA) where: Base-Base interactions energy: -605.880 where: short stacking energy: -261.392 Base-Backbone interact. energy: -0.467 local terms energy: -288.265267 where: bonds (distance) C4'-P energy: -51.795 bonds (distance) P-C4' energy: -53.713 flat angles C4'-P-C4' energy: -56.752 flat angles P-C4'-P energy: -50.281 tors. eta vs tors. theta energy: -75.724 Dist. restrs. and SS energy: 5.525 (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: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -892.644576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.644576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.143185 (E_RNA) where: Base-Base interactions energy: -606.020 where: short stacking energy: -260.104 Base-Backbone interact. energy: 0.408 local terms energy: -288.531291 where: bonds (distance) C4'-P energy: -58.661 bonds (distance) P-C4' energy: -48.551 flat angles C4'-P-C4' energy: -62.078 flat angles P-C4'-P energy: -38.118 tors. eta vs tors. theta energy: -81.124 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: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -789.174673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.174673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.543503 (E_RNA) where: Base-Base interactions energy: -568.050 where: short stacking energy: -221.834 Base-Backbone interact. energy: -1.895 local terms energy: -222.598658 where: bonds (distance) C4'-P energy: -47.898 bonds (distance) P-C4' energy: -49.926 flat angles C4'-P-C4' energy: -49.015 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -42.386 Dist. restrs. and SS energy: 3.369 (S_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: 192 Temperature: 1.300000 Total energy: -785.396857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.396857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.239986 (E_RNA) where: Base-Base interactions energy: -539.256 where: short stacking energy: -229.229 Base-Backbone interact. energy: -0.445 local terms energy: -257.538537 where: bonds (distance) C4'-P energy: -48.700 bonds (distance) P-C4' energy: -60.566 flat angles C4'-P-C4' energy: -59.082 flat angles P-C4'-P energy: -34.648 tors. eta vs tors. theta energy: -54.543 Dist. restrs. and SS energy: 11.843 (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: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -801.849933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.849933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.584085 (E_RNA) where: Base-Base interactions energy: -536.558 where: short stacking energy: -228.735 Base-Backbone interact. energy: -1.416 local terms energy: -266.610480 where: bonds (distance) C4'-P energy: -58.756 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -58.358 flat angles P-C4'-P energy: -42.819 tors. eta vs tors. theta energy: -58.848 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. 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: -1163.030002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.030002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.939317 (E_RNA) where: Base-Base interactions energy: -806.339 where: short stacking energy: -333.779 Base-Backbone interact. energy: -0.596 local terms energy: -363.004575 where: bonds (distance) C4'-P energy: -64.419 bonds (distance) P-C4' energy: -61.388 flat angles C4'-P-C4' energy: -73.934 flat angles P-C4'-P energy: -60.363 tors. eta vs tors. theta energy: -102.901 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: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1094.045946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.045946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.919371 (E_RNA) where: Base-Base interactions energy: -739.609 where: short stacking energy: -325.493 Base-Backbone interact. energy: -0.862 local terms energy: -355.448416 where: bonds (distance) C4'-P energy: -64.674 bonds (distance) P-C4' energy: -64.562 flat angles C4'-P-C4' energy: -71.264 flat angles P-C4'-P energy: -58.688 tors. eta vs tors. theta energy: -96.261 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: 3, replica: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1063.257588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.257588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.732406 (E_RNA) where: Base-Base interactions energy: -738.465 where: short stacking energy: -291.830 Base-Backbone interact. energy: 2.111 local terms energy: -333.378652 where: bonds (distance) C4'-P energy: -62.287 bonds (distance) P-C4' energy: -63.172 flat angles C4'-P-C4' energy: -72.428 flat angles P-C4'-P energy: -49.046 tors. eta vs tors. theta energy: -86.446 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: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1035.398116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.398116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.399439 (E_RNA) where: Base-Base interactions energy: -717.758 where: short stacking energy: -313.544 Base-Backbone interact. energy: -1.583 local terms energy: -323.058921 where: bonds (distance) C4'-P energy: -70.526 bonds (distance) P-C4' energy: -61.648 flat angles C4'-P-C4' energy: -70.458 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: -88.949 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: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -968.566215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.566215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.527294 (E_RNA) where: Base-Base interactions energy: -668.733 where: short stacking energy: -305.127 Base-Backbone interact. energy: -0.398 local terms energy: -306.396273 where: bonds (distance) C4'-P energy: -46.316 bonds (distance) P-C4' energy: -63.972 flat angles C4'-P-C4' energy: -60.724 flat angles P-C4'-P energy: -46.451 tors. eta vs tors. theta energy: -88.933 Dist. restrs. and SS energy: 6.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -906.198376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.198376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.139727 (E_RNA) where: Base-Base interactions energy: -632.622 where: short stacking energy: -277.129 Base-Backbone interact. energy: -0.636 local terms energy: -274.881670 where: bonds (distance) C4'-P energy: -51.285 bonds (distance) P-C4' energy: -44.606 flat angles C4'-P-C4' energy: -63.573 flat angles P-C4'-P energy: -41.494 tors. eta vs tors. theta energy: -73.924 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -889.806364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.806364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.092855 (E_RNA) where: Base-Base interactions energy: -597.644 where: short stacking energy: -260.972 Base-Backbone interact. energy: 0.217 local terms energy: -297.665831 where: bonds (distance) C4'-P energy: -52.963 bonds (distance) P-C4' energy: -67.607 flat angles C4'-P-C4' energy: -70.444 flat angles P-C4'-P energy: -37.452 tors. eta vs tors. theta energy: -69.201 Dist. restrs. and SS energy: 5.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -790.622067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.622067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.854927 (E_RNA) where: Base-Base interactions energy: -547.018 where: short stacking energy: -225.270 Base-Backbone interact. energy: -1.338 local terms energy: -244.498907 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -54.625 flat angles C4'-P-C4' energy: -58.134 flat angles P-C4'-P energy: -40.193 tors. eta vs tors. theta energy: -53.020 Dist. restrs. and SS energy: 2.233 (S_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: 193 Temperature: 1.300000 Total energy: -809.371176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.371176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.076935 (E_RNA) where: Base-Base interactions energy: -543.716 where: short stacking energy: -231.581 Base-Backbone interact. energy: -1.037 local terms energy: -277.324061 where: bonds (distance) C4'-P energy: -52.114 bonds (distance) P-C4' energy: -57.986 flat angles C4'-P-C4' energy: -54.221 flat angles P-C4'-P energy: -48.201 tors. eta vs tors. theta energy: -64.802 Dist. restrs. and SS energy: 12.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -784.139375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.139375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.316240 (E_RNA) where: Base-Base interactions energy: -536.128 where: short stacking energy: -220.947 Base-Backbone interact. energy: -0.756 local terms energy: -253.432519 where: bonds (distance) C4'-P energy: -45.438 bonds (distance) P-C4' energy: -56.332 flat angles C4'-P-C4' energy: -56.174 flat angles P-C4'-P energy: -35.545 tors. eta vs tors. theta energy: -59.944 Dist. restrs. and SS energy: 6.177 (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: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1180.611005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.611005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.740176 (E_RNA) where: Base-Base interactions energy: -816.096 where: short stacking energy: -342.885 Base-Backbone interact. energy: -0.543 local terms energy: -369.101411 where: bonds (distance) C4'-P energy: -72.293 bonds (distance) P-C4' energy: -71.220 flat angles C4'-P-C4' energy: -76.605 flat angles P-C4'-P energy: -47.948 tors. eta vs tors. theta energy: -101.036 Dist. restrs. and SS energy: 5.129 (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: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1103.228918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.228918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.528140 (E_RNA) where: Base-Base interactions energy: -757.684 where: short stacking energy: -327.680 Base-Backbone interact. energy: 0.929 local terms energy: -347.773452 where: bonds (distance) C4'-P energy: -64.881 bonds (distance) P-C4' energy: -61.295 flat angles C4'-P-C4' energy: -72.416 flat angles P-C4'-P energy: -53.636 tors. eta vs tors. theta energy: -95.545 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: 3, replica: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1071.439656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.439656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.999981 (E_RNA) where: Base-Base interactions energy: -751.372 where: short stacking energy: -326.306 Base-Backbone interact. energy: -1.848 local terms energy: -324.780612 where: bonds (distance) C4'-P energy: -62.617 bonds (distance) P-C4' energy: -60.965 flat angles C4'-P-C4' energy: -68.050 flat angles P-C4'-P energy: -43.972 tors. eta vs tors. theta energy: -89.176 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: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1031.192109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.192109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.658683 (E_RNA) where: Base-Base interactions energy: -718.773 where: short stacking energy: -287.745 Base-Backbone interact. energy: -1.518 local terms energy: -317.367271 where: bonds (distance) C4'-P energy: -62.518 bonds (distance) P-C4' energy: -62.214 flat angles C4'-P-C4' energy: -67.703 flat angles P-C4'-P energy: -40.430 tors. eta vs tors. theta energy: -84.502 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: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -937.807595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.807595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.393813 (E_RNA) where: Base-Base interactions energy: -624.679 where: short stacking energy: -280.741 Base-Backbone interact. energy: -0.327 local terms energy: -314.387545 where: bonds (distance) C4'-P energy: -55.652 bonds (distance) P-C4' energy: -61.151 flat angles C4'-P-C4' energy: -67.263 flat angles P-C4'-P energy: -48.426 tors. eta vs tors. theta energy: -81.895 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -944.703098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.703098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.569448 (E_RNA) where: Base-Base interactions energy: -659.493 where: short stacking energy: -278.410 Base-Backbone interact. energy: -0.681 local terms energy: -291.395475 where: bonds (distance) C4'-P energy: -50.015 bonds (distance) P-C4' energy: -59.253 flat angles C4'-P-C4' energy: -53.858 flat angles P-C4'-P energy: -50.743 tors. eta vs tors. theta energy: -77.526 Dist. restrs. and SS energy: 6.866 (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: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -901.576590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.576590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.767487 (E_RNA) where: Base-Base interactions energy: -605.085 where: short stacking energy: -251.393 Base-Backbone interact. energy: -0.583 local terms energy: -302.099111 where: bonds (distance) C4'-P energy: -58.280 bonds (distance) P-C4' energy: -56.671 flat angles C4'-P-C4' energy: -64.519 flat angles P-C4'-P energy: -50.841 tors. eta vs tors. theta energy: -71.788 Dist. restrs. and SS energy: 6.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -803.763291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.763291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.369859 (E_RNA) where: Base-Base interactions energy: -530.668 where: short stacking energy: -209.991 Base-Backbone interact. energy: -0.780 local terms energy: -273.921335 where: bonds (distance) C4'-P energy: -55.313 bonds (distance) P-C4' energy: -62.399 flat angles C4'-P-C4' energy: -57.224 flat angles P-C4'-P energy: -34.450 tors. eta vs tors. theta energy: -64.535 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: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -808.373799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.373799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.774533 (E_RNA) where: Base-Base interactions energy: -564.689 where: short stacking energy: -228.785 Base-Backbone interact. energy: 3.763 local terms energy: -248.848835 where: bonds (distance) C4'-P energy: -55.374 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -53.765 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -61.698 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: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -775.691504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.691504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.716494 (E_RNA) where: Base-Base interactions energy: -539.711 where: short stacking energy: -211.945 Base-Backbone interact. energy: 2.525 local terms energy: -244.530338 where: bonds (distance) C4'-P energy: -46.081 bonds (distance) P-C4' energy: -63.369 flat angles C4'-P-C4' energy: -54.414 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -57.238 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: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1153.462905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.462905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.915728 (E_RNA) where: Base-Base interactions energy: -809.479 where: short stacking energy: -333.594 Base-Backbone interact. energy: -0.649 local terms energy: -349.787909 where: bonds (distance) C4'-P energy: -61.383 bonds (distance) P-C4' energy: -65.644 flat angles C4'-P-C4' energy: -74.838 flat angles P-C4'-P energy: -46.689 tors. eta vs tors. theta energy: -101.235 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: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1099.798443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.798443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.598339 (E_RNA) where: Base-Base interactions energy: -746.748 where: short stacking energy: -327.292 Base-Backbone interact. energy: -1.480 local terms energy: -353.370768 where: bonds (distance) C4'-P energy: -66.690 bonds (distance) P-C4' energy: -63.499 flat angles C4'-P-C4' energy: -74.903 flat angles P-C4'-P energy: -52.659 tors. eta vs tors. theta energy: -95.620 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1068.714856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.714856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.849882 (E_RNA) where: Base-Base interactions energy: -762.151 where: short stacking energy: -314.213 Base-Backbone interact. energy: 3.512 local terms energy: -317.211399 where: bonds (distance) C4'-P energy: -62.226 bonds (distance) P-C4' energy: -55.559 flat angles C4'-P-C4' energy: -63.029 flat angles P-C4'-P energy: -47.666 tors. eta vs tors. theta energy: -88.733 Dist. restrs. and SS energy: 7.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1040.134712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.134712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.370084 (E_RNA) where: Base-Base interactions energy: -737.905 where: short stacking energy: -293.979 Base-Backbone interact. energy: -1.441 local terms energy: -307.023868 where: bonds (distance) C4'-P energy: -61.960 bonds (distance) P-C4' energy: -59.457 flat angles C4'-P-C4' energy: -64.647 flat angles P-C4'-P energy: -41.735 tors. eta vs tors. theta energy: -79.225 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: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -942.825149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.825149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.204175 (E_RNA) where: Base-Base interactions energy: -651.057 where: short stacking energy: -275.474 Base-Backbone interact. energy: -0.695 local terms energy: -292.452052 where: bonds (distance) C4'-P energy: -50.292 bonds (distance) P-C4' energy: -50.745 flat angles C4'-P-C4' energy: -68.343 flat angles P-C4'-P energy: -48.241 tors. eta vs tors. theta energy: -74.831 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -915.583557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.583557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.177644 (E_RNA) where: Base-Base interactions energy: -649.644 where: short stacking energy: -269.807 Base-Backbone interact. energy: 1.397 local terms energy: -273.930486 where: bonds (distance) C4'-P energy: -51.553 bonds (distance) P-C4' energy: -56.279 flat angles C4'-P-C4' energy: -55.071 flat angles P-C4'-P energy: -43.301 tors. eta vs tors. theta energy: -67.726 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: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -903.459959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.459959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.592247 (E_RNA) where: Base-Base interactions energy: -614.315 where: short stacking energy: -265.593 Base-Backbone interact. energy: -1.971 local terms energy: -293.306138 where: bonds (distance) C4'-P energy: -50.502 bonds (distance) P-C4' energy: -64.061 flat angles C4'-P-C4' energy: -66.008 flat angles P-C4'-P energy: -37.600 tors. eta vs tors. theta energy: -75.135 Dist. restrs. and SS energy: 6.132 (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: 195 Temperature: 1.250000 Total energy: -800.822547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.822547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.652549 (E_RNA) where: Base-Base interactions energy: -528.224 where: short stacking energy: -219.761 Base-Backbone interact. energy: -0.452 local terms energy: -272.976340 where: bonds (distance) C4'-P energy: -55.131 bonds (distance) P-C4' energy: -55.452 flat angles C4'-P-C4' energy: -64.605 flat angles P-C4'-P energy: -41.693 tors. eta vs tors. theta energy: -56.095 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -809.919949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.919949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.622103 (E_RNA) where: Base-Base interactions energy: -556.803 where: short stacking energy: -233.506 Base-Backbone interact. energy: 0.176 local terms energy: -256.995007 where: bonds (distance) C4'-P energy: -52.519 bonds (distance) P-C4' energy: -53.049 flat angles C4'-P-C4' energy: -58.673 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -58.847 Dist. restrs. and SS energy: 3.702 (S_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: 195 Temperature: 1.350000 Total energy: -757.755203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.755203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.103072 (E_RNA) where: Base-Base interactions energy: -537.152 where: short stacking energy: -221.512 Base-Backbone interact. energy: -0.725 local terms energy: -223.225846 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -49.853 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -53.120 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. 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: -1153.678148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.678148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.733828 (E_RNA) where: Base-Base interactions energy: -793.870 where: short stacking energy: -337.565 Base-Backbone interact. energy: -0.483 local terms energy: -366.380147 where: bonds (distance) C4'-P energy: -57.888 bonds (distance) P-C4' energy: -68.218 flat angles C4'-P-C4' energy: -76.503 flat angles P-C4'-P energy: -60.018 tors. eta vs tors. theta energy: -103.754 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: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1102.867040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.867040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.027454 (E_RNA) where: Base-Base interactions energy: -752.575 where: short stacking energy: -320.699 Base-Backbone interact. energy: -1.223 local terms energy: -351.229193 where: bonds (distance) C4'-P energy: -56.195 bonds (distance) P-C4' energy: -67.450 flat angles C4'-P-C4' energy: -79.221 flat angles P-C4'-P energy: -57.168 tors. eta vs tors. theta energy: -91.195 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1058.201478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.201478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.797462 (E_RNA) where: Base-Base interactions energy: -732.952 where: short stacking energy: -308.448 Base-Backbone interact. energy: -1.311 local terms energy: -330.533986 where: bonds (distance) C4'-P energy: -66.360 bonds (distance) P-C4' energy: -64.706 flat angles C4'-P-C4' energy: -66.065 flat angles P-C4'-P energy: -41.213 tors. eta vs tors. theta energy: -92.189 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: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1051.111461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.111461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.211364 (E_RNA) where: Base-Base interactions energy: -749.697 where: short stacking energy: -298.028 Base-Backbone interact. energy: -2.339 local terms energy: -305.175415 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -56.646 flat angles C4'-P-C4' energy: -64.688 flat angles P-C4'-P energy: -46.542 tors. eta vs tors. theta energy: -93.633 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: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -930.378009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.378009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.466589 (E_RNA) where: Base-Base interactions energy: -617.314 where: short stacking energy: -277.325 Base-Backbone interact. energy: -0.425 local terms energy: -318.728007 where: bonds (distance) C4'-P energy: -61.514 bonds (distance) P-C4' energy: -64.854 flat angles C4'-P-C4' energy: -70.841 flat angles P-C4'-P energy: -43.978 tors. eta vs tors. theta energy: -77.540 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: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -910.562861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.562861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.350078 (E_RNA) where: Base-Base interactions energy: -620.798 where: short stacking energy: -265.012 Base-Backbone interact. energy: 0.327 local terms energy: -291.879128 where: bonds (distance) C4'-P energy: -60.938 bonds (distance) P-C4' energy: -57.869 flat angles C4'-P-C4' energy: -65.083 flat angles P-C4'-P energy: -39.787 tors. eta vs tors. theta energy: -68.201 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: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -901.794891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.794891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.839408 (E_RNA) where: Base-Base interactions energy: -627.033 where: short stacking energy: -285.521 Base-Backbone interact. energy: -0.464 local terms energy: -280.342680 where: bonds (distance) C4'-P energy: -48.905 bonds (distance) P-C4' energy: -57.145 flat angles C4'-P-C4' energy: -64.899 flat angles P-C4'-P energy: -36.389 tors. eta vs tors. theta energy: -73.004 Dist. restrs. and SS energy: 6.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -804.187136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.187136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.283030 (E_RNA) where: Base-Base interactions energy: -555.555 where: short stacking energy: -249.117 Base-Backbone interact. energy: 1.209 local terms energy: -255.936560 where: bonds (distance) C4'-P energy: -51.246 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -58.403 flat angles P-C4'-P energy: -40.957 tors. eta vs tors. theta energy: -64.575 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: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -809.211688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.211688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.153630 (E_RNA) where: Base-Base interactions energy: -546.480 where: short stacking energy: -218.986 Base-Backbone interact. energy: 1.586 local terms energy: -266.259326 where: bonds (distance) C4'-P energy: -60.815 bonds (distance) P-C4' energy: -60.216 flat angles C4'-P-C4' energy: -57.141 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -56.727 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -818.393322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.393322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.288464 (E_RNA) where: Base-Base interactions energy: -563.842 where: short stacking energy: -234.407 Base-Backbone interact. energy: -0.494 local terms energy: -257.951794 where: bonds (distance) C4'-P energy: -49.803 bonds (distance) P-C4' energy: -56.632 flat angles C4'-P-C4' energy: -55.013 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -62.937 Dist. restrs. and SS energy: 3.895 (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: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1166.890504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.890504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.224646 (E_RNA) where: Base-Base interactions energy: -819.811 where: short stacking energy: -359.609 Base-Backbone interact. energy: 0.419 local terms energy: -353.831965 where: bonds (distance) C4'-P energy: -59.396 bonds (distance) P-C4' energy: -65.399 flat angles C4'-P-C4' energy: -70.629 flat angles P-C4'-P energy: -55.144 tors. eta vs tors. theta energy: -103.264 Dist. restrs. and SS energy: 6.334 (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: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1112.829025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.829025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.428745 (E_RNA) where: Base-Base interactions energy: -780.943 where: short stacking energy: -312.941 Base-Backbone interact. energy: -0.169 local terms energy: -333.316576 where: bonds (distance) C4'-P energy: -67.793 bonds (distance) P-C4' energy: -61.275 flat angles C4'-P-C4' energy: -64.398 flat angles P-C4'-P energy: -48.481 tors. eta vs tors. theta energy: -91.369 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1044.097546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.097546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.491727 (E_RNA) where: Base-Base interactions energy: -719.404 where: short stacking energy: -308.997 Base-Backbone interact. energy: -0.594 local terms energy: -329.494498 where: bonds (distance) C4'-P energy: -55.655 bonds (distance) P-C4' energy: -67.529 flat angles C4'-P-C4' energy: -70.654 flat angles P-C4'-P energy: -42.807 tors. eta vs tors. theta energy: -92.849 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: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1046.245638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.245638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.396650 (E_RNA) where: Base-Base interactions energy: -738.733 where: short stacking energy: -287.718 Base-Backbone interact. energy: 0.067 local terms energy: -312.730883 where: bonds (distance) C4'-P energy: -60.810 bonds (distance) P-C4' energy: -65.488 flat angles C4'-P-C4' energy: -65.199 flat angles P-C4'-P energy: -37.248 tors. eta vs tors. theta energy: -83.986 Dist. restrs. and SS energy: 5.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -926.340930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.340930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.992666 (E_RNA) where: Base-Base interactions energy: -637.430 where: short stacking energy: -287.361 Base-Backbone interact. energy: 2.769 local terms energy: -297.332069 where: bonds (distance) C4'-P energy: -59.897 bonds (distance) P-C4' energy: -58.652 flat angles C4'-P-C4' energy: -61.659 flat angles P-C4'-P energy: -48.727 tors. eta vs tors. theta energy: -68.397 Dist. restrs. and SS energy: 5.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -907.956235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.956235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.993111 (E_RNA) where: Base-Base interactions energy: -631.794 where: short stacking energy: -268.375 Base-Backbone interact. energy: -0.591 local terms energy: -281.608696 where: bonds (distance) C4'-P energy: -51.596 bonds (distance) P-C4' energy: -59.581 flat angles C4'-P-C4' energy: -67.092 flat angles P-C4'-P energy: -42.597 tors. eta vs tors. theta energy: -60.742 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: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -874.191079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.191079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.367927 (E_RNA) where: Base-Base interactions energy: -597.883 where: short stacking energy: -250.343 Base-Backbone interact. energy: -1.207 local terms energy: -277.278318 where: bonds (distance) C4'-P energy: -56.140 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -62.122 flat angles P-C4'-P energy: -44.787 tors. eta vs tors. theta energy: -66.569 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: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -843.168553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.168553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.283597 (E_RNA) where: Base-Base interactions energy: -576.480 where: short stacking energy: -238.462 Base-Backbone interact. energy: 2.314 local terms energy: -271.116942 where: bonds (distance) C4'-P energy: -53.534 bonds (distance) P-C4' energy: -58.486 flat angles C4'-P-C4' energy: -61.089 flat angles P-C4'-P energy: -45.580 tors. eta vs tors. theta energy: -52.428 Dist. restrs. and SS energy: 2.115 (S_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: 197 Temperature: 1.300000 Total energy: -791.597872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.597872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.375002 (E_RNA) where: Base-Base interactions energy: -526.157 where: short stacking energy: -217.062 Base-Backbone interact. energy: 0.116 local terms energy: -266.333259 where: bonds (distance) C4'-P energy: -50.752 bonds (distance) P-C4' energy: -67.262 flat angles C4'-P-C4' energy: -59.852 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -56.430 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: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -773.033957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.033957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.954860 (E_RNA) where: Base-Base interactions energy: -532.805 where: short stacking energy: -212.200 Base-Backbone interact. energy: -0.698 local terms energy: -246.451617 where: bonds (distance) C4'-P energy: -51.774 bonds (distance) P-C4' energy: -49.720 flat angles C4'-P-C4' energy: -55.951 flat angles P-C4'-P energy: -43.042 tors. eta vs tors. theta energy: -45.965 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: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1162.380217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.380217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.764074 (E_RNA) where: Base-Base interactions energy: -813.081 where: short stacking energy: -347.827 Base-Backbone interact. energy: -0.949 local terms energy: -354.733678 where: bonds (distance) C4'-P energy: -56.799 bonds (distance) P-C4' energy: -63.019 flat angles C4'-P-C4' energy: -73.511 flat angles P-C4'-P energy: -54.863 tors. eta vs tors. theta energy: -106.541 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: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1112.887766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.887766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.433416 (E_RNA) where: Base-Base interactions energy: -771.276 where: short stacking energy: -327.265 Base-Backbone interact. energy: -1.147 local terms energy: -342.010673 where: bonds (distance) C4'-P energy: -52.723 bonds (distance) P-C4' energy: -57.047 flat angles C4'-P-C4' energy: -79.356 flat angles P-C4'-P energy: -53.881 tors. eta vs tors. theta energy: -99.004 Dist. restrs. and SS energy: 1.546 (S_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: 198 Temperature: 1.000000 Total energy: -1074.580243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.580243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.493245 (E_RNA) where: Base-Base interactions energy: -766.596 where: short stacking energy: -302.921 Base-Backbone interact. energy: 0.883 local terms energy: -315.781114 where: bonds (distance) C4'-P energy: -56.324 bonds (distance) P-C4' energy: -62.845 flat angles C4'-P-C4' energy: -67.222 flat angles P-C4'-P energy: -43.370 tors. eta vs tors. theta energy: -86.021 Dist. restrs. and SS energy: 6.913 (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: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1014.773062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.773062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.835677 (E_RNA) where: Base-Base interactions energy: -713.520 where: short stacking energy: -293.789 Base-Backbone interact. energy: -1.056 local terms energy: -306.260029 where: bonds (distance) C4'-P energy: -52.780 bonds (distance) P-C4' energy: -59.001 flat angles C4'-P-C4' energy: -63.542 flat angles P-C4'-P energy: -51.166 tors. eta vs tors. theta energy: -79.771 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: 5, replica: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -942.023284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.023284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.542736 (E_RNA) where: Base-Base interactions energy: -639.910 where: short stacking energy: -281.047 Base-Backbone interact. energy: -0.666 local terms energy: -307.966027 where: bonds (distance) C4'-P energy: -53.058 bonds (distance) P-C4' energy: -59.979 flat angles C4'-P-C4' energy: -65.493 flat angles P-C4'-P energy: -50.049 tors. eta vs tors. theta energy: -79.386 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: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -880.468231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.468231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.515845 (E_RNA) where: Base-Base interactions energy: -590.032 where: short stacking energy: -252.039 Base-Backbone interact. energy: -0.857 local terms energy: -295.626284 where: bonds (distance) C4'-P energy: -51.029 bonds (distance) P-C4' energy: -65.218 flat angles C4'-P-C4' energy: -62.212 flat angles P-C4'-P energy: -50.365 tors. eta vs tors. theta energy: -66.802 Dist. restrs. and SS energy: 6.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -885.235094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.235094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.167611 (E_RNA) where: Base-Base interactions energy: -622.279 where: short stacking energy: -255.708 Base-Backbone interact. energy: -0.471 local terms energy: -264.417697 where: bonds (distance) C4'-P energy: -50.716 bonds (distance) P-C4' energy: -43.279 flat angles C4'-P-C4' energy: -60.744 flat angles P-C4'-P energy: -46.519 tors. eta vs tors. theta energy: -63.159 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: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -772.955091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.955091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.961435 (E_RNA) where: Base-Base interactions energy: -526.341 where: short stacking energy: -224.306 Base-Backbone interact. energy: 1.517 local terms energy: -250.137448 where: bonds (distance) C4'-P energy: -49.401 bonds (distance) P-C4' energy: -54.250 flat angles C4'-P-C4' energy: -67.001 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -49.234 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: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -767.105224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.105224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.982406 (E_RNA) where: Base-Base interactions energy: -521.457 where: short stacking energy: -207.130 Base-Backbone interact. energy: -0.051 local terms energy: -248.474457 where: bonds (distance) C4'-P energy: -47.104 bonds (distance) P-C4' energy: -52.934 flat angles C4'-P-C4' energy: -61.410 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -53.154 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: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -730.852052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.852052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.916964 (E_RNA) where: Base-Base interactions energy: -498.290 where: short stacking energy: -192.584 Base-Backbone interact. energy: -1.977 local terms energy: -231.650174 where: bonds (distance) C4'-P energy: -46.257 bonds (distance) P-C4' energy: -54.492 flat angles C4'-P-C4' energy: -51.907 flat angles P-C4'-P energy: -36.651 tors. eta vs tors. theta energy: -42.343 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. 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: -1146.907476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.907476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.707823 (E_RNA) where: Base-Base interactions energy: -809.997 where: short stacking energy: -336.227 Base-Backbone interact. energy: -0.414 local terms energy: -343.297246 where: bonds (distance) C4'-P energy: -56.877 bonds (distance) P-C4' energy: -59.241 flat angles C4'-P-C4' energy: -77.687 flat angles P-C4'-P energy: -50.888 tors. eta vs tors. theta energy: -98.603 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: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1122.293810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.293810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.519174 (E_RNA) where: Base-Base interactions energy: -773.361 where: short stacking energy: -329.516 Base-Backbone interact. energy: -1.577 local terms energy: -348.580815 where: bonds (distance) C4'-P energy: -64.192 bonds (distance) P-C4' energy: -62.687 flat angles C4'-P-C4' energy: -75.555 flat angles P-C4'-P energy: -45.573 tors. eta vs tors. theta energy: -100.573 Dist. restrs. and SS energy: 1.225 (S_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: 199 Temperature: 1.000000 Total energy: -1060.705989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.705989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.334717 (E_RNA) where: Base-Base interactions energy: -750.228 where: short stacking energy: -305.267 Base-Backbone interact. energy: -2.768 local terms energy: -314.338083 where: bonds (distance) C4'-P energy: -53.398 bonds (distance) P-C4' energy: -59.812 flat angles C4'-P-C4' energy: -64.511 flat angles P-C4'-P energy: -45.696 tors. eta vs tors. theta energy: -90.921 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: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1031.621901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.621901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.301857 (E_RNA) where: Base-Base interactions energy: -711.389 where: short stacking energy: -319.323 Base-Backbone interact. energy: -0.254 local terms energy: -324.658031 where: bonds (distance) C4'-P energy: -61.934 bonds (distance) P-C4' energy: -54.445 flat angles C4'-P-C4' energy: -72.365 flat angles P-C4'-P energy: -45.760 tors. eta vs tors. theta energy: -90.154 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: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -926.455363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.455363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.701864 (E_RNA) where: Base-Base interactions energy: -645.605 where: short stacking energy: -288.085 Base-Backbone interact. energy: 1.477 local terms energy: -288.573551 where: bonds (distance) C4'-P energy: -64.241 bonds (distance) P-C4' energy: -56.148 flat angles C4'-P-C4' energy: -64.285 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -76.651 Dist. restrs. and SS energy: 6.247 (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: 199 Temperature: 1.150000 Total energy: -916.875985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.875985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.464974 (E_RNA) where: Base-Base interactions energy: -631.919 where: short stacking energy: -267.968 Base-Backbone interact. energy: -0.352 local terms energy: -288.194189 where: bonds (distance) C4'-P energy: -58.044 bonds (distance) P-C4' energy: -57.189 flat angles C4'-P-C4' energy: -55.985 flat angles P-C4'-P energy: -42.449 tors. eta vs tors. theta energy: -74.527 Dist. restrs. and SS energy: 3.589 (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: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -878.511494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.511494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.795323 (E_RNA) where: Base-Base interactions energy: -612.912 where: short stacking energy: -268.831 Base-Backbone interact. energy: -1.938 local terms energy: -270.945018 where: bonds (distance) C4'-P energy: -54.406 bonds (distance) P-C4' energy: -57.409 flat angles C4'-P-C4' energy: -64.344 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: -62.144 Dist. restrs. and SS energy: 7.284 (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: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -786.930161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.930161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.449975 (E_RNA) where: Base-Base interactions energy: -524.604 where: short stacking energy: -214.504 Base-Backbone interact. energy: 0.267 local terms energy: -269.112631 where: bonds (distance) C4'-P energy: -57.085 bonds (distance) P-C4' energy: -50.145 flat angles C4'-P-C4' energy: -58.174 flat angles P-C4'-P energy: -44.597 tors. eta vs tors. theta energy: -59.112 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: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -769.339644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.339644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.363709 (E_RNA) where: Base-Base interactions energy: -551.485 where: short stacking energy: -210.024 Base-Backbone interact. energy: -1.975 local terms energy: -218.903823 where: bonds (distance) C4'-P energy: -53.999 bonds (distance) P-C4' energy: -52.250 flat angles C4'-P-C4' energy: -55.773 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -40.571 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: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -709.079650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.079650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.674305 (E_RNA) where: Base-Base interactions energy: -487.322 where: short stacking energy: -201.741 Base-Backbone interact. energy: -1.028 local terms energy: -228.324408 where: bonds (distance) C4'-P energy: -49.669 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -45.088 flat angles P-C4'-P energy: -39.702 tors. eta vs tors. theta energy: -50.029 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: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1163.810449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.810449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.100028 (E_RNA) where: Base-Base interactions energy: -806.301 where: short stacking energy: -327.279 Base-Backbone interact. energy: -1.963 local terms energy: -361.835509 where: bonds (distance) C4'-P energy: -65.218 bonds (distance) P-C4' energy: -69.758 flat angles C4'-P-C4' energy: -75.251 flat angles P-C4'-P energy: -52.340 tors. eta vs tors. theta energy: -99.269 Dist. restrs. and SS energy: 6.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1117.589272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.589272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.640336 (E_RNA) where: Base-Base interactions energy: -776.540 where: short stacking energy: -324.275 Base-Backbone interact. energy: 1.048 local terms energy: -343.148151 where: bonds (distance) C4'-P energy: -62.907 bonds (distance) P-C4' energy: -60.939 flat angles C4'-P-C4' energy: -75.917 flat angles P-C4'-P energy: -47.620 tors. eta vs tors. theta energy: -95.764 Dist. restrs. and SS energy: 1.051 (S_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: 200 Temperature: 1.000000 Total energy: -1061.015391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.015391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.124293 (E_RNA) where: Base-Base interactions energy: -740.943 where: short stacking energy: -297.196 Base-Backbone interact. energy: -1.081 local terms energy: -324.100483 where: bonds (distance) C4'-P energy: -59.302 bonds (distance) P-C4' energy: -61.437 flat angles C4'-P-C4' energy: -71.402 flat angles P-C4'-P energy: -51.478 tors. eta vs tors. theta energy: -80.482 Dist. restrs. and SS energy: 5.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1031.486733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.486733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.151936 (E_RNA) where: Base-Base interactions energy: -716.322 where: short stacking energy: -302.594 Base-Backbone interact. energy: -1.766 local terms energy: -320.063893 where: bonds (distance) C4'-P energy: -59.805 bonds (distance) P-C4' energy: -60.562 flat angles C4'-P-C4' energy: -69.346 flat angles P-C4'-P energy: -42.198 tors. eta vs tors. theta energy: -88.152 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: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -943.205850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.205850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.649863 (E_RNA) where: Base-Base interactions energy: -628.299 where: short stacking energy: -275.595 Base-Backbone interact. energy: -0.724 local terms energy: -315.626754 where: bonds (distance) C4'-P energy: -47.399 bonds (distance) P-C4' energy: -71.996 flat angles C4'-P-C4' energy: -69.407 flat angles P-C4'-P energy: -42.926 tors. eta vs tors. theta energy: -83.899 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: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -921.192051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.192051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.610351 (E_RNA) where: Base-Base interactions energy: -634.090 where: short stacking energy: -282.422 Base-Backbone interact. energy: 0.300 local terms energy: -292.820810 where: bonds (distance) C4'-P energy: -49.158 bonds (distance) P-C4' energy: -61.165 flat angles C4'-P-C4' energy: -61.857 flat angles P-C4'-P energy: -38.961 tors. eta vs tors. theta energy: -81.680 Dist. restrs. and SS energy: 5.418 (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: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -898.917658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.917658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.134619 (E_RNA) where: Base-Base interactions energy: -606.400 where: short stacking energy: -268.952 Base-Backbone interact. energy: -1.173 local terms energy: -298.561453 where: bonds (distance) C4'-P energy: -60.268 bonds (distance) P-C4' energy: -65.802 flat angles C4'-P-C4' energy: -57.917 flat angles P-C4'-P energy: -35.192 tors. eta vs tors. theta energy: -79.383 Dist. restrs. and SS energy: 7.217 (S_DIST_RNA) chem. 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: -775.415915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.415915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.736048 (E_RNA) where: Base-Base interactions energy: -508.801 where: short stacking energy: -208.254 Base-Backbone interact. energy: 3.996 local terms energy: -278.931180 where: bonds (distance) C4'-P energy: -62.774 bonds (distance) P-C4' energy: -57.963 flat angles C4'-P-C4' energy: -63.342 flat angles P-C4'-P energy: -37.919 tors. eta vs tors. theta energy: -56.934 Dist. restrs. and SS energy: 8.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -859.954003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.954003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.353352 (E_RNA) where: Base-Base interactions energy: -601.100 where: short stacking energy: -252.091 Base-Backbone interact. energy: -1.130 local terms energy: -262.123424 where: bonds (distance) C4'-P energy: -48.949 bonds (distance) P-C4' energy: -45.766 flat angles C4'-P-C4' energy: -66.726 flat angles P-C4'-P energy: -37.439 tors. eta vs tors. theta energy: -63.244 Dist. restrs. and SS energy: 4.399 (S_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: 200 Temperature: 1.350000 Total energy: -685.089155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.089155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.904982 (E_RNA) where: Base-Base interactions energy: -464.591 where: short stacking energy: -184.443 Base-Backbone interact. energy: -2.854 local terms energy: -222.460779 where: bonds (distance) C4'-P energy: -53.659 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -52.843 flat angles P-C4'-P energy: -38.598 tors. eta vs tors. theta energy: -28.608 Dist. restrs. and SS energy: 4.816 (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: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1173.816833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.816833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.640816 (E_RNA) where: Base-Base interactions energy: -823.235 where: short stacking energy: -351.881 Base-Backbone interact. energy: -0.367 local terms energy: -356.038707 where: bonds (distance) C4'-P energy: -73.664 bonds (distance) P-C4' energy: -56.343 flat angles C4'-P-C4' energy: -71.602 flat angles P-C4'-P energy: -50.323 tors. eta vs tors. theta energy: -104.107 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: 2, replica: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1100.925060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.925060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.733299 (E_RNA) where: Base-Base interactions energy: -756.480 where: short stacking energy: -327.972 Base-Backbone interact. energy: -1.365 local terms energy: -344.888390 where: bonds (distance) C4'-P energy: -69.437 bonds (distance) P-C4' energy: -56.934 flat angles C4'-P-C4' energy: -75.545 flat angles P-C4'-P energy: -51.973 tors. eta vs tors. theta energy: -91.000 Dist. restrs. and SS energy: 1.808 (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: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1078.548479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.548479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.414560 (E_RNA) where: Base-Base interactions energy: -746.155 where: short stacking energy: -303.078 Base-Backbone interact. energy: -1.752 local terms energy: -336.508120 where: bonds (distance) C4'-P energy: -61.933 bonds (distance) P-C4' energy: -74.373 flat angles C4'-P-C4' energy: -68.369 flat angles P-C4'-P energy: -42.186 tors. eta vs tors. theta energy: -89.648 Dist. restrs. and SS energy: 5.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1018.000624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.000624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.339448 (E_RNA) where: Base-Base interactions energy: -710.830 where: short stacking energy: -302.078 Base-Backbone interact. energy: -1.001 local terms energy: -311.508539 where: bonds (distance) C4'-P energy: -59.345 bonds (distance) P-C4' energy: -54.359 flat angles C4'-P-C4' energy: -67.550 flat angles P-C4'-P energy: -44.973 tors. eta vs tors. theta energy: -85.281 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: 5, replica: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -951.279674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.279674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.896573 (E_RNA) where: Base-Base interactions energy: -652.678 where: short stacking energy: -281.554 Base-Backbone interact. energy: 0.383 local terms energy: -300.602144 where: bonds (distance) C4'-P energy: -50.715 bonds (distance) P-C4' energy: -59.226 flat angles C4'-P-C4' energy: -66.811 flat angles P-C4'-P energy: -45.129 tors. eta vs tors. theta energy: -78.721 Dist. restrs. and SS energy: 1.617 (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: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -911.534368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.534368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.832443 (E_RNA) where: Base-Base interactions energy: -630.124 where: short stacking energy: -279.630 Base-Backbone interact. energy: -1.210 local terms energy: -287.497962 where: bonds (distance) C4'-P energy: -42.477 bonds (distance) P-C4' energy: -61.812 flat angles C4'-P-C4' energy: -62.294 flat angles P-C4'-P energy: -35.895 tors. eta vs tors. theta energy: -85.020 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: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -898.157368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.157368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.872591 (E_RNA) where: Base-Base interactions energy: -599.710 where: short stacking energy: -269.106 Base-Backbone interact. energy: -3.471 local terms energy: -298.691516 where: bonds (distance) C4'-P energy: -55.143 bonds (distance) P-C4' energy: -63.257 flat angles C4'-P-C4' energy: -69.675 flat angles P-C4'-P energy: -41.085 tors. eta vs tors. theta energy: -69.532 Dist. restrs. and SS energy: 3.715 (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: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -846.057170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.057170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.560576 (E_RNA) where: Base-Base interactions energy: -587.684 where: short stacking energy: -246.706 Base-Backbone interact. energy: -0.068 local terms energy: -260.808921 where: bonds (distance) C4'-P energy: -52.227 bonds (distance) P-C4' energy: -59.571 flat angles C4'-P-C4' energy: -61.036 flat angles P-C4'-P energy: -33.782 tors. eta vs tors. theta energy: -54.194 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: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -801.440616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.440616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.406046 (E_RNA) where: Base-Base interactions energy: -556.496 where: short stacking energy: -227.700 Base-Backbone interact. energy: -1.249 local terms energy: -245.661095 where: bonds (distance) C4'-P energy: -54.777 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -43.115 flat angles P-C4'-P energy: -44.146 tors. eta vs tors. theta energy: -57.153 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: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -722.098644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.098644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.786210 (E_RNA) where: Base-Base interactions energy: -491.746 where: short stacking energy: -197.764 Base-Backbone interact. energy: -1.797 local terms energy: -234.243212 where: bonds (distance) C4'-P energy: -52.961 bonds (distance) P-C4' energy: -53.053 flat angles C4'-P-C4' energy: -52.438 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -43.599 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: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1166.998693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.998693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.110321 (E_RNA) where: Base-Base interactions energy: -822.038 where: short stacking energy: -342.280 Base-Backbone interact. energy: -0.437 local terms energy: -350.635192 where: bonds (distance) C4'-P energy: -57.876 bonds (distance) P-C4' energy: -63.188 flat angles C4'-P-C4' energy: -78.857 flat angles P-C4'-P energy: -46.503 tors. eta vs tors. theta energy: -104.211 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: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1083.992876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.992876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.188778 (E_RNA) where: Base-Base interactions energy: -748.752 where: short stacking energy: -315.871 Base-Backbone interact. energy: 0.415 local terms energy: -337.851367 where: bonds (distance) C4'-P energy: -68.064 bonds (distance) P-C4' energy: -66.155 flat angles C4'-P-C4' energy: -72.138 flat angles P-C4'-P energy: -45.333 tors. eta vs tors. theta energy: -86.162 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: 3, replica: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1078.871124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.871124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.008333 (E_RNA) where: Base-Base interactions energy: -763.352 where: short stacking energy: -316.805 Base-Backbone interact. energy: 0.258 local terms energy: -321.914405 where: bonds (distance) C4'-P energy: -63.304 bonds (distance) P-C4' energy: -57.537 flat angles C4'-P-C4' energy: -63.284 flat angles P-C4'-P energy: -52.031 tors. eta vs tors. theta energy: -85.759 Dist. restrs. and SS energy: 6.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1000.226911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.226911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.935176 (E_RNA) where: Base-Base interactions energy: -695.739 where: short stacking energy: -299.915 Base-Backbone interact. energy: -0.434 local terms energy: -310.762227 where: bonds (distance) C4'-P energy: -58.868 bonds (distance) P-C4' energy: -59.640 flat angles C4'-P-C4' energy: -62.845 flat angles P-C4'-P energy: -47.057 tors. eta vs tors. theta energy: -82.352 Dist. restrs. and SS energy: 6.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -926.751364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.751364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.387961 (E_RNA) where: Base-Base interactions energy: -640.325 where: short stacking energy: -263.365 Base-Backbone interact. energy: 0.229 local terms energy: -293.292499 where: bonds (distance) C4'-P energy: -45.905 bonds (distance) P-C4' energy: -58.009 flat angles C4'-P-C4' energy: -70.702 flat angles P-C4'-P energy: -46.953 tors. eta vs tors. theta energy: -71.723 Dist. restrs. and SS energy: 6.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -908.336115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.336115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.349994 (E_RNA) where: Base-Base interactions energy: -623.206 where: short stacking energy: -273.604 Base-Backbone interact. energy: -1.078 local terms energy: -287.065546 where: bonds (distance) C4'-P energy: -51.483 bonds (distance) P-C4' energy: -48.174 flat angles C4'-P-C4' energy: -59.434 flat angles P-C4'-P energy: -49.584 tors. eta vs tors. theta energy: -78.391 Dist. restrs. and SS energy: 3.014 (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: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -841.889366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.889366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.929197 (E_RNA) where: Base-Base interactions energy: -574.963 where: short stacking energy: -245.111 Base-Backbone interact. energy: -1.369 local terms energy: -268.598087 where: bonds (distance) C4'-P energy: -48.819 bonds (distance) P-C4' energy: -55.926 flat angles C4'-P-C4' energy: -61.411 flat angles P-C4'-P energy: -40.186 tors. eta vs tors. theta energy: -62.256 Dist. restrs. and SS energy: 3.040 (S_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: 202 Temperature: 1.250000 Total energy: -849.385010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.385010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.647096 (E_RNA) where: Base-Base interactions energy: -572.306 where: short stacking energy: -240.682 Base-Backbone interact. energy: -1.739 local terms energy: -277.601596 where: bonds (distance) C4'-P energy: -64.324 bonds (distance) P-C4' energy: -51.240 flat angles C4'-P-C4' energy: -56.647 flat angles P-C4'-P energy: -33.269 tors. eta vs tors. theta energy: -72.122 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: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -773.600104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.600104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.707557 (E_RNA) where: Base-Base interactions energy: -542.376 where: short stacking energy: -219.006 Base-Backbone interact. energy: -0.515 local terms energy: -233.815927 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -56.115 flat angles C4'-P-C4' energy: -67.477 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -43.077 Dist. restrs. and SS energy: 3.107 (S_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: 202 Temperature: 1.350000 Total energy: -705.340776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.340776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.229137 (E_RNA) where: Base-Base interactions energy: -493.282 where: short stacking energy: -214.921 Base-Backbone interact. energy: -0.816 local terms energy: -219.131409 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -57.247 flat angles C4'-P-C4' energy: -53.957 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -40.458 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: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1179.663555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.663555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.794659 (E_RNA) where: Base-Base interactions energy: -815.908 where: short stacking energy: -352.210 Base-Backbone interact. energy: -0.867 local terms energy: -369.019747 where: bonds (distance) C4'-P energy: -66.698 bonds (distance) P-C4' energy: -64.361 flat angles C4'-P-C4' energy: -77.315 flat angles P-C4'-P energy: -51.411 tors. eta vs tors. theta energy: -109.235 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: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1098.544169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.544169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.373258 (E_RNA) where: Base-Base interactions energy: -758.063 where: short stacking energy: -327.967 Base-Backbone interact. energy: -0.877 local terms energy: -341.432910 where: bonds (distance) C4'-P energy: -55.472 bonds (distance) P-C4' energy: -64.116 flat angles C4'-P-C4' energy: -72.892 flat angles P-C4'-P energy: -46.729 tors. eta vs tors. theta energy: -102.224 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: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1093.736299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.736299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.815531 (E_RNA) where: Base-Base interactions energy: -759.294 where: short stacking energy: -296.684 Base-Backbone interact. energy: -1.431 local terms energy: -340.090717 where: bonds (distance) C4'-P energy: -61.874 bonds (distance) P-C4' energy: -65.826 flat angles C4'-P-C4' energy: -77.131 flat angles P-C4'-P energy: -47.213 tors. eta vs tors. theta energy: -88.047 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: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -987.689370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.689370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.261235 (E_RNA) where: Base-Base interactions energy: -675.873 where: short stacking energy: -277.588 Base-Backbone interact. energy: -1.610 local terms energy: -316.777923 where: bonds (distance) C4'-P energy: -58.466 bonds (distance) P-C4' energy: -60.113 flat angles C4'-P-C4' energy: -76.420 flat angles P-C4'-P energy: -44.552 tors. eta vs tors. theta energy: -77.227 Dist. restrs. and SS energy: 6.572 (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: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -941.917725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.917725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.354460 (E_RNA) where: Base-Base interactions energy: -634.800 where: short stacking energy: -284.920 Base-Backbone interact. energy: -1.077 local terms energy: -312.477585 where: bonds (distance) C4'-P energy: -51.639 bonds (distance) P-C4' energy: -67.109 flat angles C4'-P-C4' energy: -65.578 flat angles P-C4'-P energy: -45.708 tors. eta vs tors. theta energy: -82.444 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: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -911.933656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.933656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.114867 (E_RNA) where: Base-Base interactions energy: -617.918 where: short stacking energy: -265.089 Base-Backbone interact. energy: 0.464 local terms energy: -296.660988 where: bonds (distance) C4'-P energy: -49.271 bonds (distance) P-C4' energy: -59.312 flat angles C4'-P-C4' energy: -67.756 flat angles P-C4'-P energy: -43.746 tors. eta vs tors. theta energy: -76.576 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: 7, replica: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -910.278953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.278953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.531133 (E_RNA) where: Base-Base interactions energy: -629.779 where: short stacking energy: -255.956 Base-Backbone interact. energy: -0.595 local terms energy: -280.157247 where: bonds (distance) C4'-P energy: -55.339 bonds (distance) P-C4' energy: -49.197 flat angles C4'-P-C4' energy: -62.265 flat angles P-C4'-P energy: -40.820 tors. eta vs tors. theta energy: -72.535 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: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -819.640932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.640932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.603486 (E_RNA) where: Base-Base interactions energy: -577.796 where: short stacking energy: -233.582 Base-Backbone interact. energy: -0.070 local terms energy: -243.737722 where: bonds (distance) C4'-P energy: -55.621 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -46.918 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -61.697 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: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -751.287893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.287893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.671836 (E_RNA) where: Base-Base interactions energy: -507.898 where: short stacking energy: -201.183 Base-Backbone interact. energy: -1.216 local terms energy: -243.557764 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -61.269 flat angles C4'-P-C4' energy: -56.539 flat angles P-C4'-P energy: -36.420 tors. eta vs tors. theta energy: -47.804 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: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -750.837341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.837341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.557455 (E_RNA) where: Base-Base interactions energy: -491.317 where: short stacking energy: -208.598 Base-Backbone interact. energy: -0.888 local terms energy: -264.352393 where: bonds (distance) C4'-P energy: -63.532 bonds (distance) P-C4' energy: -59.361 flat angles C4'-P-C4' energy: -57.383 flat angles P-C4'-P energy: -39.359 tors. eta vs tors. theta energy: -44.717 Dist. restrs. and SS energy: 5.720 (S_DIST_RNA) chem. 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: -1191.066964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.066964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.929674 (E_RNA) where: Base-Base interactions energy: -829.108 where: short stacking energy: -360.895 Base-Backbone interact. energy: -0.527 local terms energy: -368.295111 where: bonds (distance) C4'-P energy: -68.509 bonds (distance) P-C4' energy: -61.401 flat angles C4'-P-C4' energy: -77.785 flat angles P-C4'-P energy: -49.928 tors. eta vs tors. theta energy: -110.672 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: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1098.605156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.605156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.462550 (E_RNA) where: Base-Base interactions energy: -747.065 where: short stacking energy: -326.964 Base-Backbone interact. energy: -0.995 local terms energy: -352.402309 where: bonds (distance) C4'-P energy: -63.417 bonds (distance) P-C4' energy: -67.399 flat angles C4'-P-C4' energy: -69.636 flat angles P-C4'-P energy: -51.439 tors. eta vs tors. theta energy: -100.512 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: 3, replica: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1089.264722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.264722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.016832 (E_RNA) where: Base-Base interactions energy: -759.661 where: short stacking energy: -312.733 Base-Backbone interact. energy: -0.140 local terms energy: -336.216533 where: bonds (distance) C4'-P energy: -61.458 bonds (distance) P-C4' energy: -57.246 flat angles C4'-P-C4' energy: -67.960 flat angles P-C4'-P energy: -54.333 tors. eta vs tors. theta energy: -95.219 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: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -986.245700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.245700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.608182 (E_RNA) where: Base-Base interactions energy: -669.847 where: short stacking energy: -279.653 Base-Backbone interact. energy: -0.253 local terms energy: -321.507758 where: bonds (distance) C4'-P energy: -58.131 bonds (distance) P-C4' energy: -69.804 flat angles C4'-P-C4' energy: -70.282 flat angles P-C4'-P energy: -43.350 tors. eta vs tors. theta energy: -79.940 Dist. restrs. and SS energy: 5.362 (S_DIST_RNA) chem. 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: -935.091741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.091741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.448161 (E_RNA) where: Base-Base interactions energy: -638.878 where: short stacking energy: -267.452 Base-Backbone interact. energy: -0.416 local terms energy: -302.153460 where: bonds (distance) C4'-P energy: -63.376 bonds (distance) P-C4' energy: -62.679 flat angles C4'-P-C4' energy: -65.547 flat angles P-C4'-P energy: -37.318 tors. eta vs tors. theta energy: -73.232 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: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -923.934115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.934115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.911278 (E_RNA) where: Base-Base interactions energy: -629.803 where: short stacking energy: -277.377 Base-Backbone interact. energy: -0.683 local terms energy: -294.425232 where: bonds (distance) C4'-P energy: -53.017 bonds (distance) P-C4' energy: -51.741 flat angles C4'-P-C4' energy: -60.031 flat angles P-C4'-P energy: -48.316 tors. eta vs tors. theta energy: -81.321 Dist. restrs. and SS energy: 0.977 (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: 204 Temperature: 1.200000 Total energy: -894.561286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.561286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.975381 (E_RNA) where: Base-Base interactions energy: -607.044 where: short stacking energy: -255.220 Base-Backbone interact. energy: -1.159 local terms energy: -286.772402 where: bonds (distance) C4'-P energy: -56.392 bonds (distance) P-C4' energy: -53.989 flat angles C4'-P-C4' energy: -74.908 flat angles P-C4'-P energy: -37.223 tors. eta vs tors. theta energy: -64.261 Dist. restrs. and SS energy: 0.414 (S_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: 204 Temperature: 1.250000 Total energy: -797.984198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.984198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.727315 (E_RNA) where: Base-Base interactions energy: -550.363 where: short stacking energy: -209.317 Base-Backbone interact. energy: -0.601 local terms energy: -250.764031 where: bonds (distance) C4'-P energy: -48.213 bonds (distance) P-C4' energy: -54.441 flat angles C4'-P-C4' energy: -57.815 flat angles P-C4'-P energy: -35.575 tors. eta vs tors. theta energy: -54.721 Dist. restrs. and SS energy: 3.743 (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: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -733.044164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.044164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.956731 (E_RNA) where: Base-Base interactions energy: -487.112 where: short stacking energy: -202.601 Base-Backbone interact. energy: -0.724 local terms energy: -256.120473 where: bonds (distance) C4'-P energy: -57.104 bonds (distance) P-C4' energy: -62.120 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -36.686 tors. eta vs tors. theta energy: -55.863 Dist. restrs. and SS energy: 10.913 (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: 204 Temperature: 1.350000 Total energy: -701.533071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.533071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.076004 (E_RNA) where: Base-Base interactions energy: -465.750 where: short stacking energy: -199.716 Base-Backbone interact. energy: 0.834 local terms energy: -240.160600 where: bonds (distance) C4'-P energy: -57.453 bonds (distance) P-C4' energy: -49.640 flat angles C4'-P-C4' energy: -46.951 flat angles P-C4'-P energy: -38.177 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 3.543 (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: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1206.644234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.644234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.023772 (E_RNA) where: Base-Base interactions energy: -839.313 where: short stacking energy: -353.931 Base-Backbone interact. energy: -0.319 local terms energy: -373.391372 where: bonds (distance) C4'-P energy: -58.855 bonds (distance) P-C4' energy: -70.753 flat angles C4'-P-C4' energy: -78.340 flat angles P-C4'-P energy: -58.087 tors. eta vs tors. theta energy: -107.356 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: 2, replica: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1087.931780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.931780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.177155 (E_RNA) where: Base-Base interactions energy: -769.308 where: short stacking energy: -310.972 Base-Backbone interact. energy: -0.925 local terms energy: -322.944364 where: bonds (distance) C4'-P energy: -58.028 bonds (distance) P-C4' energy: -57.549 flat angles C4'-P-C4' energy: -73.037 flat angles P-C4'-P energy: -45.225 tors. eta vs tors. theta energy: -89.105 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: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1075.729435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.729435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.969414 (E_RNA) where: Base-Base interactions energy: -736.082 where: short stacking energy: -316.577 Base-Backbone interact. energy: -0.720 local terms energy: -341.167290 where: bonds (distance) C4'-P energy: -67.661 bonds (distance) P-C4' energy: -67.134 flat angles C4'-P-C4' energy: -62.895 flat angles P-C4'-P energy: -46.602 tors. eta vs tors. theta energy: -96.876 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: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -996.209324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.209324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.811102 (E_RNA) where: Base-Base interactions energy: -690.666 where: short stacking energy: -287.971 Base-Backbone interact. energy: -1.424 local terms energy: -310.721678 where: bonds (distance) C4'-P energy: -58.912 bonds (distance) P-C4' energy: -60.370 flat angles C4'-P-C4' energy: -64.641 flat angles P-C4'-P energy: -41.298 tors. eta vs tors. theta energy: -85.500 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: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -944.796455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.796455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.219394 (E_RNA) where: Base-Base interactions energy: -640.613 where: short stacking energy: -260.856 Base-Backbone interact. energy: 0.322 local terms energy: -310.927765 where: bonds (distance) C4'-P energy: -59.142 bonds (distance) P-C4' energy: -62.045 flat angles C4'-P-C4' energy: -68.559 flat angles P-C4'-P energy: -48.670 tors. eta vs tors. theta energy: -72.512 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: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -924.347445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.347445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.418450 (E_RNA) where: Base-Base interactions energy: -628.505 where: short stacking energy: -254.790 Base-Backbone interact. energy: -0.071 local terms energy: -297.842869 where: bonds (distance) C4'-P energy: -52.398 bonds (distance) P-C4' energy: -57.777 flat angles C4'-P-C4' energy: -61.388 flat angles P-C4'-P energy: -46.763 tors. eta vs tors. theta energy: -79.517 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -863.849205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.849205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.439893 (E_RNA) where: Base-Base interactions energy: -595.812 where: short stacking energy: -252.787 Base-Backbone interact. energy: 0.889 local terms energy: -269.516989 where: bonds (distance) C4'-P energy: -52.816 bonds (distance) P-C4' energy: -52.162 flat angles C4'-P-C4' energy: -60.983 flat angles P-C4'-P energy: -37.696 tors. eta vs tors. theta energy: -65.860 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: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -787.954454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.954454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.324254 (E_RNA) where: Base-Base interactions energy: -558.077 where: short stacking energy: -237.972 Base-Backbone interact. energy: 1.026 local terms energy: -234.273345 where: bonds (distance) C4'-P energy: -51.266 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -53.189 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 3.370 (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: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -786.294645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.294645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.343864 (E_RNA) where: Base-Base interactions energy: -544.705 where: short stacking energy: -224.806 Base-Backbone interact. energy: -0.523 local terms energy: -242.116012 where: bonds (distance) C4'-P energy: -47.331 bonds (distance) P-C4' energy: -43.906 flat angles C4'-P-C4' energy: -51.120 flat angles P-C4'-P energy: -36.683 tors. eta vs tors. theta energy: -63.077 Dist. restrs. and SS energy: 1.049 (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: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -688.907697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.907697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.898751 (E_RNA) where: Base-Base interactions energy: -461.990 where: short stacking energy: -182.931 Base-Backbone interact. energy: -0.742 local terms energy: -228.167579 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -59.381 flat angles C4'-P-C4' energy: -42.385 flat angles P-C4'-P energy: -45.328 tors. eta vs tors. theta energy: -36.804 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. 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: -1172.223546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.223546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.498215 (E_RNA) where: Base-Base interactions energy: -807.147 where: short stacking energy: -342.277 Base-Backbone interact. energy: -1.918 local terms energy: -368.432269 where: bonds (distance) C4'-P energy: -61.983 bonds (distance) P-C4' energy: -63.301 flat angles C4'-P-C4' energy: -78.033 flat angles P-C4'-P energy: -60.028 tors. eta vs tors. theta energy: -105.087 Dist. restrs. and SS energy: 5.275 (S_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: -1092.196320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.196320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.134928 (E_RNA) where: Base-Base interactions energy: -747.697 where: short stacking energy: -319.334 Base-Backbone interact. energy: 0.984 local terms energy: -352.421961 where: bonds (distance) C4'-P energy: -70.002 bonds (distance) P-C4' energy: -68.623 flat angles C4'-P-C4' energy: -66.047 flat angles P-C4'-P energy: -50.027 tors. eta vs tors. theta energy: -97.723 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: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1068.824934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.824934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.116729 (E_RNA) where: Base-Base interactions energy: -741.590 where: short stacking energy: -319.517 Base-Backbone interact. energy: -0.475 local terms energy: -328.052445 where: bonds (distance) C4'-P energy: -57.206 bonds (distance) P-C4' energy: -60.689 flat angles C4'-P-C4' energy: -64.957 flat angles P-C4'-P energy: -51.481 tors. eta vs tors. theta energy: -93.720 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1023.658697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.658697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.508653 (E_RNA) where: Base-Base interactions energy: -713.970 where: short stacking energy: -289.960 Base-Backbone interact. energy: -0.221 local terms energy: -316.317037 where: bonds (distance) C4'-P energy: -57.304 bonds (distance) P-C4' energy: -64.668 flat angles C4'-P-C4' energy: -67.383 flat angles P-C4'-P energy: -40.284 tors. eta vs tors. theta energy: -86.678 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: 5, replica: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -941.300432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.300432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.710298 (E_RNA) where: Base-Base interactions energy: -649.180 where: short stacking energy: -270.238 Base-Backbone interact. energy: -0.207 local terms energy: -297.323439 where: bonds (distance) C4'-P energy: -55.139 bonds (distance) P-C4' energy: -67.435 flat angles C4'-P-C4' energy: -65.197 flat angles P-C4'-P energy: -41.414 tors. eta vs tors. theta energy: -68.139 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: 6, replica: 6 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -925.019334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.019334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.088147 (E_RNA) where: Base-Base interactions energy: -635.270 where: short stacking energy: -278.347 Base-Backbone interact. energy: -1.161 local terms energy: -290.656404 where: bonds (distance) C4'-P energy: -57.334 bonds (distance) P-C4' energy: -51.820 flat angles C4'-P-C4' energy: -70.974 flat angles P-C4'-P energy: -42.725 tors. eta vs tors. theta energy: -67.803 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: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -859.305998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.305998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.051339 (E_RNA) where: Base-Base interactions energy: -583.565 where: short stacking energy: -234.814 Base-Backbone interact. energy: -1.801 local terms energy: -274.685167 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -57.222 flat angles C4'-P-C4' energy: -68.584 flat angles P-C4'-P energy: -41.684 tors. eta vs tors. theta energy: -68.349 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: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -808.757642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.757642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.643713 (E_RNA) where: Base-Base interactions energy: -534.649 where: short stacking energy: -214.211 Base-Backbone interact. energy: -1.727 local terms energy: -277.267325 where: bonds (distance) C4'-P energy: -57.677 bonds (distance) P-C4' energy: -62.198 flat angles C4'-P-C4' energy: -66.063 flat angles P-C4'-P energy: -32.893 tors. eta vs tors. theta energy: -58.436 Dist. restrs. and SS energy: 4.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -784.037966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.037966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.478794 (E_RNA) where: Base-Base interactions energy: -520.266 where: short stacking energy: -235.516 Base-Backbone interact. energy: -0.192 local terms energy: -269.021451 where: bonds (distance) C4'-P energy: -54.445 bonds (distance) P-C4' energy: -61.741 flat angles C4'-P-C4' energy: -62.020 flat angles P-C4'-P energy: -40.464 tors. eta vs tors. theta energy: -50.351 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: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -706.481494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.481494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.715265 (E_RNA) where: Base-Base interactions energy: -479.349 where: short stacking energy: -187.648 Base-Backbone interact. energy: -0.122 local terms energy: -231.244151 where: bonds (distance) C4'-P energy: -54.650 bonds (distance) P-C4' energy: -46.280 flat angles C4'-P-C4' energy: -44.527 flat angles P-C4'-P energy: -33.145 tors. eta vs tors. theta energy: -52.642 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: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1169.623343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.623343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.431263 (E_RNA) where: Base-Base interactions energy: -808.502 where: short stacking energy: -351.826 Base-Backbone interact. energy: -0.578 local terms energy: -367.350902 where: bonds (distance) C4'-P energy: -61.017 bonds (distance) P-C4' energy: -66.916 flat angles C4'-P-C4' energy: -81.592 flat angles P-C4'-P energy: -55.383 tors. eta vs tors. theta energy: -102.443 Dist. restrs. and SS energy: 6.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1092.710433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.710433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.639179 (E_RNA) where: Base-Base interactions energy: -752.565 where: short stacking energy: -313.248 Base-Backbone interact. energy: 0.901 local terms energy: -342.975054 where: bonds (distance) C4'-P energy: -64.909 bonds (distance) P-C4' energy: -62.874 flat angles C4'-P-C4' energy: -67.737 flat angles P-C4'-P energy: -52.670 tors. eta vs tors. theta energy: -94.785 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: 207 Temperature: 1.000000 Total energy: -1054.172389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.172389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.214834 (E_RNA) where: Base-Base interactions energy: -732.970 where: short stacking energy: -291.530 Base-Backbone interact. energy: 5.630 local terms energy: -333.874817 where: bonds (distance) C4'-P energy: -58.462 bonds (distance) P-C4' energy: -69.713 flat angles C4'-P-C4' energy: -65.585 flat angles P-C4'-P energy: -47.142 tors. eta vs tors. theta energy: -92.973 Dist. restrs. and SS energy: 7.042 (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: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1027.236517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.236517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.225979 (E_RNA) where: Base-Base interactions energy: -702.550 where: short stacking energy: -314.881 Base-Backbone interact. energy: -0.516 local terms energy: -330.160523 where: bonds (distance) C4'-P energy: -59.478 bonds (distance) P-C4' energy: -59.912 flat angles C4'-P-C4' energy: -72.705 flat angles P-C4'-P energy: -49.600 tors. eta vs tors. theta energy: -88.465 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: 5, replica: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -940.478668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.478668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.341058 (E_RNA) where: Base-Base interactions energy: -654.839 where: short stacking energy: -283.170 Base-Backbone interact. energy: -0.892 local terms energy: -292.610081 where: bonds (distance) C4'-P energy: -62.710 bonds (distance) P-C4' energy: -56.284 flat angles C4'-P-C4' energy: -62.132 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -79.053 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: 6, replica: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -936.533044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.533044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.399557 (E_RNA) where: Base-Base interactions energy: -637.174 where: short stacking energy: -267.598 Base-Backbone interact. energy: -0.306 local terms energy: -300.919846 where: bonds (distance) C4'-P energy: -61.451 bonds (distance) P-C4' energy: -51.185 flat angles C4'-P-C4' energy: -59.869 flat angles P-C4'-P energy: -48.584 tors. eta vs tors. theta energy: -79.831 Dist. restrs. and SS energy: 1.867 (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: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -860.139885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.139885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.167963 (E_RNA) where: Base-Base interactions energy: -583.671 where: short stacking energy: -253.582 Base-Backbone interact. energy: 1.022 local terms energy: -279.518871 where: bonds (distance) C4'-P energy: -53.953 bonds (distance) P-C4' energy: -57.971 flat angles C4'-P-C4' energy: -65.569 flat angles P-C4'-P energy: -36.508 tors. eta vs tors. theta energy: -65.518 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: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -795.710732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.710732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.489695 (E_RNA) where: Base-Base interactions energy: -538.609 where: short stacking energy: -224.016 Base-Backbone interact. energy: -2.220 local terms energy: -255.660025 where: bonds (distance) C4'-P energy: -62.566 bonds (distance) P-C4' energy: -55.746 flat angles C4'-P-C4' energy: -46.104 flat angles P-C4'-P energy: -38.306 tors. eta vs tors. theta energy: -52.938 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: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -776.425866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.425866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.675134 (E_RNA) where: Base-Base interactions energy: -528.041 where: short stacking energy: -216.144 Base-Backbone interact. energy: -0.896 local terms energy: -252.737740 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -55.826 flat angles C4'-P-C4' energy: -63.054 flat angles P-C4'-P energy: -39.357 tors. eta vs tors. theta energy: -49.248 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: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -708.177161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.177161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.946599 (E_RNA) where: Base-Base interactions energy: -484.478 where: short stacking energy: -216.943 Base-Backbone interact. energy: 0.702 local terms energy: -235.170053 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -56.807 flat angles C4'-P-C4' energy: -56.554 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -46.315 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: 208 Temperature: 0.900000 Total energy: -1162.374749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.374749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.637316 (E_RNA) where: Base-Base interactions energy: -814.696 where: short stacking energy: -349.150 Base-Backbone interact. energy: -0.261 local terms energy: -353.681047 where: bonds (distance) C4'-P energy: -64.910 bonds (distance) P-C4' energy: -63.401 flat angles C4'-P-C4' energy: -66.269 flat angles P-C4'-P energy: -52.459 tors. eta vs tors. theta energy: -106.643 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: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1080.078942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.078942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.253873 (E_RNA) where: Base-Base interactions energy: -735.783 where: short stacking energy: -306.574 Base-Backbone interact. energy: -1.348 local terms energy: -345.122734 where: bonds (distance) C4'-P energy: -70.272 bonds (distance) P-C4' energy: -59.822 flat angles C4'-P-C4' energy: -72.409 flat angles P-C4'-P energy: -50.843 tors. eta vs tors. theta energy: -91.777 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: 3, replica: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1062.587452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.587452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.540008 (E_RNA) where: Base-Base interactions energy: -743.765 where: short stacking energy: -308.862 Base-Backbone interact. energy: -0.859 local terms energy: -324.916370 where: bonds (distance) C4'-P energy: -61.918 bonds (distance) P-C4' energy: -59.875 flat angles C4'-P-C4' energy: -68.321 flat angles P-C4'-P energy: -44.226 tors. eta vs tors. theta energy: -90.576 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: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1018.980951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.980951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.424769 (E_RNA) where: Base-Base interactions energy: -708.168 where: short stacking energy: -309.055 Base-Backbone interact. energy: -0.368 local terms energy: -317.888102 where: bonds (distance) C4'-P energy: -61.872 bonds (distance) P-C4' energy: -56.618 flat angles C4'-P-C4' energy: -64.689 flat angles P-C4'-P energy: -45.565 tors. eta vs tors. theta energy: -89.144 Dist. restrs. and SS energy: 7.444 (S_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: 208 Temperature: 1.100000 Total energy: -922.562936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.562936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.362128 (E_RNA) where: Base-Base interactions energy: -627.986 where: short stacking energy: -268.758 Base-Backbone interact. energy: -0.557 local terms energy: -295.818281 where: bonds (distance) C4'-P energy: -49.772 bonds (distance) P-C4' energy: -61.303 flat angles C4'-P-C4' energy: -59.935 flat angles P-C4'-P energy: -47.513 tors. eta vs tors. theta energy: -77.296 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: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -911.351394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.351394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.961105 (E_RNA) where: Base-Base interactions energy: -626.828 where: short stacking energy: -279.752 Base-Backbone interact. energy: -0.984 local terms energy: -289.149404 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -57.434 flat angles C4'-P-C4' energy: -63.089 flat angles P-C4'-P energy: -42.037 tors. eta vs tors. theta energy: -84.175 Dist. restrs. and SS energy: 5.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -892.118912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.118912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.061615 (E_RNA) where: Base-Base interactions energy: -604.268 where: short stacking energy: -256.690 Base-Backbone interact. energy: -2.171 local terms energy: -288.623079 where: bonds (distance) C4'-P energy: -57.604 bonds (distance) P-C4' energy: -57.491 flat angles C4'-P-C4' energy: -66.140 flat angles P-C4'-P energy: -41.112 tors. eta vs tors. theta energy: -66.276 Dist. restrs. and SS energy: 2.943 (S_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: 208 Temperature: 1.250000 Total energy: -764.349846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.349846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.531827 (E_RNA) where: Base-Base interactions energy: -521.308 where: short stacking energy: -206.851 Base-Backbone interact. energy: -2.552 local terms energy: -246.672141 where: bonds (distance) C4'-P energy: -49.071 bonds (distance) P-C4' energy: -52.486 flat angles C4'-P-C4' energy: -56.586 flat angles P-C4'-P energy: -37.899 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 6.182 (S_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: 208 Temperature: 1.300000 Total energy: -785.011004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.011004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.184735 (E_RNA) where: Base-Base interactions energy: -539.697 where: short stacking energy: -220.769 Base-Backbone interact. energy: 0.559 local terms energy: -248.046270 where: bonds (distance) C4'-P energy: -57.897 bonds (distance) P-C4' energy: -55.430 flat angles C4'-P-C4' energy: -55.825 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -58.364 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: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -695.918177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.918177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.807020 (E_RNA) where: Base-Base interactions energy: -455.630 where: short stacking energy: -194.457 Base-Backbone interact. energy: -1.048 local terms energy: -242.128697 where: bonds (distance) C4'-P energy: -53.338 bonds (distance) P-C4' energy: -57.226 flat angles C4'-P-C4' energy: -63.255 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -45.086 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. 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: -1182.688718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.688718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.566245 (E_RNA) where: Base-Base interactions energy: -828.981 where: short stacking energy: -345.862 Base-Backbone interact. energy: -0.398 local terms energy: -360.187338 where: bonds (distance) C4'-P energy: -66.019 bonds (distance) P-C4' energy: -56.706 flat angles C4'-P-C4' energy: -74.553 flat angles P-C4'-P energy: -55.530 tors. eta vs tors. theta energy: -107.378 Dist. restrs. and SS energy: 6.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1095.971082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.971082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.019192 (E_RNA) where: Base-Base interactions energy: -744.322 where: short stacking energy: -311.519 Base-Backbone interact. energy: 1.383 local terms energy: -354.080593 where: bonds (distance) C4'-P energy: -59.676 bonds (distance) P-C4' energy: -67.277 flat angles C4'-P-C4' energy: -78.450 flat angles P-C4'-P energy: -51.276 tors. eta vs tors. theta energy: -97.402 Dist. restrs. and SS energy: 1.048 (S_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: 209 Temperature: 1.000000 Total energy: -1086.442115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.442115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.842896 (E_RNA) where: Base-Base interactions energy: -761.786 where: short stacking energy: -297.916 Base-Backbone interact. energy: 4.324 local terms energy: -335.380688 where: bonds (distance) C4'-P energy: -71.127 bonds (distance) P-C4' energy: -58.045 flat angles C4'-P-C4' energy: -67.868 flat angles P-C4'-P energy: -47.922 tors. eta vs tors. theta energy: -90.418 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: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1013.526392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.526392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.474994 (E_RNA) where: Base-Base interactions energy: -708.433 where: short stacking energy: -302.935 Base-Backbone interact. energy: -2.009 local terms energy: -310.032905 where: bonds (distance) C4'-P energy: -58.960 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -71.359 flat angles P-C4'-P energy: -50.874 tors. eta vs tors. theta energy: -83.981 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: 5, replica: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -979.164802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.164802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.797115 (E_RNA) where: Base-Base interactions energy: -667.237 where: short stacking energy: -274.127 Base-Backbone interact. energy: -0.442 local terms energy: -313.118049 where: bonds (distance) C4'-P energy: -67.086 bonds (distance) P-C4' energy: -57.780 flat angles C4'-P-C4' energy: -69.686 flat angles P-C4'-P energy: -43.646 tors. eta vs tors. theta energy: -74.920 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: 6, replica: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -910.742785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.742785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.503306 (E_RNA) where: Base-Base interactions energy: -632.418 where: short stacking energy: -271.456 Base-Backbone interact. energy: 0.041 local terms energy: -280.126214 where: bonds (distance) C4'-P energy: -51.413 bonds (distance) P-C4' energy: -50.965 flat angles C4'-P-C4' energy: -61.139 flat angles P-C4'-P energy: -45.168 tors. eta vs tors. theta energy: -71.441 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -881.825358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.825358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.042514 (E_RNA) where: Base-Base interactions energy: -619.309 where: short stacking energy: -267.429 Base-Backbone interact. energy: -0.694 local terms energy: -266.039274 where: bonds (distance) C4'-P energy: -56.296 bonds (distance) P-C4' energy: -45.098 flat angles C4'-P-C4' energy: -53.884 flat angles P-C4'-P energy: -40.269 tors. eta vs tors. theta energy: -70.492 Dist. restrs. and SS energy: 4.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -857.417347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.417347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.999262 (E_RNA) where: Base-Base interactions energy: -569.231 where: short stacking energy: -237.196 Base-Backbone interact. energy: 0.282 local terms energy: -293.050119 where: bonds (distance) C4'-P energy: -51.303 bonds (distance) P-C4' energy: -55.512 flat angles C4'-P-C4' energy: -67.714 flat angles P-C4'-P energy: -43.782 tors. eta vs tors. theta energy: -74.739 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -740.157518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.157518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.644972 (E_RNA) where: Base-Base interactions energy: -497.256 where: short stacking energy: -219.471 Base-Backbone interact. energy: -0.768 local terms energy: -251.621256 where: bonds (distance) C4'-P energy: -54.825 bonds (distance) P-C4' energy: -63.662 flat angles C4'-P-C4' energy: -55.750 flat angles P-C4'-P energy: -38.491 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 9.487 (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: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -729.790081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.790081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.149710 (E_RNA) where: Base-Base interactions energy: -489.482 where: short stacking energy: -218.858 Base-Backbone interact. energy: 3.592 local terms energy: -247.260363 where: bonds (distance) C4'-P energy: -48.713 bonds (distance) P-C4' energy: -55.640 flat angles C4'-P-C4' energy: -56.007 flat angles P-C4'-P energy: -35.667 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1099.797626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.797626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.137657 (E_RNA) where: Base-Base interactions energy: -744.396 where: short stacking energy: -304.602 Base-Backbone interact. energy: -0.525 local terms energy: -356.216251 where: bonds (distance) C4'-P energy: -56.691 bonds (distance) P-C4' energy: -69.174 flat angles C4'-P-C4' energy: -78.965 flat angles P-C4'-P energy: -57.989 tors. eta vs tors. theta energy: -93.397 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1151.978648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.978648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.586182 (E_RNA) where: Base-Base interactions energy: -798.655 where: short stacking energy: -338.841 Base-Backbone interact. energy: -0.078 local terms energy: -359.853184 where: bonds (distance) C4'-P energy: -66.315 bonds (distance) P-C4' energy: -70.586 flat angles C4'-P-C4' energy: -66.815 flat angles P-C4'-P energy: -53.351 tors. eta vs tors. theta energy: -102.786 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: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1069.641262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.641262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.906365 (E_RNA) where: Base-Base interactions energy: -735.936 where: short stacking energy: -301.205 Base-Backbone interact. energy: -0.837 local terms energy: -338.133172 where: bonds (distance) C4'-P energy: -64.723 bonds (distance) P-C4' energy: -62.328 flat angles C4'-P-C4' energy: -72.618 flat angles P-C4'-P energy: -53.924 tors. eta vs tors. theta energy: -84.541 Dist. restrs. and SS energy: 5.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1019.482557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.482557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.630445 (E_RNA) where: Base-Base interactions energy: -709.251 where: short stacking energy: -307.975 Base-Backbone interact. energy: -0.742 local terms energy: -316.637613 where: bonds (distance) C4'-P energy: -57.463 bonds (distance) P-C4' energy: -68.226 flat angles C4'-P-C4' energy: -66.098 flat angles P-C4'-P energy: -48.218 tors. eta vs tors. theta energy: -76.634 Dist. restrs. and SS energy: 7.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1000.783470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.783470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.430430 (E_RNA) where: Base-Base interactions energy: -668.583 where: short stacking energy: -283.753 Base-Backbone interact. energy: -1.318 local terms energy: -332.528981 where: bonds (distance) C4'-P energy: -57.471 bonds (distance) P-C4' energy: -65.186 flat angles C4'-P-C4' energy: -72.168 flat angles P-C4'-P energy: -53.060 tors. eta vs tors. theta energy: -84.645 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: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -930.011236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.011236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.105832 (E_RNA) where: Base-Base interactions energy: -640.260 where: short stacking energy: -272.142 Base-Backbone interact. energy: -1.496 local terms energy: -290.349788 where: bonds (distance) C4'-P energy: -62.980 bonds (distance) P-C4' energy: -61.157 flat angles C4'-P-C4' energy: -61.720 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -78.952 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: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -915.315288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.315288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.093215 (E_RNA) where: Base-Base interactions energy: -656.326 where: short stacking energy: -279.698 Base-Backbone interact. energy: 0.281 local terms energy: -266.048365 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -50.053 flat angles C4'-P-C4' energy: -60.539 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -82.306 Dist. restrs. and SS energy: 6.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -843.008377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.008377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.039792 (E_RNA) where: Base-Base interactions energy: -563.397 where: short stacking energy: -239.784 Base-Backbone interact. energy: -1.402 local terms energy: -283.241544 where: bonds (distance) C4'-P energy: -48.893 bonds (distance) P-C4' energy: -55.047 flat angles C4'-P-C4' energy: -60.336 flat angles P-C4'-P energy: -43.794 tors. eta vs tors. theta energy: -75.171 Dist. restrs. and SS energy: 5.031 (S_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: -737.820647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.820647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.089411 (E_RNA) where: Base-Base interactions energy: -480.015 where: short stacking energy: -198.942 Base-Backbone interact. energy: -0.528 local terms energy: -262.546881 where: bonds (distance) C4'-P energy: -55.128 bonds (distance) P-C4' energy: -58.453 flat angles C4'-P-C4' energy: -62.965 flat angles P-C4'-P energy: -40.459 tors. eta vs tors. theta energy: -45.542 Dist. restrs. and SS energy: 5.269 (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: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -752.505318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.505318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.970170 (E_RNA) where: Base-Base interactions energy: -501.420 where: short stacking energy: -206.291 Base-Backbone interact. energy: -0.537 local terms energy: -252.013165 where: bonds (distance) C4'-P energy: -58.393 bonds (distance) P-C4' energy: -47.889 flat angles C4'-P-C4' energy: -53.791 flat angles P-C4'-P energy: -36.262 tors. eta vs tors. theta energy: -55.677 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1100.380974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.380974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.019954 (E_RNA) where: Base-Base interactions energy: -760.839 where: short stacking energy: -321.129 Base-Backbone interact. energy: -0.777 local terms energy: -340.404231 where: bonds (distance) C4'-P energy: -69.986 bonds (distance) P-C4' energy: -55.718 flat angles C4'-P-C4' energy: -74.215 flat angles P-C4'-P energy: -51.324 tors. eta vs tors. theta energy: -89.162 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1143.839980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.839980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.002575 (E_RNA) where: Base-Base interactions energy: -803.397 where: short stacking energy: -333.525 Base-Backbone interact. energy: -0.983 local terms energy: -346.621971 where: bonds (distance) C4'-P energy: -51.486 bonds (distance) P-C4' energy: -64.875 flat angles C4'-P-C4' energy: -69.857 flat angles P-C4'-P energy: -56.676 tors. eta vs tors. theta energy: -103.727 Dist. restrs. and SS energy: 7.163 (S_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: 211 Temperature: 1.000000 Total energy: -1055.168657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.168657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.179393 (E_RNA) where: Base-Base interactions energy: -739.931 where: short stacking energy: -298.589 Base-Backbone interact. energy: -1.893 local terms energy: -319.355253 where: bonds (distance) C4'-P energy: -53.573 bonds (distance) P-C4' energy: -61.343 flat angles C4'-P-C4' energy: -67.295 flat angles P-C4'-P energy: -50.127 tors. eta vs tors. theta energy: -87.018 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: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1012.234082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.234082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.985632 (E_RNA) where: Base-Base interactions energy: -704.117 where: short stacking energy: -298.843 Base-Backbone interact. energy: -0.595 local terms energy: -314.273191 where: bonds (distance) C4'-P energy: -57.338 bonds (distance) P-C4' energy: -57.906 flat angles C4'-P-C4' energy: -68.874 flat angles P-C4'-P energy: -47.369 tors. eta vs tors. theta energy: -82.785 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: 5, replica: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -987.593617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.593617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.130064 (E_RNA) where: Base-Base interactions energy: -675.536 where: short stacking energy: -289.283 Base-Backbone interact. energy: -0.952 local terms energy: -313.642369 where: bonds (distance) C4'-P energy: -67.206 bonds (distance) P-C4' energy: -57.330 flat angles C4'-P-C4' energy: -68.951 flat angles P-C4'-P energy: -38.048 tors. eta vs tors. theta energy: -82.109 Dist. restrs. and SS energy: 2.536 (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: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -893.887987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.887987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.151619 (E_RNA) where: Base-Base interactions energy: -599.227 where: short stacking energy: -245.523 Base-Backbone interact. energy: -1.298 local terms energy: -295.627339 where: bonds (distance) C4'-P energy: -56.172 bonds (distance) P-C4' energy: -51.462 flat angles C4'-P-C4' energy: -64.622 flat angles P-C4'-P energy: -50.120 tors. eta vs tors. theta energy: -73.252 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: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -892.230897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.230897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.519829 (E_RNA) where: Base-Base interactions energy: -607.814 where: short stacking energy: -257.099 Base-Backbone interact. energy: -0.846 local terms energy: -291.859598 where: bonds (distance) C4'-P energy: -60.195 bonds (distance) P-C4' energy: -54.188 flat angles C4'-P-C4' energy: -61.021 flat angles P-C4'-P energy: -44.382 tors. eta vs tors. theta energy: -72.074 Dist. restrs. and SS energy: 8.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -856.786513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.786513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.709234 (E_RNA) where: Base-Base interactions energy: -618.478 where: short stacking energy: -242.691 Base-Backbone interact. energy: -1.591 local terms energy: -243.640451 where: bonds (distance) C4'-P energy: -42.251 bonds (distance) P-C4' energy: -39.519 flat angles C4'-P-C4' energy: -68.118 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -61.370 Dist. restrs. and SS energy: 6.923 (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: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -754.049216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.049216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.904076 (E_RNA) where: Base-Base interactions energy: -494.855 where: short stacking energy: -200.717 Base-Backbone interact. energy: 2.610 local terms energy: -264.658677 where: bonds (distance) C4'-P energy: -57.078 bonds (distance) P-C4' energy: -59.806 flat angles C4'-P-C4' energy: -59.000 flat angles P-C4'-P energy: -38.650 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 2.855 (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: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -733.121136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.121136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.958610 (E_RNA) where: Base-Base interactions energy: -496.996 where: short stacking energy: -205.082 Base-Backbone interact. energy: 1.387 local terms energy: -239.349283 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -51.906 flat angles C4'-P-C4' energy: -59.993 flat angles P-C4'-P energy: -39.594 tors. eta vs tors. theta energy: -44.182 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: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1166.866034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.866034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.981723 (E_RNA) where: Base-Base interactions energy: -800.487 where: short stacking energy: -347.916 Base-Backbone interact. energy: -0.960 local terms energy: -371.534852 where: bonds (distance) C4'-P energy: -68.073 bonds (distance) P-C4' energy: -73.608 flat angles C4'-P-C4' energy: -76.714 flat angles P-C4'-P energy: -46.250 tors. eta vs tors. theta energy: -106.889 Dist. restrs. and SS energy: 6.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1090.539528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.539528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.867922 (E_RNA) where: Base-Base interactions energy: -755.069 where: short stacking energy: -317.778 Base-Backbone interact. energy: -1.152 local terms energy: -336.646951 where: bonds (distance) C4'-P energy: -64.436 bonds (distance) P-C4' energy: -57.587 flat angles C4'-P-C4' energy: -74.107 flat angles P-C4'-P energy: -53.686 tors. eta vs tors. theta energy: -86.830 Dist. restrs. and SS energy: 2.328 (S_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: 212 Temperature: 1.000000 Total energy: -1052.921465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.921465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.897067 (E_RNA) where: Base-Base interactions energy: -728.410 where: short stacking energy: -301.159 Base-Backbone interact. energy: -0.478 local terms energy: -329.008395 where: bonds (distance) C4'-P energy: -68.601 bonds (distance) P-C4' energy: -49.674 flat angles C4'-P-C4' energy: -73.041 flat angles P-C4'-P energy: -57.201 tors. eta vs tors. theta energy: -80.491 Dist. restrs. and SS energy: 4.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -979.311692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.311692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.418567 (E_RNA) where: Base-Base interactions energy: -662.750 where: short stacking energy: -298.824 Base-Backbone interact. energy: -0.303 local terms energy: -323.365234 where: bonds (distance) C4'-P energy: -61.729 bonds (distance) P-C4' energy: -69.647 flat angles C4'-P-C4' energy: -61.543 flat angles P-C4'-P energy: -45.068 tors. eta vs tors. theta energy: -85.379 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: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -986.214311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.214311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.061878 (E_RNA) where: Base-Base interactions energy: -671.976 where: short stacking energy: -289.467 Base-Backbone interact. energy: -0.685 local terms energy: -315.400842 where: bonds (distance) C4'-P energy: -56.110 bonds (distance) P-C4' energy: -65.478 flat angles C4'-P-C4' energy: -57.484 flat angles P-C4'-P energy: -46.562 tors. eta vs tors. theta energy: -89.766 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -900.571255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.571255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.136357 (E_RNA) where: Base-Base interactions energy: -590.624 where: short stacking energy: -248.940 Base-Backbone interact. energy: 0.077 local terms energy: -312.589437 where: bonds (distance) C4'-P energy: -64.836 bonds (distance) P-C4' energy: -56.264 flat angles C4'-P-C4' energy: -63.348 flat angles P-C4'-P energy: -47.452 tors. eta vs tors. theta energy: -80.689 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. 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: -872.327687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.327687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.310525 (E_RNA) where: Base-Base interactions energy: -593.152 where: short stacking energy: -254.395 Base-Backbone interact. energy: -1.077 local terms energy: -282.081829 where: bonds (distance) C4'-P energy: -47.798 bonds (distance) P-C4' energy: -50.247 flat angles C4'-P-C4' energy: -69.502 flat angles P-C4'-P energy: -46.202 tors. eta vs tors. theta energy: -68.334 Dist. restrs. and SS energy: 3.983 (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: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -852.523544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.523544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.065455 (E_RNA) where: Base-Base interactions energy: -586.058 where: short stacking energy: -237.048 Base-Backbone interact. energy: -1.232 local terms energy: -270.775289 where: bonds (distance) C4'-P energy: -54.001 bonds (distance) P-C4' energy: -52.398 flat angles C4'-P-C4' energy: -62.052 flat angles P-C4'-P energy: -37.354 tors. eta vs tors. theta energy: -64.970 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: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -746.793449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.793449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.582167 (E_RNA) where: Base-Base interactions energy: -485.984 where: short stacking energy: -215.968 Base-Backbone interact. energy: -0.666 local terms energy: -261.932917 where: bonds (distance) C4'-P energy: -69.226 bonds (distance) P-C4' energy: -59.973 flat angles C4'-P-C4' energy: -53.180 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -47.292 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: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -727.282082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.282082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.804317 (E_RNA) where: Base-Base interactions energy: -489.659 where: short stacking energy: -203.463 Base-Backbone interact. energy: -3.873 local terms energy: -238.271898 where: bonds (distance) C4'-P energy: -47.882 bonds (distance) P-C4' energy: -54.616 flat angles C4'-P-C4' energy: -60.640 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -43.041 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: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1166.157041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.157041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.689648 (E_RNA) where: Base-Base interactions energy: -819.313 where: short stacking energy: -350.013 Base-Backbone interact. energy: -1.978 local terms energy: -351.397981 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -64.918 flat angles C4'-P-C4' energy: -78.796 flat angles P-C4'-P energy: -58.024 tors. eta vs tors. theta energy: -104.141 Dist. restrs. and SS energy: 6.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1097.414900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.414900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.069178 (E_RNA) where: Base-Base interactions energy: -755.096 where: short stacking energy: -317.842 Base-Backbone interact. energy: -1.688 local terms energy: -342.285573 where: bonds (distance) C4'-P energy: -61.257 bonds (distance) P-C4' energy: -69.674 flat angles C4'-P-C4' energy: -69.804 flat angles P-C4'-P energy: -51.879 tors. eta vs tors. theta energy: -89.672 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: 3, replica: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1058.860453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.860453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.981686 (E_RNA) where: Base-Base interactions energy: -737.922 where: short stacking energy: -293.717 Base-Backbone interact. energy: -2.677 local terms energy: -325.383215 where: bonds (distance) C4'-P energy: -60.432 bonds (distance) P-C4' energy: -66.222 flat angles C4'-P-C4' energy: -68.454 flat angles P-C4'-P energy: -42.230 tors. eta vs tors. theta energy: -88.046 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: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1033.971568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.971568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.391064 (E_RNA) where: Base-Base interactions energy: -713.714 where: short stacking energy: -315.483 Base-Backbone interact. energy: 1.238 local terms energy: -322.914630 where: bonds (distance) C4'-P energy: -57.812 bonds (distance) P-C4' energy: -61.969 flat angles C4'-P-C4' energy: -67.927 flat angles P-C4'-P energy: -41.959 tors. eta vs tors. theta energy: -93.248 Dist. restrs. and SS energy: 1.419 (S_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: 213 Temperature: 1.100000 Total energy: -959.368319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.368319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.721692 (E_RNA) where: Base-Base interactions energy: -670.187 where: short stacking energy: -294.759 Base-Backbone interact. energy: 0.574 local terms energy: -296.108978 where: bonds (distance) C4'-P energy: -61.972 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -67.010 flat angles P-C4'-P energy: -45.755 tors. eta vs tors. theta energy: -77.309 Dist. restrs. and SS energy: 6.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -917.148869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.148869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.954675 (E_RNA) where: Base-Base interactions energy: -613.455 where: short stacking energy: -267.667 Base-Backbone interact. energy: -1.438 local terms energy: -306.061497 where: bonds (distance) C4'-P energy: -56.913 bonds (distance) P-C4' energy: -61.439 flat angles C4'-P-C4' energy: -62.499 flat angles P-C4'-P energy: -55.444 tors. eta vs tors. theta energy: -69.767 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -874.924552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.924552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.293380 (E_RNA) where: Base-Base interactions energy: -600.511 where: short stacking energy: -248.196 Base-Backbone interact. energy: 0.366 local terms energy: -280.147728 where: bonds (distance) C4'-P energy: -50.389 bonds (distance) P-C4' energy: -52.793 flat angles C4'-P-C4' energy: -65.495 flat angles P-C4'-P energy: -40.293 tors. eta vs tors. theta energy: -71.178 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -889.057831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.057831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.747379 (E_RNA) where: Base-Base interactions energy: -610.131 where: short stacking energy: -262.150 Base-Backbone interact. energy: -1.274 local terms energy: -285.342545 where: bonds (distance) C4'-P energy: -49.676 bonds (distance) P-C4' energy: -54.653 flat angles C4'-P-C4' energy: -71.448 flat angles P-C4'-P energy: -43.971 tors. eta vs tors. theta energy: -65.595 Dist. restrs. and SS energy: 7.690 (S_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: -752.224439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.224439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.698374 (E_RNA) where: Base-Base interactions energy: -495.443 where: short stacking energy: -227.136 Base-Backbone interact. energy: 0.043 local terms energy: -260.298477 where: bonds (distance) C4'-P energy: -51.341 bonds (distance) P-C4' energy: -62.866 flat angles C4'-P-C4' energy: -55.144 flat angles P-C4'-P energy: -33.247 tors. eta vs tors. theta energy: -57.701 Dist. restrs. and SS energy: 3.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -675.461306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.461306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.253531 (E_RNA) where: Base-Base interactions energy: -439.722 where: short stacking energy: -185.203 Base-Backbone interact. energy: 0.126 local terms energy: -243.656831 where: bonds (distance) C4'-P energy: -48.483 bonds (distance) P-C4' energy: -58.522 flat angles C4'-P-C4' energy: -66.980 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -36.976 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: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1174.627681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.627681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.280676 (E_RNA) where: Base-Base interactions energy: -803.877 where: short stacking energy: -356.031 Base-Backbone interact. energy: -0.880 local terms energy: -375.523501 where: bonds (distance) C4'-P energy: -64.973 bonds (distance) P-C4' energy: -71.199 flat angles C4'-P-C4' energy: -73.928 flat angles P-C4'-P energy: -52.958 tors. eta vs tors. theta energy: -112.466 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: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1116.352679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.352679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.923527 (E_RNA) where: Base-Base interactions energy: -769.162 where: short stacking energy: -313.273 Base-Backbone interact. energy: -1.226 local terms energy: -347.535691 where: bonds (distance) C4'-P energy: -64.220 bonds (distance) P-C4' energy: -65.851 flat angles C4'-P-C4' energy: -70.644 flat angles P-C4'-P energy: -53.396 tors. eta vs tors. theta energy: -93.425 Dist. restrs. and SS energy: 1.571 (S_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: 214 Temperature: 1.000000 Total energy: -1071.084911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.084911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.236799 (E_RNA) where: Base-Base interactions energy: -735.169 where: short stacking energy: -289.442 Base-Backbone interact. energy: -1.264 local terms energy: -341.803030 where: bonds (distance) C4'-P energy: -62.157 bonds (distance) P-C4' energy: -69.653 flat angles C4'-P-C4' energy: -75.707 flat angles P-C4'-P energy: -52.684 tors. eta vs tors. theta energy: -81.602 Dist. restrs. and SS energy: 7.152 (S_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: 214 Temperature: 1.050000 Total energy: -1046.287820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.287820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.744714 (E_RNA) where: Base-Base interactions energy: -722.640 where: short stacking energy: -308.674 Base-Backbone interact. energy: -1.114 local terms energy: -323.990563 where: bonds (distance) C4'-P energy: -60.114 bonds (distance) P-C4' energy: -62.249 flat angles C4'-P-C4' energy: -63.902 flat angles P-C4'-P energy: -44.989 tors. eta vs tors. theta energy: -92.737 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: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -944.550697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.550697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.295425 (E_RNA) where: Base-Base interactions energy: -649.494 where: short stacking energy: -284.023 Base-Backbone interact. energy: -0.943 local terms energy: -299.858326 where: bonds (distance) C4'-P energy: -57.879 bonds (distance) P-C4' energy: -52.528 flat angles C4'-P-C4' energy: -71.056 flat angles P-C4'-P energy: -46.068 tors. eta vs tors. theta energy: -72.328 Dist. restrs. and SS energy: 5.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -929.150504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.150504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.666297 (E_RNA) where: Base-Base interactions energy: -621.267 where: short stacking energy: -271.858 Base-Backbone interact. energy: -0.517 local terms energy: -313.882306 where: bonds (distance) C4'-P energy: -52.855 bonds (distance) P-C4' energy: -59.125 flat angles C4'-P-C4' energy: -75.290 flat angles P-C4'-P energy: -43.259 tors. eta vs tors. theta energy: -83.353 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: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -908.885692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.885692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.108259 (E_RNA) where: Base-Base interactions energy: -626.056 where: short stacking energy: -248.002 Base-Backbone interact. energy: 2.361 local terms energy: -287.414000 where: bonds (distance) C4'-P energy: -49.357 bonds (distance) P-C4' energy: -53.501 flat angles C4'-P-C4' energy: -69.229 flat angles P-C4'-P energy: -48.050 tors. eta vs tors. theta energy: -67.277 Dist. restrs. and SS energy: 2.223 (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: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -907.591825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.591825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.782050 (E_RNA) where: Base-Base interactions energy: -612.437 where: short stacking energy: -273.678 Base-Backbone interact. energy: -1.096 local terms energy: -296.248933 where: bonds (distance) C4'-P energy: -54.705 bonds (distance) P-C4' energy: -51.342 flat angles C4'-P-C4' energy: -65.056 flat angles P-C4'-P energy: -37.444 tors. eta vs tors. theta energy: -87.702 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: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -740.148861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.148861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.608403 (E_RNA) where: Base-Base interactions energy: -500.669 where: short stacking energy: -210.026 Base-Backbone interact. energy: -2.541 local terms energy: -240.398430 where: bonds (distance) C4'-P energy: -47.887 bonds (distance) P-C4' energy: -49.568 flat angles C4'-P-C4' energy: -57.730 flat angles P-C4'-P energy: -35.600 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 3.460 (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: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -724.500543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.500543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.262281 (E_RNA) where: Base-Base interactions energy: -485.119 where: short stacking energy: -206.386 Base-Backbone interact. energy: -0.302 local terms energy: -241.840647 where: bonds (distance) C4'-P energy: -52.657 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -52.842 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -52.811 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: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1163.779778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.779778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.897370 (E_RNA) where: Base-Base interactions energy: -798.157 where: short stacking energy: -349.604 Base-Backbone interact. energy: 1.215 local terms energy: -372.954934 where: bonds (distance) C4'-P energy: -65.553 bonds (distance) P-C4' energy: -68.815 flat angles C4'-P-C4' energy: -73.750 flat angles P-C4'-P energy: -56.250 tors. eta vs tors. theta energy: -108.587 Dist. restrs. and SS energy: 6.118 (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: 215 Temperature: 0.950000 Total energy: -1111.874503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.874503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.431623 (E_RNA) where: Base-Base interactions energy: -750.283 where: short stacking energy: -315.997 Base-Backbone interact. energy: -2.462 local terms energy: -360.686159 where: bonds (distance) C4'-P energy: -73.161 bonds (distance) P-C4' energy: -66.434 flat angles C4'-P-C4' energy: -72.557 flat angles P-C4'-P energy: -49.521 tors. eta vs tors. theta energy: -99.013 Dist. restrs. and SS energy: 1.557 (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: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1054.379269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.379269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.876295 (E_RNA) where: Base-Base interactions energy: -742.920 where: short stacking energy: -288.647 Base-Backbone interact. energy: -2.062 local terms energy: -314.894072 where: bonds (distance) C4'-P energy: -55.536 bonds (distance) P-C4' energy: -57.440 flat angles C4'-P-C4' energy: -77.000 flat angles P-C4'-P energy: -36.372 tors. eta vs tors. theta energy: -88.546 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: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -984.707293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.707293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.511913 (E_RNA) where: Base-Base interactions energy: -657.246 where: short stacking energy: -275.298 Base-Backbone interact. energy: 0.609 local terms energy: -329.875051 where: bonds (distance) C4'-P energy: -58.856 bonds (distance) P-C4' energy: -66.582 flat angles C4'-P-C4' energy: -67.252 flat angles P-C4'-P energy: -49.243 tors. eta vs tors. theta energy: -87.943 Dist. restrs. and SS energy: 1.805 (S_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: -941.603522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.603522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.613381 (E_RNA) where: Base-Base interactions energy: -650.680 where: short stacking energy: -275.697 Base-Backbone interact. energy: 1.039 local terms energy: -298.972366 where: bonds (distance) C4'-P energy: -56.052 bonds (distance) P-C4' energy: -58.138 flat angles C4'-P-C4' energy: -71.930 flat angles P-C4'-P energy: -38.172 tors. eta vs tors. theta energy: -74.680 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: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -926.918154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.918154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.510601 (E_RNA) where: Base-Base interactions energy: -628.635 where: short stacking energy: -279.150 Base-Backbone interact. energy: 0.809 local terms energy: -305.684730 where: bonds (distance) C4'-P energy: -48.781 bonds (distance) P-C4' energy: -66.090 flat angles C4'-P-C4' energy: -71.521 flat angles P-C4'-P energy: -37.075 tors. eta vs tors. theta energy: -82.218 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: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -893.551069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.551069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.666098 (E_RNA) where: Base-Base interactions energy: -613.770 where: short stacking energy: -253.917 Base-Backbone interact. energy: 0.867 local terms energy: -282.763897 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -66.215 flat angles C4'-P-C4' energy: -69.775 flat angles P-C4'-P energy: -47.395 tors. eta vs tors. theta energy: -61.582 Dist. restrs. and SS energy: 2.115 (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: 215 Temperature: 1.250000 Total energy: -886.381914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.381914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.740672 (E_RNA) where: Base-Base interactions energy: -605.187 where: short stacking energy: -258.722 Base-Backbone interact. energy: -0.646 local terms energy: -281.907589 where: bonds (distance) C4'-P energy: -49.951 bonds (distance) P-C4' energy: -59.706 flat angles C4'-P-C4' energy: -59.073 flat angles P-C4'-P energy: -36.870 tors. eta vs tors. theta energy: -76.309 Dist. restrs. and SS energy: 1.359 (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: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -736.456025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.456025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.171418 (E_RNA) where: Base-Base interactions energy: -500.366 where: short stacking energy: -214.622 Base-Backbone interact. energy: -2.005 local terms energy: -242.800230 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -58.603 flat angles C4'-P-C4' energy: -57.163 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -53.884 Dist. restrs. and SS energy: 8.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -716.366007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.366007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.729765 (E_RNA) where: Base-Base interactions energy: -497.349 where: short stacking energy: -203.013 Base-Backbone interact. energy: -1.628 local terms energy: -220.752430 where: bonds (distance) C4'-P energy: -46.524 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -47.292 flat angles P-C4'-P energy: -38.864 tors. eta vs tors. theta energy: -41.242 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: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1124.609935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.609935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.517441 (E_RNA) where: Base-Base interactions energy: -763.565 where: short stacking energy: -310.573 Base-Backbone interact. energy: -0.739 local terms energy: -362.213747 where: bonds (distance) C4'-P energy: -68.462 bonds (distance) P-C4' energy: -73.174 flat angles C4'-P-C4' energy: -79.229 flat angles P-C4'-P energy: -51.033 tors. eta vs tors. theta energy: -90.316 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: 2, replica: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1135.927666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.927666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.146951 (E_RNA) where: Base-Base interactions energy: -787.144 where: short stacking energy: -345.044 Base-Backbone interact. energy: -0.384 local terms energy: -355.618463 where: bonds (distance) C4'-P energy: -66.893 bonds (distance) P-C4' energy: -69.553 flat angles C4'-P-C4' energy: -63.981 flat angles P-C4'-P energy: -52.538 tors. eta vs tors. theta energy: -102.653 Dist. restrs. and SS energy: 7.219 (S_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: 216 Temperature: 1.000000 Total energy: -1064.404886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.404886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.554171 (E_RNA) where: Base-Base interactions energy: -749.709 where: short stacking energy: -296.902 Base-Backbone interact. energy: -1.543 local terms energy: -319.302599 where: bonds (distance) C4'-P energy: -59.130 bonds (distance) P-C4' energy: -60.794 flat angles C4'-P-C4' energy: -71.880 flat angles P-C4'-P energy: -50.665 tors. eta vs tors. theta energy: -76.833 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: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -980.849492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.849492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.076206 (E_RNA) where: Base-Base interactions energy: -660.376 where: short stacking energy: -281.919 Base-Backbone interact. energy: -1.511 local terms energy: -321.188616 where: bonds (distance) C4'-P energy: -55.225 bonds (distance) P-C4' energy: -68.514 flat angles C4'-P-C4' energy: -69.936 flat angles P-C4'-P energy: -44.327 tors. eta vs tors. theta energy: -83.186 Dist. restrs. and SS energy: 2.227 (S_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: 216 Temperature: 1.100000 Total energy: -975.279866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.279866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.817563 (E_RNA) where: Base-Base interactions energy: -658.840 where: short stacking energy: -279.371 Base-Backbone interact. energy: -2.135 local terms energy: -320.842469 where: bonds (distance) C4'-P energy: -58.905 bonds (distance) P-C4' energy: -71.177 flat angles C4'-P-C4' energy: -71.742 flat angles P-C4'-P energy: -39.684 tors. eta vs tors. theta energy: -79.334 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: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -928.318878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.318878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.961496 (E_RNA) where: Base-Base interactions energy: -646.265 where: short stacking energy: -278.672 Base-Backbone interact. energy: -0.791 local terms energy: -286.904848 where: bonds (distance) C4'-P energy: -55.812 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -68.399 flat angles P-C4'-P energy: -44.196 tors. eta vs tors. theta energy: -72.752 Dist. restrs. and SS energy: 5.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -880.872990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.872990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.627685 (E_RNA) where: Base-Base interactions energy: -587.003 where: short stacking energy: -254.776 Base-Backbone interact. energy: 2.425 local terms energy: -298.049191 where: bonds (distance) C4'-P energy: -56.131 bonds (distance) P-C4' energy: -61.992 flat angles C4'-P-C4' energy: -67.845 flat angles P-C4'-P energy: -36.996 tors. eta vs tors. theta energy: -75.085 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: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -851.571903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.571903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.771130 (E_RNA) where: Base-Base interactions energy: -596.579 where: short stacking energy: -248.204 Base-Backbone interact. energy: -0.579 local terms energy: -256.613219 where: bonds (distance) C4'-P energy: -49.031 bonds (distance) P-C4' energy: -47.839 flat angles C4'-P-C4' energy: -66.113 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -57.047 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -731.939121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.939121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.501372 (E_RNA) where: Base-Base interactions energy: -473.546 where: short stacking energy: -211.601 Base-Backbone interact. energy: -0.989 local terms energy: -261.966691 where: bonds (distance) C4'-P energy: -60.220 bonds (distance) P-C4' energy: -60.082 flat angles C4'-P-C4' energy: -58.894 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -52.807 Dist. restrs. and SS energy: 4.562 (S_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: -748.508062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.508062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.641324 (E_RNA) where: Base-Base interactions energy: -533.646 where: short stacking energy: -225.627 Base-Backbone interact. energy: 1.339 local terms energy: -219.334854 where: bonds (distance) C4'-P energy: -35.185 bonds (distance) P-C4' energy: -46.811 flat angles C4'-P-C4' energy: -59.151 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1120.909651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.909651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.960206 (E_RNA) where: Base-Base interactions energy: -777.662 where: short stacking energy: -323.263 Base-Backbone interact. energy: -0.922 local terms energy: -344.376148 where: bonds (distance) C4'-P energy: -67.239 bonds (distance) P-C4' energy: -75.160 flat angles C4'-P-C4' energy: -69.904 flat angles P-C4'-P energy: -47.603 tors. eta vs tors. theta energy: -84.470 Dist. restrs. and SS energy: 2.051 (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: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1133.027585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.027585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.189671 (E_RNA) where: Base-Base interactions energy: -785.700 where: short stacking energy: -345.262 Base-Backbone interact. energy: -1.349 local terms energy: -352.140714 where: bonds (distance) C4'-P energy: -66.940 bonds (distance) P-C4' energy: -62.177 flat angles C4'-P-C4' energy: -67.965 flat angles P-C4'-P energy: -51.334 tors. eta vs tors. theta energy: -103.726 Dist. restrs. and SS energy: 6.162 (S_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: 217 Temperature: 1.000000 Total energy: -1052.836583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.836583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.229191 (E_RNA) where: Base-Base interactions energy: -733.056 where: short stacking energy: -301.293 Base-Backbone interact. energy: 1.280 local terms energy: -326.453532 where: bonds (distance) C4'-P energy: -57.973 bonds (distance) P-C4' energy: -67.347 flat angles C4'-P-C4' energy: -71.356 flat angles P-C4'-P energy: -48.007 tors. eta vs tors. theta energy: -81.771 Dist. restrs. and SS energy: 5.393 (S_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: 217 Temperature: 1.050000 Total energy: -996.781988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.781988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.675067 (E_RNA) where: Base-Base interactions energy: -709.793 where: short stacking energy: -289.055 Base-Backbone interact. energy: 6.551 local terms energy: -295.433457 where: bonds (distance) C4'-P energy: -47.114 bonds (distance) P-C4' energy: -63.783 flat angles C4'-P-C4' energy: -65.090 flat angles P-C4'-P energy: -41.030 tors. eta vs tors. theta energy: -78.416 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: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -990.524321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.524321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.084444 (E_RNA) where: Base-Base interactions energy: -681.372 where: short stacking energy: -279.299 Base-Backbone interact. energy: -0.684 local terms energy: -315.028639 where: bonds (distance) C4'-P energy: -55.144 bonds (distance) P-C4' energy: -61.857 flat angles C4'-P-C4' energy: -72.785 flat angles P-C4'-P energy: -40.999 tors. eta vs tors. theta energy: -84.244 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: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -934.514588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.514588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.644789 (E_RNA) where: Base-Base interactions energy: -636.983 where: short stacking energy: -267.604 Base-Backbone interact. energy: -0.401 local terms energy: -304.261699 where: bonds (distance) C4'-P energy: -54.625 bonds (distance) P-C4' energy: -60.552 flat angles C4'-P-C4' energy: -68.892 flat angles P-C4'-P energy: -49.354 tors. eta vs tors. theta energy: -70.839 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: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -887.014693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.014693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.553857 (E_RNA) where: Base-Base interactions energy: -610.967 where: short stacking energy: -262.311 Base-Backbone interact. energy: -0.517 local terms energy: -278.070208 where: bonds (distance) C4'-P energy: -56.604 bonds (distance) P-C4' energy: -55.409 flat angles C4'-P-C4' energy: -64.864 flat angles P-C4'-P energy: -39.485 tors. eta vs tors. theta energy: -61.709 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: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -872.145877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.145877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.908702 (E_RNA) where: Base-Base interactions energy: -609.921 where: short stacking energy: -240.134 Base-Backbone interact. energy: 1.192 local terms energy: -265.179397 where: bonds (distance) C4'-P energy: -50.520 bonds (distance) P-C4' energy: -52.849 flat angles C4'-P-C4' energy: -59.383 flat angles P-C4'-P energy: -31.897 tors. eta vs tors. theta energy: -70.530 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: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -738.597872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.597872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.128005 (E_RNA) where: Base-Base interactions energy: -507.963 where: short stacking energy: -209.240 Base-Backbone interact. energy: -2.378 local terms energy: -230.786881 where: bonds (distance) C4'-P energy: -49.305 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -59.711 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: 2.530 (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: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -720.184527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.184527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.745969 (E_RNA) where: Base-Base interactions energy: -511.745 where: short stacking energy: -214.972 Base-Backbone interact. energy: -0.852 local terms energy: -209.148256 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -43.828 flat angles C4'-P-C4' energy: -45.081 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -55.178 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. 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: -1153.757687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.757687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.258558 (E_RNA) where: Base-Base interactions energy: -786.074 where: short stacking energy: -333.760 Base-Backbone interact. energy: -0.934 local terms energy: -373.250945 where: bonds (distance) C4'-P energy: -66.284 bonds (distance) P-C4' energy: -70.117 flat angles C4'-P-C4' energy: -77.482 flat angles P-C4'-P energy: -53.436 tors. eta vs tors. theta energy: -105.932 Dist. restrs. and SS energy: 6.501 (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: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1090.761796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.761796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.220715 (E_RNA) where: Base-Base interactions energy: -744.457 where: short stacking energy: -323.390 Base-Backbone interact. energy: -2.062 local terms energy: -345.701572 where: bonds (distance) C4'-P energy: -55.469 bonds (distance) P-C4' energy: -67.400 flat angles C4'-P-C4' energy: -66.461 flat angles P-C4'-P energy: -55.837 tors. eta vs tors. theta energy: -100.533 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: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1062.736371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.736371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.215639 (E_RNA) where: Base-Base interactions energy: -759.982 where: short stacking energy: -314.371 Base-Backbone interact. energy: -0.042 local terms energy: -308.191936 where: bonds (distance) C4'-P energy: -58.560 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -68.665 flat angles P-C4'-P energy: -47.172 tors. eta vs tors. theta energy: -86.141 Dist. restrs. and SS energy: 5.479 (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: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1004.188259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.188259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.385669 (E_RNA) where: Base-Base interactions energy: -662.444 where: short stacking energy: -283.682 Base-Backbone interact. energy: -0.439 local terms energy: -343.501906 where: bonds (distance) C4'-P energy: -64.678 bonds (distance) P-C4' energy: -60.717 flat angles C4'-P-C4' energy: -73.378 flat angles P-C4'-P energy: -57.923 tors. eta vs tors. theta energy: -86.806 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: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -986.360874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.360874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.177019 (E_RNA) where: Base-Base interactions energy: -664.014 where: short stacking energy: -285.994 Base-Backbone interact. energy: -1.799 local terms energy: -327.364361 where: bonds (distance) C4'-P energy: -54.833 bonds (distance) P-C4' energy: -61.162 flat angles C4'-P-C4' energy: -68.918 flat angles P-C4'-P energy: -50.079 tors. eta vs tors. theta energy: -92.372 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: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -931.270178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.270178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.912715 (E_RNA) where: Base-Base interactions energy: -644.896 where: short stacking energy: -288.601 Base-Backbone interact. energy: -0.862 local terms energy: -292.154026 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -64.786 flat angles C4'-P-C4' energy: -51.371 flat angles P-C4'-P energy: -46.097 tors. eta vs tors. theta energy: -88.146 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: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -871.851713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.851713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.727801 (E_RNA) where: Base-Base interactions energy: -598.889 where: short stacking energy: -248.010 Base-Backbone interact. energy: -1.056 local terms energy: -273.782691 where: bonds (distance) C4'-P energy: -50.881 bonds (distance) P-C4' energy: -57.499 flat angles C4'-P-C4' energy: -56.464 flat angles P-C4'-P energy: -38.380 tors. eta vs tors. theta energy: -70.559 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: 8, replica: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -867.546257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.546257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.028822 (E_RNA) where: Base-Base interactions energy: -601.164 where: short stacking energy: -249.671 Base-Backbone interact. energy: -2.571 local terms energy: -265.293469 where: bonds (distance) C4'-P energy: -54.761 bonds (distance) P-C4' energy: -52.083 flat angles C4'-P-C4' energy: -65.313 flat angles P-C4'-P energy: -31.997 tors. eta vs tors. theta energy: -61.140 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: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -759.637948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.637948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.335463 (E_RNA) where: Base-Base interactions energy: -529.649 where: short stacking energy: -214.220 Base-Backbone interact. energy: -0.932 local terms energy: -229.754372 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -59.138 flat angles C4'-P-C4' energy: -60.408 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -48.911 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: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -670.826602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.826602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.995757 (E_RNA) where: Base-Base interactions energy: -456.957 where: short stacking energy: -189.868 Base-Backbone interact. energy: -1.640 local terms energy: -224.399453 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -65.327 flat angles P-C4'-P energy: -36.175 tors. eta vs tors. theta energy: -42.251 Dist. restrs. and SS energy: 12.169 (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: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1149.830451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.830451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.605414 (E_RNA) where: Base-Base interactions energy: -802.862 where: short stacking energy: -343.720 Base-Backbone interact. energy: -0.418 local terms energy: -353.324803 where: bonds (distance) C4'-P energy: -63.199 bonds (distance) P-C4' energy: -61.147 flat angles C4'-P-C4' energy: -75.778 flat angles P-C4'-P energy: -49.827 tors. eta vs tors. theta energy: -103.375 Dist. restrs. and SS energy: 6.775 (S_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: -1075.786054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.786054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.562240 (E_RNA) where: Base-Base interactions energy: -745.598 where: short stacking energy: -298.545 Base-Backbone interact. energy: -1.009 local terms energy: -334.955096 where: bonds (distance) C4'-P energy: -56.092 bonds (distance) P-C4' energy: -71.773 flat angles C4'-P-C4' energy: -68.710 flat angles P-C4'-P energy: -50.496 tors. eta vs tors. theta energy: -87.884 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: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1068.214670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.214670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.811662 (E_RNA) where: Base-Base interactions energy: -746.874 where: short stacking energy: -325.877 Base-Backbone interact. energy: 0.157 local terms energy: -323.094284 where: bonds (distance) C4'-P energy: -58.779 bonds (distance) P-C4' energy: -57.225 flat angles C4'-P-C4' energy: -70.958 flat angles P-C4'-P energy: -42.390 tors. eta vs tors. theta energy: -93.742 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1000.057661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.057661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.331562 (E_RNA) where: Base-Base interactions energy: -685.682 where: short stacking energy: -302.290 Base-Backbone interact. energy: 0.554 local terms energy: -322.203857 where: bonds (distance) C4'-P energy: -49.499 bonds (distance) P-C4' energy: -68.653 flat angles C4'-P-C4' energy: -72.141 flat angles P-C4'-P energy: -49.685 tors. eta vs tors. theta energy: -82.225 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: 5, replica: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -973.196731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.196731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.871961 (E_RNA) where: Base-Base interactions energy: -668.891 where: short stacking energy: -300.854 Base-Backbone interact. energy: -1.812 local terms energy: -304.168887 where: bonds (distance) C4'-P energy: -47.276 bonds (distance) P-C4' energy: -65.471 flat angles C4'-P-C4' energy: -60.047 flat angles P-C4'-P energy: -39.684 tors. eta vs tors. theta energy: -91.691 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -877.713148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.713148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.414151 (E_RNA) where: Base-Base interactions energy: -606.890 where: short stacking energy: -261.138 Base-Backbone interact. energy: 0.451 local terms energy: -272.975262 where: bonds (distance) C4'-P energy: -44.121 bonds (distance) P-C4' energy: -63.182 flat angles C4'-P-C4' energy: -63.715 flat angles P-C4'-P energy: -35.069 tors. eta vs tors. theta energy: -66.888 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: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -900.181866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.181866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.542640 (E_RNA) where: Base-Base interactions energy: -635.362 where: short stacking energy: -273.434 Base-Backbone interact. energy: 4.032 local terms energy: -275.213139 where: bonds (distance) C4'-P energy: -50.176 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -61.951 flat angles P-C4'-P energy: -41.268 tors. eta vs tors. theta energy: -75.006 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: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -808.367390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.367390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.972570 (E_RNA) where: Base-Base interactions energy: -558.980 where: short stacking energy: -232.765 Base-Backbone interact. energy: -1.340 local terms energy: -252.652384 where: bonds (distance) C4'-P energy: -36.947 bonds (distance) P-C4' energy: -64.574 flat angles C4'-P-C4' energy: -54.404 flat angles P-C4'-P energy: -40.673 tors. eta vs tors. theta energy: -56.055 Dist. restrs. and SS energy: 4.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -817.801562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.801562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.892084 (E_RNA) where: Base-Base interactions energy: -571.363 where: short stacking energy: -232.515 Base-Backbone interact. energy: 0.177 local terms energy: -248.706387 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -62.081 flat angles C4'-P-C4' energy: -62.398 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -60.842 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: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -709.796639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.796639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.300889 (E_RNA) where: Base-Base interactions energy: -493.505 where: short stacking energy: -197.153 Base-Backbone interact. energy: 2.894 local terms energy: -223.689798 where: bonds (distance) C4'-P energy: -42.686 bonds (distance) P-C4' energy: -47.276 flat angles C4'-P-C4' energy: -58.448 flat angles P-C4'-P energy: -38.488 tors. eta vs tors. theta energy: -36.791 Dist. restrs. and SS energy: 4.504 (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: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1173.040356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.040356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.108449 (E_RNA) where: Base-Base interactions energy: -807.304 where: short stacking energy: -359.968 Base-Backbone interact. energy: -1.235 local terms energy: -371.569995 where: bonds (distance) C4'-P energy: -67.025 bonds (distance) P-C4' energy: -68.269 flat angles C4'-P-C4' energy: -77.761 flat angles P-C4'-P energy: -51.478 tors. eta vs tors. theta energy: -107.037 Dist. restrs. and SS energy: 7.068 (S_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: -1074.890109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.890109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.342297 (E_RNA) where: Base-Base interactions energy: -764.232 where: short stacking energy: -309.124 Base-Backbone interact. energy: -0.906 local terms energy: -316.204398 where: bonds (distance) C4'-P energy: -60.610 bonds (distance) P-C4' energy: -60.084 flat angles C4'-P-C4' energy: -63.114 flat angles P-C4'-P energy: -48.816 tors. eta vs tors. theta energy: -83.581 Dist. restrs. and SS energy: 6.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1055.430380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.430380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.582787 (E_RNA) where: Base-Base interactions energy: -712.027 where: short stacking energy: -302.605 Base-Backbone interact. energy: -1.454 local terms energy: -343.101787 where: bonds (distance) C4'-P energy: -59.963 bonds (distance) P-C4' energy: -67.948 flat angles C4'-P-C4' energy: -73.474 flat angles P-C4'-P energy: -53.574 tors. eta vs tors. theta energy: -88.144 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1042.082226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.082226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.024679 (E_RNA) where: Base-Base interactions energy: -713.441 where: short stacking energy: -307.511 Base-Backbone interact. energy: -0.059 local terms energy: -335.524625 where: bonds (distance) C4'-P energy: -64.308 bonds (distance) P-C4' energy: -57.682 flat angles C4'-P-C4' energy: -64.012 flat angles P-C4'-P energy: -51.079 tors. eta vs tors. theta energy: -98.444 Dist. restrs. and SS energy: 6.942 (S_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: 220 Temperature: 1.100000 Total energy: -954.464444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.464444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.322495 (E_RNA) where: Base-Base interactions energy: -641.252 where: short stacking energy: -267.659 Base-Backbone interact. energy: -1.232 local terms energy: -313.838766 where: bonds (distance) C4'-P energy: -64.500 bonds (distance) P-C4' energy: -64.991 flat angles C4'-P-C4' energy: -66.097 flat angles P-C4'-P energy: -42.518 tors. eta vs tors. theta energy: -75.733 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -887.291058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.291058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.767366 (E_RNA) where: Base-Base interactions energy: -603.809 where: short stacking energy: -255.860 Base-Backbone interact. energy: -0.382 local terms energy: -285.576865 where: bonds (distance) C4'-P energy: -57.487 bonds (distance) P-C4' energy: -59.899 flat angles C4'-P-C4' energy: -65.927 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -71.022 Dist. restrs. and SS energy: 2.476 (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: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -894.121403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.121403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.576828 (E_RNA) where: Base-Base interactions energy: -614.495 where: short stacking energy: -243.148 Base-Backbone interact. energy: 1.318 local terms energy: -283.399921 where: bonds (distance) C4'-P energy: -53.390 bonds (distance) P-C4' energy: -60.594 flat angles C4'-P-C4' energy: -66.014 flat angles P-C4'-P energy: -39.291 tors. eta vs tors. theta energy: -64.111 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -789.052951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.052951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.708732 (E_RNA) where: Base-Base interactions energy: -533.961 where: short stacking energy: -231.030 Base-Backbone interact. energy: -3.264 local terms energy: -257.484320 where: bonds (distance) C4'-P energy: -55.566 bonds (distance) P-C4' energy: -54.852 flat angles C4'-P-C4' energy: -62.702 flat angles P-C4'-P energy: -32.264 tors. eta vs tors. theta energy: -52.101 Dist. restrs. and SS energy: 5.656 (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: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -849.870736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.870736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.337597 (E_RNA) where: Base-Base interactions energy: -591.228 where: short stacking energy: -238.200 Base-Backbone interact. energy: -0.099 local terms energy: -262.010057 where: bonds (distance) C4'-P energy: -49.035 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -60.664 flat angles P-C4'-P energy: -39.844 tors. eta vs tors. theta energy: -67.714 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -700.269818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.269818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.203630 (E_RNA) where: Base-Base interactions energy: -461.555 where: short stacking energy: -186.379 Base-Backbone interact. energy: 0.428 local terms energy: -243.076179 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -60.546 flat angles C4'-P-C4' energy: -59.030 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -44.290 Dist. restrs. and SS energy: 3.934 (S_DIST_RNA) chem. 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: -1160.497357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.497357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.454812 (E_RNA) where: Base-Base interactions energy: -805.912 where: short stacking energy: -345.963 Base-Backbone interact. energy: -0.877 local terms energy: -360.665460 where: bonds (distance) C4'-P energy: -57.802 bonds (distance) P-C4' energy: -66.184 flat angles C4'-P-C4' energy: -72.349 flat angles P-C4'-P energy: -60.234 tors. eta vs tors. theta energy: -104.096 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: 2, replica: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1095.937050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.937050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.791909 (E_RNA) where: Base-Base interactions energy: -767.238 where: short stacking energy: -320.896 Base-Backbone interact. energy: -2.012 local terms energy: -332.541326 where: bonds (distance) C4'-P energy: -61.880 bonds (distance) P-C4' energy: -66.915 flat angles C4'-P-C4' energy: -65.313 flat angles P-C4'-P energy: -51.991 tors. eta vs tors. theta energy: -86.442 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: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1034.810797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.810797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.307134 (E_RNA) where: Base-Base interactions energy: -725.091 where: short stacking energy: -324.533 Base-Backbone interact. energy: -1.353 local terms energy: -309.862569 where: bonds (distance) C4'-P energy: -53.643 bonds (distance) P-C4' energy: -60.171 flat angles C4'-P-C4' energy: -67.278 flat angles P-C4'-P energy: -38.163 tors. eta vs tors. theta energy: -90.607 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: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1021.225025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.225025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.101002 (E_RNA) where: Base-Base interactions energy: -709.169 where: short stacking energy: -299.383 Base-Backbone interact. energy: -1.678 local terms energy: -318.253555 where: bonds (distance) C4'-P energy: -51.385 bonds (distance) P-C4' energy: -60.877 flat angles C4'-P-C4' energy: -70.809 flat angles P-C4'-P energy: -44.985 tors. eta vs tors. theta energy: -90.198 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: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1025.794822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.794822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.630663 (E_RNA) where: Base-Base interactions energy: -704.080 where: short stacking energy: -291.195 Base-Backbone interact. energy: -0.189 local terms energy: -323.361678 where: bonds (distance) C4'-P energy: -56.880 bonds (distance) P-C4' energy: -62.811 flat angles C4'-P-C4' energy: -68.017 flat angles P-C4'-P energy: -41.667 tors. eta vs tors. theta energy: -93.987 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: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -938.829501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.829501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.371033 (E_RNA) where: Base-Base interactions energy: -634.497 where: short stacking energy: -261.932 Base-Backbone interact. energy: -0.078 local terms energy: -305.796052 where: bonds (distance) C4'-P energy: -50.399 bonds (distance) P-C4' energy: -71.434 flat angles C4'-P-C4' energy: -66.146 flat angles P-C4'-P energy: -39.462 tors. eta vs tors. theta energy: -78.355 Dist. restrs. and SS energy: 1.542 (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: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -864.879182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.879182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.020795 (E_RNA) where: Base-Base interactions energy: -588.882 where: short stacking energy: -253.984 Base-Backbone interact. energy: -0.758 local terms energy: -276.380226 where: bonds (distance) C4'-P energy: -46.913 bonds (distance) P-C4' energy: -60.820 flat angles C4'-P-C4' energy: -65.237 flat angles P-C4'-P energy: -38.868 tors. eta vs tors. theta energy: -64.544 Dist. restrs. and SS energy: 1.142 (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: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -815.490886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.490886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.210512 (E_RNA) where: Base-Base interactions energy: -548.657 where: short stacking energy: -236.138 Base-Backbone interact. energy: -0.907 local terms energy: -269.647186 where: bonds (distance) C4'-P energy: -63.487 bonds (distance) P-C4' energy: -57.473 flat angles C4'-P-C4' energy: -51.598 flat angles P-C4'-P energy: -38.171 tors. eta vs tors. theta energy: -58.918 Dist. restrs. and SS energy: 3.720 (S_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: 221 Temperature: 1.300000 Total energy: -794.704491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.704491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.201599 (E_RNA) where: Base-Base interactions energy: -537.481 where: short stacking energy: -229.908 Base-Backbone interact. energy: 3.407 local terms energy: -263.127421 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -55.671 flat angles C4'-P-C4' energy: -52.485 flat angles P-C4'-P energy: -47.951 tors. eta vs tors. theta energy: -61.284 Dist. restrs. and SS energy: 2.497 (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: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -722.656728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.656728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.131913 (E_RNA) where: Base-Base interactions energy: -481.188 where: short stacking energy: -196.640 Base-Backbone interact. energy: 0.826 local terms energy: -243.770067 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -53.109 flat angles C4'-P-C4' energy: -65.923 flat angles P-C4'-P energy: -36.211 tors. eta vs tors. theta energy: -46.178 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: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1149.199566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.199566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.722679 (E_RNA) where: Base-Base interactions energy: -788.970 where: short stacking energy: -357.857 Base-Backbone interact. energy: -1.273 local terms energy: -365.479954 where: bonds (distance) C4'-P energy: -68.886 bonds (distance) P-C4' energy: -64.570 flat angles C4'-P-C4' energy: -74.349 flat angles P-C4'-P energy: -49.166 tors. eta vs tors. theta energy: -108.509 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: 2, replica: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1084.761391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.761391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.496552 (E_RNA) where: Base-Base interactions energy: -763.374 where: short stacking energy: -293.465 Base-Backbone interact. energy: 5.290 local terms energy: -333.412410 where: bonds (distance) C4'-P energy: -59.836 bonds (distance) P-C4' energy: -65.778 flat angles C4'-P-C4' energy: -68.734 flat angles P-C4'-P energy: -52.938 tors. eta vs tors. theta energy: -86.125 Dist. restrs. and SS energy: 6.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1030.620727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.620727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.982999 (E_RNA) where: Base-Base interactions energy: -737.289 where: short stacking energy: -308.411 Base-Backbone interact. energy: -0.504 local terms energy: -299.189659 where: bonds (distance) C4'-P energy: -58.255 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -71.626 flat angles P-C4'-P energy: -50.213 tors. eta vs tors. theta energy: -76.683 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: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1025.164734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.164734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.808004 (E_RNA) where: Base-Base interactions energy: -707.455 where: short stacking energy: -305.145 Base-Backbone interact. energy: -1.125 local terms energy: -318.227756 where: bonds (distance) C4'-P energy: -70.903 bonds (distance) P-C4' energy: -58.312 flat angles C4'-P-C4' energy: -62.058 flat angles P-C4'-P energy: -40.030 tors. eta vs tors. theta energy: -86.924 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: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1002.172994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.172994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.252036 (E_RNA) where: Base-Base interactions energy: -708.284 where: short stacking energy: -287.318 Base-Backbone interact. energy: -3.346 local terms energy: -291.621348 where: bonds (distance) C4'-P energy: -51.063 bonds (distance) P-C4' energy: -50.188 flat angles C4'-P-C4' energy: -62.670 flat angles P-C4'-P energy: -44.408 tors. eta vs tors. theta energy: -83.293 Dist. restrs. and SS energy: 1.079 (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: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -923.648173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.648173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.502971 (E_RNA) where: Base-Base interactions energy: -622.458 where: short stacking energy: -262.208 Base-Backbone interact. energy: -1.744 local terms energy: -301.300110 where: bonds (distance) C4'-P energy: -66.270 bonds (distance) P-C4' energy: -64.081 flat angles C4'-P-C4' energy: -57.634 flat angles P-C4'-P energy: -40.311 tors. eta vs tors. theta energy: -73.004 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: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -861.944875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.944875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.877255 (E_RNA) where: Base-Base interactions energy: -583.556 where: short stacking energy: -250.387 Base-Backbone interact. energy: -0.270 local terms energy: -280.051771 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -53.146 flat angles C4'-P-C4' energy: -64.973 flat angles P-C4'-P energy: -43.109 tors. eta vs tors. theta energy: -76.793 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: 8, replica: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -866.589861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.589861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.273226 (E_RNA) where: Base-Base interactions energy: -599.805 where: short stacking energy: -249.931 Base-Backbone interact. energy: 0.716 local terms energy: -268.183879 where: bonds (distance) C4'-P energy: -51.293 bonds (distance) P-C4' energy: -54.703 flat angles C4'-P-C4' energy: -57.871 flat angles P-C4'-P energy: -38.547 tors. eta vs tors. theta energy: -65.770 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: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -803.801527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.801527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.112260 (E_RNA) where: Base-Base interactions energy: -538.601 where: short stacking energy: -224.376 Base-Backbone interact. energy: -2.329 local terms energy: -266.182786 where: bonds (distance) C4'-P energy: -47.792 bonds (distance) P-C4' energy: -55.787 flat angles C4'-P-C4' energy: -66.278 flat angles P-C4'-P energy: -40.005 tors. eta vs tors. theta energy: -56.321 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: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -743.129852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.129852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.300400 (E_RNA) where: Base-Base interactions energy: -499.027 where: short stacking energy: -198.617 Base-Backbone interact. energy: -0.480 local terms energy: -246.793156 where: bonds (distance) C4'-P energy: -48.194 bonds (distance) P-C4' energy: -63.136 flat angles C4'-P-C4' energy: -56.740 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -51.744 Dist. restrs. and SS energy: 3.171 (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: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1161.529583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.529583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.695350 (E_RNA) where: Base-Base interactions energy: -793.249 where: short stacking energy: -344.214 Base-Backbone interact. energy: -1.812 local terms energy: -371.635061 where: bonds (distance) C4'-P energy: -69.766 bonds (distance) P-C4' energy: -65.238 flat angles C4'-P-C4' energy: -80.147 flat angles P-C4'-P energy: -50.581 tors. eta vs tors. theta energy: -105.902 Dist. restrs. and SS energy: 5.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1062.334457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.334457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.697821 (E_RNA) where: Base-Base interactions energy: -722.197 where: short stacking energy: -320.134 Base-Backbone interact. energy: -2.238 local terms energy: -344.262568 where: bonds (distance) C4'-P energy: -58.382 bonds (distance) P-C4' energy: -69.633 flat angles C4'-P-C4' energy: -70.988 flat angles P-C4'-P energy: -51.085 tors. eta vs tors. theta energy: -94.174 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: 3, replica: 10 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1059.675100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.675100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.351347 (E_RNA) where: Base-Base interactions energy: -761.057 where: short stacking energy: -304.165 Base-Backbone interact. energy: 1.352 local terms energy: -306.646063 where: bonds (distance) C4'-P energy: -57.030 bonds (distance) P-C4' energy: -55.475 flat angles C4'-P-C4' energy: -66.364 flat angles P-C4'-P energy: -44.262 tors. eta vs tors. theta energy: -83.515 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: 223 Temperature: 1.050000 Total energy: -1012.757432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.757432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.289607 (E_RNA) where: Base-Base interactions energy: -705.633 where: short stacking energy: -280.953 Base-Backbone interact. energy: -0.885 local terms energy: -307.772214 where: bonds (distance) C4'-P energy: -53.644 bonds (distance) P-C4' energy: -59.142 flat angles C4'-P-C4' energy: -67.270 flat angles P-C4'-P energy: -48.914 tors. eta vs tors. theta energy: -78.802 Dist. restrs. and SS energy: 1.532 (S_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: 223 Temperature: 1.100000 Total energy: -1011.081034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.081034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.612716 (E_RNA) where: Base-Base interactions energy: -694.082 where: short stacking energy: -294.177 Base-Backbone interact. energy: 3.749 local terms energy: -322.279912 where: bonds (distance) C4'-P energy: -49.197 bonds (distance) P-C4' energy: -61.541 flat angles C4'-P-C4' energy: -72.715 flat angles P-C4'-P energy: -54.131 tors. eta vs tors. theta energy: -84.696 Dist. restrs. and SS energy: 1.532 (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: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -962.442289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.442289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.054183 (E_RNA) where: Base-Base interactions energy: -660.143 where: short stacking energy: -275.085 Base-Backbone interact. energy: -1.713 local terms energy: -302.197939 where: bonds (distance) C4'-P energy: -58.338 bonds (distance) P-C4' energy: -57.423 flat angles C4'-P-C4' energy: -71.771 flat angles P-C4'-P energy: -43.803 tors. eta vs tors. theta energy: -70.864 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: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -878.197992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.197992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.367109 (E_RNA) where: Base-Base interactions energy: -619.963 where: short stacking energy: -268.844 Base-Backbone interact. energy: -0.755 local terms energy: -258.648931 where: bonds (distance) C4'-P energy: -41.564 bonds (distance) P-C4' energy: -55.529 flat angles C4'-P-C4' energy: -54.836 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -74.499 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: 8, replica: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -857.101319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.101319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.919807 (E_RNA) where: Base-Base interactions energy: -596.786 where: short stacking energy: -235.856 Base-Backbone interact. energy: -2.072 local terms energy: -263.061656 where: bonds (distance) C4'-P energy: -55.768 bonds (distance) P-C4' energy: -54.658 flat angles C4'-P-C4' energy: -62.976 flat angles P-C4'-P energy: -34.879 tors. eta vs tors. theta energy: -54.780 Dist. restrs. and SS energy: 4.818 (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: 223 Temperature: 1.300000 Total energy: -776.870628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.870628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.923879 (E_RNA) where: Base-Base interactions energy: -533.349 where: short stacking energy: -218.405 Base-Backbone interact. energy: -1.005 local terms energy: -244.570050 where: bonds (distance) C4'-P energy: -45.896 bonds (distance) P-C4' energy: -64.073 flat angles C4'-P-C4' energy: -50.491 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: -54.905 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: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -759.759719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.759719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.651357 (E_RNA) where: Base-Base interactions energy: -517.889 where: short stacking energy: -216.735 Base-Backbone interact. energy: 0.426 local terms energy: -244.189045 where: bonds (distance) C4'-P energy: -50.694 bonds (distance) P-C4' energy: -51.966 flat angles C4'-P-C4' energy: -56.447 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -54.596 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: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1147.793068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.793068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.339567 (E_RNA) where: Base-Base interactions energy: -802.377 where: short stacking energy: -333.154 Base-Backbone interact. energy: -0.551 local terms energy: -351.410953 where: bonds (distance) C4'-P energy: -59.530 bonds (distance) P-C4' energy: -74.593 flat angles C4'-P-C4' energy: -60.877 flat angles P-C4'-P energy: -57.687 tors. eta vs tors. theta energy: -98.724 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: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1061.486496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.486496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.078466 (E_RNA) where: Base-Base interactions energy: -732.456 where: short stacking energy: -318.727 Base-Backbone interact. energy: -0.636 local terms energy: -333.986192 where: bonds (distance) C4'-P energy: -62.476 bonds (distance) P-C4' energy: -50.746 flat angles C4'-P-C4' energy: -67.514 flat angles P-C4'-P energy: -59.662 tors. eta vs tors. theta energy: -93.588 Dist. restrs. and SS energy: 5.592 (S_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: -1059.669678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.669678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.296471 (E_RNA) where: Base-Base interactions energy: -739.313 where: short stacking energy: -307.962 Base-Backbone interact. energy: -1.062 local terms energy: -325.920778 where: bonds (distance) C4'-P energy: -59.489 bonds (distance) P-C4' energy: -59.832 flat angles C4'-P-C4' energy: -67.096 flat angles P-C4'-P energy: -51.271 tors. eta vs tors. theta energy: -88.232 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: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1016.379976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.379976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.733024 (E_RNA) where: Base-Base interactions energy: -714.741 where: short stacking energy: -305.337 Base-Backbone interact. energy: -1.046 local terms energy: -301.945997 where: bonds (distance) C4'-P energy: -59.806 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -54.948 flat angles P-C4'-P energy: -44.316 tors. eta vs tors. theta energy: -96.761 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: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -950.660098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.660098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.271734 (E_RNA) where: Base-Base interactions energy: -636.329 where: short stacking energy: -271.609 Base-Backbone interact. energy: 0.187 local terms energy: -316.130034 where: bonds (distance) C4'-P energy: -54.298 bonds (distance) P-C4' energy: -65.846 flat angles C4'-P-C4' energy: -69.544 flat angles P-C4'-P energy: -47.357 tors. eta vs tors. theta energy: -79.085 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: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -971.396442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.396442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.942319 (E_RNA) where: Base-Base interactions energy: -679.505 where: short stacking energy: -279.638 Base-Backbone interact. energy: 0.228 local terms energy: -297.665598 where: bonds (distance) C4'-P energy: -53.247 bonds (distance) P-C4' energy: -53.957 flat angles C4'-P-C4' energy: -63.752 flat angles P-C4'-P energy: -49.503 tors. eta vs tors. theta energy: -77.207 Dist. restrs. and SS energy: 5.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -884.616455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.616455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.399629 (E_RNA) where: Base-Base interactions energy: -603.786 where: short stacking energy: -243.935 Base-Backbone interact. energy: -0.636 local terms energy: -281.977415 where: bonds (distance) C4'-P energy: -69.974 bonds (distance) P-C4' energy: -52.293 flat angles C4'-P-C4' energy: -56.810 flat angles P-C4'-P energy: -39.601 tors. eta vs tors. theta energy: -63.299 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. 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: -849.877090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.877090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.967482 (E_RNA) where: Base-Base interactions energy: -576.003 where: short stacking energy: -247.979 Base-Backbone interact. energy: -1.179 local terms energy: -273.785857 where: bonds (distance) C4'-P energy: -60.023 bonds (distance) P-C4' energy: -57.768 flat angles C4'-P-C4' energy: -59.401 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -64.943 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -736.909510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.909510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.004233 (E_RNA) where: Base-Base interactions energy: -495.109 where: short stacking energy: -199.267 Base-Backbone interact. energy: 0.215 local terms energy: -247.110256 where: bonds (distance) C4'-P energy: -57.807 bonds (distance) P-C4' energy: -53.943 flat angles C4'-P-C4' energy: -56.867 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 5.095 (S_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: -746.598051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.598051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.620939 (E_RNA) where: Base-Base interactions energy: -513.987 where: short stacking energy: -203.266 Base-Backbone interact. energy: -0.527 local terms energy: -240.107413 where: bonds (distance) C4'-P energy: -52.478 bonds (distance) P-C4' energy: -45.482 flat angles C4'-P-C4' energy: -56.119 flat angles P-C4'-P energy: -39.060 tors. eta vs tors. theta energy: -46.969 Dist. restrs. and SS energy: 8.023 (S_DIST_RNA) chem. 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: -1151.545153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.545153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.232230 (E_RNA) where: Base-Base interactions energy: -808.914 where: short stacking energy: -336.007 Base-Backbone interact. energy: 0.246 local terms energy: -348.563460 where: bonds (distance) C4'-P energy: -64.653 bonds (distance) P-C4' energy: -73.257 flat angles C4'-P-C4' energy: -68.522 flat angles P-C4'-P energy: -42.008 tors. eta vs tors. theta energy: -100.124 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: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1087.992094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.992094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.999666 (E_RNA) where: Base-Base interactions energy: -752.699 where: short stacking energy: -306.171 Base-Backbone interact. energy: -1.335 local terms energy: -340.965758 where: bonds (distance) C4'-P energy: -60.878 bonds (distance) P-C4' energy: -69.640 flat angles C4'-P-C4' energy: -67.701 flat angles P-C4'-P energy: -52.801 tors. eta vs tors. theta energy: -89.945 Dist. restrs. and SS energy: 7.008 (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: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1032.065525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.065525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.967078 (E_RNA) where: Base-Base interactions energy: -711.783 where: short stacking energy: -304.457 Base-Backbone interact. energy: -2.375 local terms energy: -324.808677 where: bonds (distance) C4'-P energy: -58.797 bonds (distance) P-C4' energy: -56.348 flat angles C4'-P-C4' energy: -77.186 flat angles P-C4'-P energy: -46.393 tors. eta vs tors. theta energy: -86.085 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: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1038.941396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.941396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.423495 (E_RNA) where: Base-Base interactions energy: -708.478 where: short stacking energy: -315.298 Base-Backbone interact. energy: 0.950 local terms energy: -332.895409 where: bonds (distance) C4'-P energy: -61.276 bonds (distance) P-C4' energy: -56.365 flat angles C4'-P-C4' energy: -67.168 flat angles P-C4'-P energy: -54.901 tors. eta vs tors. theta energy: -93.186 Dist. restrs. and SS energy: 1.482 (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: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -982.777735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.777735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.012756 (E_RNA) where: Base-Base interactions energy: -661.607 where: short stacking energy: -295.808 Base-Backbone interact. energy: -0.504 local terms energy: -322.901440 where: bonds (distance) C4'-P energy: -65.449 bonds (distance) P-C4' energy: -48.352 flat angles C4'-P-C4' energy: -74.011 flat angles P-C4'-P energy: -47.658 tors. eta vs tors. theta energy: -87.431 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. 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: -977.578248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.578248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.921845 (E_RNA) where: Base-Base interactions energy: -674.063 where: short stacking energy: -278.268 Base-Backbone interact. energy: -2.387 local terms energy: -304.471829 where: bonds (distance) C4'-P energy: -52.260 bonds (distance) P-C4' energy: -64.905 flat angles C4'-P-C4' energy: -70.198 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -82.736 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -872.422541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.422541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.573666 (E_RNA) where: Base-Base interactions energy: -588.149 where: short stacking energy: -242.173 Base-Backbone interact. energy: -0.480 local terms energy: -285.943780 where: bonds (distance) C4'-P energy: -61.769 bonds (distance) P-C4' energy: -60.591 flat angles C4'-P-C4' energy: -60.142 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -70.155 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -880.004372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.004372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.331731 (E_RNA) where: Base-Base interactions energy: -633.440 where: short stacking energy: -247.335 Base-Backbone interact. energy: -0.796 local terms energy: -247.095892 where: bonds (distance) C4'-P energy: -34.588 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -65.998 flat angles P-C4'-P energy: -37.766 tors. eta vs tors. theta energy: -64.163 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -757.135928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.135928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.420390 (E_RNA) where: Base-Base interactions energy: -505.600 where: short stacking energy: -195.789 Base-Backbone interact. energy: 0.277 local terms energy: -254.097971 where: bonds (distance) C4'-P energy: -55.723 bonds (distance) P-C4' energy: -49.639 flat angles C4'-P-C4' energy: -64.123 flat angles P-C4'-P energy: -39.273 tors. eta vs tors. theta energy: -45.340 Dist. restrs. and SS energy: 2.284 (S_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: -765.437274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.437274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.806370 (E_RNA) where: Base-Base interactions energy: -514.017 where: short stacking energy: -223.478 Base-Backbone interact. energy: -0.280 local terms energy: -253.509606 where: bonds (distance) C4'-P energy: -44.388 bonds (distance) P-C4' energy: -57.168 flat angles C4'-P-C4' energy: -62.640 flat angles P-C4'-P energy: -40.399 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. 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: -1157.025122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.025122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.539500 (E_RNA) where: Base-Base interactions energy: -807.632 where: short stacking energy: -343.126 Base-Backbone interact. energy: -0.415 local terms energy: -355.492976 where: bonds (distance) C4'-P energy: -60.597 bonds (distance) P-C4' energy: -68.127 flat angles C4'-P-C4' energy: -77.863 flat angles P-C4'-P energy: -51.528 tors. eta vs tors. theta energy: -97.378 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: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1071.486896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.486896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.103566 (E_RNA) where: Base-Base interactions energy: -735.792 where: short stacking energy: -314.334 Base-Backbone interact. energy: -1.060 local terms energy: -341.251788 where: bonds (distance) C4'-P energy: -62.196 bonds (distance) P-C4' energy: -62.140 flat angles C4'-P-C4' energy: -76.202 flat angles P-C4'-P energy: -44.135 tors. eta vs tors. theta energy: -96.578 Dist. restrs. and SS energy: 6.617 (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: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1085.657049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.657049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.728430 (E_RNA) where: Base-Base interactions energy: -747.612 where: short stacking energy: -317.485 Base-Backbone interact. energy: 0.353 local terms energy: -340.469652 where: bonds (distance) C4'-P energy: -59.275 bonds (distance) P-C4' energy: -65.491 flat angles C4'-P-C4' energy: -74.941 flat angles P-C4'-P energy: -51.044 tors. eta vs tors. theta energy: -89.719 Dist. restrs. and SS energy: 2.071 (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: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -985.272261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.272261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.754826 (E_RNA) where: Base-Base interactions energy: -659.466 where: short stacking energy: -294.679 Base-Backbone interact. energy: -0.257 local terms energy: -332.031559 where: bonds (distance) C4'-P energy: -67.091 bonds (distance) P-C4' energy: -51.946 flat angles C4'-P-C4' energy: -67.185 flat angles P-C4'-P energy: -55.948 tors. eta vs tors. theta energy: -89.862 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: 5, replica: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -960.599161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.599161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.621012 (E_RNA) where: Base-Base interactions energy: -666.872 where: short stacking energy: -302.355 Base-Backbone interact. energy: 0.236 local terms energy: -295.984742 where: bonds (distance) C4'-P energy: -53.928 bonds (distance) P-C4' energy: -55.469 flat angles C4'-P-C4' energy: -66.757 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -84.845 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. 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: -969.242443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.242443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.752230 (E_RNA) where: Base-Base interactions energy: -662.283 where: short stacking energy: -284.687 Base-Backbone interact. energy: -1.012 local terms energy: -312.457494 where: bonds (distance) C4'-P energy: -65.164 bonds (distance) P-C4' energy: -59.482 flat angles C4'-P-C4' energy: -57.213 flat angles P-C4'-P energy: -47.833 tors. eta vs tors. theta energy: -82.766 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: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -914.412134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.412134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.784239 (E_RNA) where: Base-Base interactions energy: -618.719 where: short stacking energy: -257.590 Base-Backbone interact. energy: -2.918 local terms energy: -294.147462 where: bonds (distance) C4'-P energy: -47.872 bonds (distance) P-C4' energy: -54.821 flat angles C4'-P-C4' energy: -68.803 flat angles P-C4'-P energy: -47.338 tors. eta vs tors. theta energy: -75.314 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: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -913.449077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.449077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.269213 (E_RNA) where: Base-Base interactions energy: -636.534 where: short stacking energy: -262.825 Base-Backbone interact. energy: -1.059 local terms energy: -278.675844 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -63.432 flat angles C4'-P-C4' energy: -58.229 flat angles P-C4'-P energy: -38.602 tors. eta vs tors. theta energy: -75.355 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -760.235982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.235982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.209805 (E_RNA) where: Base-Base interactions energy: -498.333 where: short stacking energy: -201.565 Base-Backbone interact. energy: -1.729 local terms energy: -261.148477 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -59.263 flat angles C4'-P-C4' energy: -64.202 flat angles P-C4'-P energy: -39.591 tors. eta vs tors. theta energy: -52.123 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: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -744.630854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.630854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.263975 (E_RNA) where: Base-Base interactions energy: -512.979 where: short stacking energy: -210.920 Base-Backbone interact. energy: -0.791 local terms energy: -236.494488 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -62.788 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -59.855 Dist. restrs. and SS energy: 5.633 (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: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1178.183692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.183692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.193407 (E_RNA) where: Base-Base interactions energy: -810.520 where: short stacking energy: -345.531 Base-Backbone interact. energy: -0.311 local terms energy: -374.362758 where: bonds (distance) C4'-P energy: -66.713 bonds (distance) P-C4' energy: -64.638 flat angles C4'-P-C4' energy: -83.041 flat angles P-C4'-P energy: -57.020 tors. eta vs tors. theta energy: -102.951 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: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1089.266797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.266797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.129080 (E_RNA) where: Base-Base interactions energy: -754.768 where: short stacking energy: -316.389 Base-Backbone interact. energy: 0.232 local terms energy: -340.593231 where: bonds (distance) C4'-P energy: -57.609 bonds (distance) P-C4' energy: -64.536 flat angles C4'-P-C4' energy: -71.657 flat angles P-C4'-P energy: -51.655 tors. eta vs tors. theta energy: -95.136 Dist. restrs. and SS energy: 5.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1061.138254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.138254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.618656 (E_RNA) where: Base-Base interactions energy: -731.555 where: short stacking energy: -319.479 Base-Backbone interact. energy: -0.345 local terms energy: -331.718159 where: bonds (distance) C4'-P energy: -49.831 bonds (distance) P-C4' energy: -65.318 flat angles C4'-P-C4' energy: -73.237 flat angles P-C4'-P energy: -45.395 tors. eta vs tors. theta energy: -97.937 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: 4, replica: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1019.081524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.081524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.188193 (E_RNA) where: Base-Base interactions energy: -678.875 where: short stacking energy: -289.550 Base-Backbone interact. energy: -0.892 local terms energy: -341.421712 where: bonds (distance) C4'-P energy: -68.602 bonds (distance) P-C4' energy: -67.011 flat angles C4'-P-C4' energy: -70.513 flat angles P-C4'-P energy: -44.745 tors. eta vs tors. theta energy: -90.551 Dist. restrs. and SS energy: 2.107 (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: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -953.663661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.663661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.483566 (E_RNA) where: Base-Base interactions energy: -644.753 where: short stacking energy: -272.837 Base-Backbone interact. energy: -0.356 local terms energy: -313.375076 where: bonds (distance) C4'-P energy: -57.762 bonds (distance) P-C4' energy: -57.629 flat angles C4'-P-C4' energy: -74.155 flat angles P-C4'-P energy: -46.863 tors. eta vs tors. theta energy: -76.966 Dist. restrs. and SS energy: 4.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -980.895276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.895276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.679074 (E_RNA) where: Base-Base interactions energy: -673.279 where: short stacking energy: -294.191 Base-Backbone interact. energy: -0.859 local terms energy: -312.541733 where: bonds (distance) C4'-P energy: -56.123 bonds (distance) P-C4' energy: -57.572 flat angles C4'-P-C4' energy: -64.716 flat angles P-C4'-P energy: -42.264 tors. eta vs tors. theta energy: -91.867 Dist. restrs. and SS energy: 5.784 (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: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -898.191478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.191478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.592543 (E_RNA) where: Base-Base interactions energy: -634.541 where: short stacking energy: -260.677 Base-Backbone interact. energy: -0.500 local terms energy: -265.551870 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -52.866 flat angles C4'-P-C4' energy: -61.547 flat angles P-C4'-P energy: -39.120 tors. eta vs tors. theta energy: -65.083 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: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -876.097791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.097791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.331001 (E_RNA) where: Base-Base interactions energy: -634.407 where: short stacking energy: -252.157 Base-Backbone interact. energy: 1.492 local terms energy: -245.416105 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -49.262 flat angles C4'-P-C4' energy: -54.114 flat angles P-C4'-P energy: -40.450 tors. eta vs tors. theta energy: -65.129 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -782.182621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.182621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.266550 (E_RNA) where: Base-Base interactions energy: -534.166 where: short stacking energy: -228.630 Base-Backbone interact. energy: -0.760 local terms energy: -249.341051 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -59.910 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -72.339 Dist. restrs. and SS energy: 2.084 (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: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -744.228899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.228899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.557195 (E_RNA) where: Base-Base interactions energy: -500.579 where: short stacking energy: -203.618 Base-Backbone interact. energy: -1.020 local terms energy: -244.957884 where: bonds (distance) C4'-P energy: -34.065 bonds (distance) P-C4' energy: -63.324 flat angles C4'-P-C4' energy: -59.021 flat angles P-C4'-P energy: -38.261 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 2.328 (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: 228 Temperature: 0.900000 Total energy: -1154.008119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.008119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.754851 (E_RNA) where: Base-Base interactions energy: -814.042 where: short stacking energy: -337.582 Base-Backbone interact. energy: 0.519 local terms energy: -346.231489 where: bonds (distance) C4'-P energy: -59.363 bonds (distance) P-C4' energy: -67.086 flat angles C4'-P-C4' energy: -73.858 flat angles P-C4'-P energy: -52.035 tors. eta vs tors. theta energy: -93.889 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: 2, replica: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1090.413943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.413943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.747635 (E_RNA) where: Base-Base interactions energy: -745.180 where: short stacking energy: -300.811 Base-Backbone interact. energy: -0.450 local terms energy: -351.117934 where: bonds (distance) C4'-P energy: -65.058 bonds (distance) P-C4' energy: -64.373 flat angles C4'-P-C4' energy: -74.154 flat angles P-C4'-P energy: -58.179 tors. eta vs tors. theta energy: -89.353 Dist. restrs. and SS energy: 6.334 (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: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1066.967440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.967440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.022258 (E_RNA) where: Base-Base interactions energy: -730.093 where: short stacking energy: -315.419 Base-Backbone interact. energy: -1.535 local terms energy: -337.394572 where: bonds (distance) C4'-P energy: -62.163 bonds (distance) P-C4' energy: -66.119 flat angles C4'-P-C4' energy: -67.031 flat angles P-C4'-P energy: -42.296 tors. eta vs tors. theta energy: -99.786 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: 4, replica: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1022.432760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.432760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.118539 (E_RNA) where: Base-Base interactions energy: -702.794 where: short stacking energy: -302.006 Base-Backbone interact. energy: 1.143 local terms energy: -322.468319 where: bonds (distance) C4'-P energy: -55.111 bonds (distance) P-C4' energy: -60.467 flat angles C4'-P-C4' energy: -69.014 flat angles P-C4'-P energy: -47.173 tors. eta vs tors. theta energy: -90.703 Dist. restrs. and SS energy: 1.686 (S_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: 228 Temperature: 1.100000 Total energy: -1012.350556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.350556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.089342 (E_RNA) where: Base-Base interactions energy: -692.278 where: short stacking energy: -316.929 Base-Backbone interact. energy: -0.044 local terms energy: -325.766844 where: bonds (distance) C4'-P energy: -58.050 bonds (distance) P-C4' energy: -61.235 flat angles C4'-P-C4' energy: -69.632 flat angles P-C4'-P energy: -42.507 tors. eta vs tors. theta energy: -94.342 Dist. restrs. and SS energy: 5.739 (S_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: 228 Temperature: 1.150000 Total energy: -924.872707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.872707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.968958 (E_RNA) where: Base-Base interactions energy: -646.667 where: short stacking energy: -266.722 Base-Backbone interact. energy: -1.219 local terms energy: -283.082676 where: bonds (distance) C4'-P energy: -48.410 bonds (distance) P-C4' energy: -48.496 flat angles C4'-P-C4' energy: -71.487 flat angles P-C4'-P energy: -46.707 tors. eta vs tors. theta energy: -67.983 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: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -922.905527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.905527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.596353 (E_RNA) where: Base-Base interactions energy: -649.883 where: short stacking energy: -257.956 Base-Backbone interact. energy: 1.120 local terms energy: -276.832843 where: bonds (distance) C4'-P energy: -55.349 bonds (distance) P-C4' energy: -47.517 flat angles C4'-P-C4' energy: -67.864 flat angles P-C4'-P energy: -33.395 tors. eta vs tors. theta energy: -72.708 Dist. restrs. and SS energy: 2.691 (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: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -871.835003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.835003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.925263 (E_RNA) where: Base-Base interactions energy: -591.138 where: short stacking energy: -243.359 Base-Backbone interact. energy: -0.024 local terms energy: -282.762950 where: bonds (distance) C4'-P energy: -60.458 bonds (distance) P-C4' energy: -51.551 flat angles C4'-P-C4' energy: -62.379 flat angles P-C4'-P energy: -37.473 tors. eta vs tors. theta energy: -70.902 Dist. restrs. and SS energy: 2.090 (S_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: -735.244851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.244851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.750862 (E_RNA) where: Base-Base interactions energy: -495.890 where: short stacking energy: -208.080 Base-Backbone interact. energy: 0.434 local terms energy: -245.294967 where: bonds (distance) C4'-P energy: -50.990 bonds (distance) P-C4' energy: -63.095 flat angles C4'-P-C4' energy: -46.278 flat angles P-C4'-P energy: -38.067 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 5.506 (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: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -715.901509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.901509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.789406 (E_RNA) where: Base-Base interactions energy: -482.010 where: short stacking energy: -203.128 Base-Backbone interact. energy: -0.270 local terms energy: -236.510140 where: bonds (distance) C4'-P energy: -46.633 bonds (distance) P-C4' energy: -54.686 flat angles C4'-P-C4' energy: -46.857 flat angles P-C4'-P energy: -39.486 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. 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: -1140.342469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.342469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.209050 (E_RNA) where: Base-Base interactions energy: -784.709 where: short stacking energy: -342.105 Base-Backbone interact. energy: -0.834 local terms energy: -361.665449 where: bonds (distance) C4'-P energy: -58.841 bonds (distance) P-C4' energy: -72.710 flat angles C4'-P-C4' energy: -74.614 flat angles P-C4'-P energy: -51.995 tors. eta vs tors. theta energy: -103.505 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: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1095.365056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.365056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.080508 (E_RNA) where: Base-Base interactions energy: -755.962 where: short stacking energy: -320.250 Base-Backbone interact. energy: -1.147 local terms energy: -339.970924 where: bonds (distance) C4'-P energy: -55.941 bonds (distance) P-C4' energy: -68.604 flat angles C4'-P-C4' energy: -71.237 flat angles P-C4'-P energy: -46.580 tors. eta vs tors. theta energy: -97.609 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: 3, replica: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1098.147760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.147760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.844198 (E_RNA) where: Base-Base interactions energy: -767.975 where: short stacking energy: -313.223 Base-Backbone interact. energy: -2.065 local terms energy: -334.804606 where: bonds (distance) C4'-P energy: -68.086 bonds (distance) P-C4' energy: -64.441 flat angles C4'-P-C4' energy: -71.826 flat angles P-C4'-P energy: -50.621 tors. eta vs tors. theta energy: -79.830 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: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -990.647399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.647399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.890879 (E_RNA) where: Base-Base interactions energy: -686.393 where: short stacking energy: -299.995 Base-Backbone interact. energy: 0.109 local terms energy: -305.607129 where: bonds (distance) C4'-P energy: -62.693 bonds (distance) P-C4' energy: -51.477 flat angles C4'-P-C4' energy: -70.193 flat angles P-C4'-P energy: -38.969 tors. eta vs tors. theta energy: -82.275 Dist. restrs. and SS energy: 1.243 (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: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -962.803061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.803061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.923945 (E_RNA) where: Base-Base interactions energy: -672.570 where: short stacking energy: -281.557 Base-Backbone interact. energy: -0.885 local terms energy: -296.469716 where: bonds (distance) C4'-P energy: -50.176 bonds (distance) P-C4' energy: -50.402 flat angles C4'-P-C4' energy: -63.669 flat angles P-C4'-P energy: -51.777 tors. eta vs tors. theta energy: -80.446 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: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -960.447307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.447307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.050688 (E_RNA) where: Base-Base interactions energy: -656.754 where: short stacking energy: -271.886 Base-Backbone interact. energy: 1.667 local terms energy: -307.963254 where: bonds (distance) C4'-P energy: -57.630 bonds (distance) P-C4' energy: -53.065 flat angles C4'-P-C4' energy: -67.981 flat angles P-C4'-P energy: -43.787 tors. eta vs tors. theta energy: -85.501 Dist. restrs. and SS energy: 2.603 (S_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: 229 Temperature: 1.200000 Total energy: -877.076058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.076058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.397006 (E_RNA) where: Base-Base interactions energy: -611.334 where: short stacking energy: -257.995 Base-Backbone interact. energy: -0.303 local terms energy: -270.759653 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -51.052 flat angles C4'-P-C4' energy: -66.827 flat angles P-C4'-P energy: -36.009 tors. eta vs tors. theta energy: -69.802 Dist. restrs. and SS energy: 5.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -865.546515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.546515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.429765 (E_RNA) where: Base-Base interactions energy: -591.186 where: short stacking energy: -244.850 Base-Backbone interact. energy: -0.148 local terms energy: -276.095515 where: bonds (distance) C4'-P energy: -49.435 bonds (distance) P-C4' energy: -69.710 flat angles C4'-P-C4' energy: -53.229 flat angles P-C4'-P energy: -38.568 tors. eta vs tors. theta energy: -65.153 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: 229 Temperature: 1.300000 Total energy: -815.324350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.324350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.097664 (E_RNA) where: Base-Base interactions energy: -555.452 where: short stacking energy: -244.147 Base-Backbone interact. energy: -1.184 local terms energy: -259.462080 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -65.457 flat angles P-C4'-P energy: -38.524 tors. eta vs tors. theta energy: -65.607 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: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -719.497360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.497360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.029462 (E_RNA) where: Base-Base interactions energy: -493.268 where: short stacking energy: -204.776 Base-Backbone interact. energy: -0.949 local terms energy: -226.812911 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -50.144 flat angles C4'-P-C4' energy: -57.777 flat angles P-C4'-P energy: -35.103 tors. eta vs tors. theta energy: -42.794 Dist. restrs. and SS energy: 1.532 (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: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1129.228655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.228655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.042916 (E_RNA) where: Base-Base interactions energy: -776.675 where: short stacking energy: -328.023 Base-Backbone interact. energy: -0.396 local terms energy: -353.971293 where: bonds (distance) C4'-P energy: -64.552 bonds (distance) P-C4' energy: -62.773 flat angles C4'-P-C4' energy: -77.459 flat angles P-C4'-P energy: -50.278 tors. eta vs tors. theta energy: -98.909 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: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1136.380061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.380061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.835140 (E_RNA) where: Base-Base interactions energy: -773.203 where: short stacking energy: -330.449 Base-Backbone interact. energy: -1.592 local terms energy: -367.040421 where: bonds (distance) C4'-P energy: -67.666 bonds (distance) P-C4' energy: -63.694 flat angles C4'-P-C4' energy: -78.568 flat angles P-C4'-P energy: -51.513 tors. eta vs tors. theta energy: -105.599 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: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1076.994539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.994539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.878560 (E_RNA) where: Base-Base interactions energy: -751.699 where: short stacking energy: -297.710 Base-Backbone interact. energy: -1.611 local terms energy: -330.568697 where: bonds (distance) C4'-P energy: -66.830 bonds (distance) P-C4' energy: -59.341 flat angles C4'-P-C4' energy: -75.621 flat angles P-C4'-P energy: -51.491 tors. eta vs tors. theta energy: -77.285 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: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1002.688546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.688546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.955947 (E_RNA) where: Base-Base interactions energy: -687.789 where: short stacking energy: -283.874 Base-Backbone interact. energy: -0.487 local terms energy: -315.680044 where: bonds (distance) C4'-P energy: -63.305 bonds (distance) P-C4' energy: -62.548 flat angles C4'-P-C4' energy: -65.558 flat angles P-C4'-P energy: -38.426 tors. eta vs tors. theta energy: -85.842 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: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -983.210066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.210066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.981043 (E_RNA) where: Base-Base interactions energy: -687.606 where: short stacking energy: -295.511 Base-Backbone interact. energy: -1.948 local terms energy: -296.427933 where: bonds (distance) C4'-P energy: -56.786 bonds (distance) P-C4' energy: -58.757 flat angles C4'-P-C4' energy: -57.433 flat angles P-C4'-P energy: -39.587 tors. eta vs tors. theta energy: -83.865 Dist. restrs. and SS energy: 2.771 (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: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -938.982507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.982507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.176023 (E_RNA) where: Base-Base interactions energy: -657.656 where: short stacking energy: -276.828 Base-Backbone interact. energy: -0.580 local terms energy: -286.939235 where: bonds (distance) C4'-P energy: -55.808 bonds (distance) P-C4' energy: -47.885 flat angles C4'-P-C4' energy: -60.142 flat angles P-C4'-P energy: -37.587 tors. eta vs tors. theta energy: -85.518 Dist. restrs. and SS energy: 6.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -882.128119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.128119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.593685 (E_RNA) where: Base-Base interactions energy: -597.615 where: short stacking energy: -248.864 Base-Backbone interact. energy: 1.903 local terms energy: -287.881620 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -58.564 flat angles C4'-P-C4' energy: -69.720 flat angles P-C4'-P energy: -43.931 tors. eta vs tors. theta energy: -68.679 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: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -853.580908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.580908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.989501 (E_RNA) where: Base-Base interactions energy: -600.350 where: short stacking energy: -239.942 Base-Backbone interact. energy: -0.149 local terms energy: -257.490644 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -51.285 flat angles C4'-P-C4' energy: -53.755 flat angles P-C4'-P energy: -46.454 tors. eta vs tors. theta energy: -65.248 Dist. restrs. and SS energy: 4.409 (S_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: 230 Temperature: 1.300000 Total energy: -797.449076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.449076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.861572 (E_RNA) where: Base-Base interactions energy: -543.876 where: short stacking energy: -227.365 Base-Backbone interact. energy: -1.070 local terms energy: -252.915596 where: bonds (distance) C4'-P energy: -53.835 bonds (distance) P-C4' energy: -57.242 flat angles C4'-P-C4' energy: -62.142 flat angles P-C4'-P energy: -34.846 tors. eta vs tors. theta energy: -44.851 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -718.799658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.799658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.759354 (E_RNA) where: Base-Base interactions energy: -494.682 where: short stacking energy: -202.753 Base-Backbone interact. energy: 0.091 local terms energy: -227.169064 where: bonds (distance) C4'-P energy: -50.471 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -49.279 flat angles P-C4'-P energy: -44.400 tors. eta vs tors. theta energy: -41.177 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1146.904274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.904274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.132124 (E_RNA) where: Base-Base interactions energy: -805.111 where: short stacking energy: -347.445 Base-Backbone interact. energy: 0.334 local terms energy: -344.355816 where: bonds (distance) C4'-P energy: -56.846 bonds (distance) P-C4' energy: -62.239 flat angles C4'-P-C4' energy: -78.746 flat angles P-C4'-P energy: -45.475 tors. eta vs tors. theta energy: -101.050 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: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1123.579916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.579916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.757469 (E_RNA) where: Base-Base interactions energy: -773.638 where: short stacking energy: -330.720 Base-Backbone interact. energy: -0.859 local terms energy: -354.260867 where: bonds (distance) C4'-P energy: -60.625 bonds (distance) P-C4' energy: -69.556 flat angles C4'-P-C4' energy: -71.029 flat angles P-C4'-P energy: -50.093 tors. eta vs tors. theta energy: -102.958 Dist. restrs. and SS energy: 5.178 (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: 231 Temperature: 1.000000 Total energy: -1054.939463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.939463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.331997 (E_RNA) where: Base-Base interactions energy: -740.680 where: short stacking energy: -297.517 Base-Backbone interact. energy: -1.353 local terms energy: -319.298730 where: bonds (distance) C4'-P energy: -58.971 bonds (distance) P-C4' energy: -69.438 flat angles C4'-P-C4' energy: -65.448 flat angles P-C4'-P energy: -40.661 tors. eta vs tors. theta energy: -84.782 Dist. restrs. and SS energy: 6.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -988.088700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.088700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.597528 (E_RNA) where: Base-Base interactions energy: -669.447 where: short stacking energy: -291.849 Base-Backbone interact. energy: 2.850 local terms energy: -323.000583 where: bonds (distance) C4'-P energy: -60.879 bonds (distance) P-C4' energy: -61.560 flat angles C4'-P-C4' energy: -62.957 flat angles P-C4'-P energy: -53.656 tors. eta vs tors. theta energy: -83.949 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: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -999.989658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.989658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.159513 (E_RNA) where: Base-Base interactions energy: -684.834 where: short stacking energy: -287.841 Base-Backbone interact. energy: -0.325 local terms energy: -317.000538 where: bonds (distance) C4'-P energy: -55.532 bonds (distance) P-C4' energy: -60.613 flat angles C4'-P-C4' energy: -61.626 flat angles P-C4'-P energy: -48.527 tors. eta vs tors. theta energy: -90.702 Dist. restrs. and SS energy: 2.170 (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: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -907.361310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.361310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.218749 (E_RNA) where: Base-Base interactions energy: -617.174 where: short stacking energy: -261.570 Base-Backbone interact. energy: -0.892 local terms energy: -291.152870 where: bonds (distance) C4'-P energy: -64.685 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -57.426 flat angles P-C4'-P energy: -40.202 tors. eta vs tors. theta energy: -81.974 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: 7, replica: 6 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -895.054345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.054345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.634977 (E_RNA) where: Base-Base interactions energy: -612.755 where: short stacking energy: -252.633 Base-Backbone interact. energy: -0.571 local terms energy: -287.309304 where: bonds (distance) C4'-P energy: -55.017 bonds (distance) P-C4' energy: -64.505 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -48.266 tors. eta vs tors. theta energy: -71.194 Dist. restrs. and SS energy: 5.581 (S_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: -864.988076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.988076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.482429 (E_RNA) where: Base-Base interactions energy: -595.890 where: short stacking energy: -255.304 Base-Backbone interact. energy: -1.941 local terms energy: -271.651726 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -58.485 flat angles C4'-P-C4' energy: -63.824 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -73.098 Dist. restrs. and SS energy: 4.494 (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: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -767.441884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.441884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.302516 (E_RNA) where: Base-Base interactions energy: -527.591 where: short stacking energy: -204.706 Base-Backbone interact. energy: -1.800 local terms energy: -238.911827 where: bonds (distance) C4'-P energy: -48.112 bonds (distance) P-C4' energy: -54.071 flat angles C4'-P-C4' energy: -55.119 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -45.442 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -711.245415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.245415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.507777 (E_RNA) where: Base-Base interactions energy: -485.190 where: short stacking energy: -199.009 Base-Backbone interact. energy: -1.540 local terms energy: -234.777337 where: bonds (distance) C4'-P energy: -53.824 bonds (distance) P-C4' energy: -49.537 flat angles C4'-P-C4' energy: -54.003 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -42.012 Dist. restrs. and SS energy: 10.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1145.761266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.761266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.486108 (E_RNA) where: Base-Base interactions energy: -792.717 where: short stacking energy: -342.225 Base-Backbone interact. energy: -1.521 local terms energy: -353.248486 where: bonds (distance) C4'-P energy: -62.486 bonds (distance) P-C4' energy: -70.612 flat angles C4'-P-C4' energy: -70.595 flat angles P-C4'-P energy: -52.245 tors. eta vs tors. theta energy: -97.310 Dist. restrs. and SS energy: 1.725 (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: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1140.242943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.242943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.869964 (E_RNA) where: Base-Base interactions energy: -780.862 where: short stacking energy: -327.388 Base-Backbone interact. energy: 0.634 local terms energy: -365.642080 where: bonds (distance) C4'-P energy: -69.685 bonds (distance) P-C4' energy: -59.264 flat angles C4'-P-C4' energy: -75.033 flat angles P-C4'-P energy: -59.654 tors. eta vs tors. theta energy: -102.006 Dist. restrs. and SS energy: 5.627 (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: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1067.136043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.136043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.351996 (E_RNA) where: Base-Base interactions energy: -743.764 where: short stacking energy: -297.469 Base-Backbone interact. energy: -0.146 local terms energy: -329.442123 where: bonds (distance) C4'-P energy: -55.524 bonds (distance) P-C4' energy: -70.632 flat angles C4'-P-C4' energy: -69.079 flat angles P-C4'-P energy: -47.589 tors. eta vs tors. theta energy: -86.618 Dist. restrs. and SS energy: 6.216 (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: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -978.428235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.428235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.565149 (E_RNA) where: Base-Base interactions energy: -662.855 where: short stacking energy: -294.562 Base-Backbone interact. energy: -1.366 local terms energy: -316.345095 where: bonds (distance) C4'-P energy: -57.737 bonds (distance) P-C4' energy: -53.637 flat angles C4'-P-C4' energy: -70.123 flat angles P-C4'-P energy: -44.405 tors. eta vs tors. theta energy: -90.443 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: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1000.933640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.933640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.789634 (E_RNA) where: Base-Base interactions energy: -688.595 where: short stacking energy: -288.383 Base-Backbone interact. energy: -1.497 local terms energy: -312.698060 where: bonds (distance) C4'-P energy: -60.963 bonds (distance) P-C4' energy: -66.767 flat angles C4'-P-C4' energy: -59.736 flat angles P-C4'-P energy: -39.223 tors. eta vs tors. theta energy: -86.010 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: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -935.362388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.362388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.292273 (E_RNA) where: Base-Base interactions energy: -632.956 where: short stacking energy: -263.756 Base-Backbone interact. energy: -0.315 local terms energy: -304.021640 where: bonds (distance) C4'-P energy: -51.965 bonds (distance) P-C4' energy: -62.265 flat angles C4'-P-C4' energy: -71.635 flat angles P-C4'-P energy: -49.846 tors. eta vs tors. theta energy: -68.310 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: 7, replica: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -934.959398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.959398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.235647 (E_RNA) where: Base-Base interactions energy: -658.387 where: short stacking energy: -274.305 Base-Backbone interact. energy: 2.427 local terms energy: -286.275100 where: bonds (distance) C4'-P energy: -59.024 bonds (distance) P-C4' energy: -44.291 flat angles C4'-P-C4' energy: -71.693 flat angles P-C4'-P energy: -39.609 tors. eta vs tors. theta energy: -71.658 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: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -901.801888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.801888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.276980 (E_RNA) where: Base-Base interactions energy: -620.252 where: short stacking energy: -252.838 Base-Backbone interact. energy: 1.860 local terms energy: -289.884369 where: bonds (distance) C4'-P energy: -61.668 bonds (distance) P-C4' energy: -64.744 flat angles C4'-P-C4' energy: -58.393 flat angles P-C4'-P energy: -38.026 tors. eta vs tors. theta energy: -67.053 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: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -746.301891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.301891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.912184 (E_RNA) where: Base-Base interactions energy: -507.140 where: short stacking energy: -213.509 Base-Backbone interact. energy: -1.178 local terms energy: -244.594636 where: bonds (distance) C4'-P energy: -43.452 bonds (distance) P-C4' energy: -54.199 flat angles C4'-P-C4' energy: -63.272 flat angles P-C4'-P energy: -42.212 tors. eta vs tors. theta energy: -41.460 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: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -777.643537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.643537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.737392 (E_RNA) where: Base-Base interactions energy: -530.539 where: short stacking energy: -231.621 Base-Backbone interact. energy: -1.007 local terms energy: -250.190722 where: bonds (distance) C4'-P energy: -44.400 bonds (distance) P-C4' energy: -50.764 flat angles C4'-P-C4' energy: -55.837 flat angles P-C4'-P energy: -39.662 tors. eta vs tors. theta energy: -59.528 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: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1142.618168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.618168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.284407 (E_RNA) where: Base-Base interactions energy: -811.266 where: short stacking energy: -335.636 Base-Backbone interact. energy: 0.378 local terms energy: -333.396828 where: bonds (distance) C4'-P energy: -53.299 bonds (distance) P-C4' energy: -70.600 flat angles C4'-P-C4' energy: -70.448 flat angles P-C4'-P energy: -42.383 tors. eta vs tors. theta energy: -96.667 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: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1149.915224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.915224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.402264 (E_RNA) where: Base-Base interactions energy: -785.052 where: short stacking energy: -338.466 Base-Backbone interact. energy: -1.133 local terms energy: -370.217203 where: bonds (distance) C4'-P energy: -67.588 bonds (distance) P-C4' energy: -67.712 flat angles C4'-P-C4' energy: -79.529 flat angles P-C4'-P energy: -45.956 tors. eta vs tors. theta energy: -109.433 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: 3, replica: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1072.137286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.137286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.235841 (E_RNA) where: Base-Base interactions energy: -761.023 where: short stacking energy: -311.398 Base-Backbone interact. energy: -0.719 local terms energy: -315.493634 where: bonds (distance) C4'-P energy: -56.845 bonds (distance) P-C4' energy: -56.958 flat angles C4'-P-C4' energy: -65.510 flat angles P-C4'-P energy: -48.162 tors. eta vs tors. theta energy: -88.019 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: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1029.280562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.280562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.983315 (E_RNA) where: Base-Base interactions energy: -704.138 where: short stacking energy: -285.885 Base-Backbone interact. energy: -0.667 local terms energy: -326.179046 where: bonds (distance) C4'-P energy: -57.489 bonds (distance) P-C4' energy: -69.639 flat angles C4'-P-C4' energy: -67.619 flat angles P-C4'-P energy: -45.940 tors. eta vs tors. theta energy: -85.493 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. 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: -973.689543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.689543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.072365 (E_RNA) where: Base-Base interactions energy: -659.249 where: short stacking energy: -281.405 Base-Backbone interact. energy: -0.728 local terms energy: -316.095024 where: bonds (distance) C4'-P energy: -62.765 bonds (distance) P-C4' energy: -63.217 flat angles C4'-P-C4' energy: -53.340 flat angles P-C4'-P energy: -52.075 tors. eta vs tors. theta energy: -84.698 Dist. restrs. and SS energy: 2.383 (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: 233 Temperature: 1.150000 Total energy: -953.116198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.116198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.189115 (E_RNA) where: Base-Base interactions energy: -657.118 where: short stacking energy: -285.713 Base-Backbone interact. energy: 0.378 local terms energy: -303.448715 where: bonds (distance) C4'-P energy: -52.126 bonds (distance) P-C4' energy: -56.136 flat angles C4'-P-C4' energy: -70.926 flat angles P-C4'-P energy: -45.713 tors. eta vs tors. theta energy: -78.548 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: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -867.777483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.777483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.706905 (E_RNA) where: Base-Base interactions energy: -597.237 where: short stacking energy: -236.134 Base-Backbone interact. energy: -1.940 local terms energy: -270.530073 where: bonds (distance) C4'-P energy: -52.711 bonds (distance) P-C4' energy: -53.455 flat angles C4'-P-C4' energy: -63.040 flat angles P-C4'-P energy: -38.013 tors. eta vs tors. theta energy: -63.310 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: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -855.054059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.054059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.575961 (E_RNA) where: Base-Base interactions energy: -609.766 where: short stacking energy: -253.354 Base-Backbone interact. energy: 3.372 local terms energy: -254.182360 where: bonds (distance) C4'-P energy: -46.537 bonds (distance) P-C4' energy: -48.074 flat angles C4'-P-C4' energy: -62.891 flat angles P-C4'-P energy: -40.044 tors. eta vs tors. theta energy: -56.637 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: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -782.419530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.419530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.387872 (E_RNA) where: Base-Base interactions energy: -527.226 where: short stacking energy: -220.804 Base-Backbone interact. energy: 1.786 local terms energy: -258.947009 where: bonds (distance) C4'-P energy: -58.784 bonds (distance) P-C4' energy: -52.748 flat angles C4'-P-C4' energy: -58.245 flat angles P-C4'-P energy: -36.131 tors. eta vs tors. theta energy: -53.038 Dist. restrs. and SS energy: 1.968 (S_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: 233 Temperature: 1.350000 Total energy: -750.765826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.765826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.333143 (E_RNA) where: Base-Base interactions energy: -510.444 where: short stacking energy: -193.070 Base-Backbone interact. energy: -1.319 local terms energy: -240.569998 where: bonds (distance) C4'-P energy: -57.327 bonds (distance) P-C4' energy: -54.903 flat angles C4'-P-C4' energy: -57.097 flat angles P-C4'-P energy: -35.727 tors. eta vs tors. theta energy: -35.515 Dist. restrs. and SS energy: 1.567 (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: 234 Temperature: 0.900000 Total energy: -1157.031604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.031604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.682540 (E_RNA) where: Base-Base interactions energy: -803.297 where: short stacking energy: -335.573 Base-Backbone interact. energy: -0.227 local terms energy: -359.158625 where: bonds (distance) C4'-P energy: -68.763 bonds (distance) P-C4' energy: -65.231 flat angles C4'-P-C4' energy: -75.524 flat angles P-C4'-P energy: -43.937 tors. eta vs tors. theta energy: -105.702 Dist. restrs. and SS energy: 5.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1124.218427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.218427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.013372 (E_RNA) where: Base-Base interactions energy: -788.299 where: short stacking energy: -322.758 Base-Backbone interact. energy: -1.489 local terms energy: -336.226118 where: bonds (distance) C4'-P energy: -67.048 bonds (distance) P-C4' energy: -68.866 flat angles C4'-P-C4' energy: -71.639 flat angles P-C4'-P energy: -41.915 tors. eta vs tors. theta energy: -86.758 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: 3, replica: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1053.462803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.462803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.861814 (E_RNA) where: Base-Base interactions energy: -729.049 where: short stacking energy: -290.754 Base-Backbone interact. energy: -0.007 local terms energy: -330.805155 where: bonds (distance) C4'-P energy: -61.493 bonds (distance) P-C4' energy: -50.821 flat angles C4'-P-C4' energy: -76.132 flat angles P-C4'-P energy: -54.336 tors. eta vs tors. theta energy: -88.024 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: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1028.913230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.913230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.845155 (E_RNA) where: Base-Base interactions energy: -719.596 where: short stacking energy: -298.881 Base-Backbone interact. energy: -1.076 local terms energy: -310.172347 where: bonds (distance) C4'-P energy: -56.856 bonds (distance) P-C4' energy: -54.733 flat angles C4'-P-C4' energy: -66.627 flat angles P-C4'-P energy: -40.366 tors. eta vs tors. theta energy: -91.590 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: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -974.052311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.052311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.087451 (E_RNA) where: Base-Base interactions energy: -668.014 where: short stacking energy: -272.172 Base-Backbone interact. energy: -1.495 local terms energy: -310.578452 where: bonds (distance) C4'-P energy: -57.068 bonds (distance) P-C4' energy: -56.292 flat angles C4'-P-C4' energy: -66.885 flat angles P-C4'-P energy: -46.080 tors. eta vs tors. theta energy: -84.254 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: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -912.756953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.756953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.402475 (E_RNA) where: Base-Base interactions energy: -626.079 where: short stacking energy: -248.648 Base-Backbone interact. energy: -0.306 local terms energy: -288.018311 where: bonds (distance) C4'-P energy: -56.684 bonds (distance) P-C4' energy: -63.175 flat angles C4'-P-C4' energy: -55.805 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -76.641 Dist. restrs. and SS energy: 1.646 (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: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -874.499121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.499121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.700912 (E_RNA) where: Base-Base interactions energy: -591.201 where: short stacking energy: -261.768 Base-Backbone interact. energy: -0.479 local terms energy: -287.020895 where: bonds (distance) C4'-P energy: -64.164 bonds (distance) P-C4' energy: -52.333 flat angles C4'-P-C4' energy: -60.911 flat angles P-C4'-P energy: -41.751 tors. eta vs tors. theta energy: -67.862 Dist. restrs. and SS energy: 4.202 (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: 234 Temperature: 1.250000 Total energy: -830.467059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.467059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.447170 (E_RNA) where: Base-Base interactions energy: -581.296 where: short stacking energy: -230.015 Base-Backbone interact. energy: 0.281 local terms energy: -253.432769 where: bonds (distance) C4'-P energy: -56.385 bonds (distance) P-C4' energy: -47.684 flat angles C4'-P-C4' energy: -57.269 flat angles P-C4'-P energy: -38.580 tors. eta vs tors. theta energy: -53.515 Dist. restrs. and SS energy: 3.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -739.456353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.456353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.260534 (E_RNA) where: Base-Base interactions energy: -500.822 where: short stacking energy: -206.806 Base-Backbone interact. energy: -0.210 local terms energy: -243.228697 where: bonds (distance) C4'-P energy: -49.806 bonds (distance) P-C4' energy: -52.171 flat angles C4'-P-C4' energy: -57.924 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 4.804 (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: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -738.663251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.663251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.013422 (E_RNA) where: Base-Base interactions energy: -496.769 where: short stacking energy: -194.505 Base-Backbone interact. energy: -0.499 local terms energy: -244.745641 where: bonds (distance) C4'-P energy: -61.305 bonds (distance) P-C4' energy: -52.453 flat angles C4'-P-C4' energy: -53.599 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -49.539 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: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1166.304495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.304495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.932669 (E_RNA) where: Base-Base interactions energy: -808.154 where: short stacking energy: -350.279 Base-Backbone interact. energy: -0.502 local terms energy: -364.276971 where: bonds (distance) C4'-P energy: -67.206 bonds (distance) P-C4' energy: -67.418 flat angles C4'-P-C4' energy: -75.506 flat angles P-C4'-P energy: -47.045 tors. eta vs tors. theta energy: -107.101 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: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1095.968034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.968034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.192969 (E_RNA) where: Base-Base interactions energy: -770.714 where: short stacking energy: -321.512 Base-Backbone interact. energy: 3.880 local terms energy: -336.358508 where: bonds (distance) C4'-P energy: -57.026 bonds (distance) P-C4' energy: -66.247 flat angles C4'-P-C4' energy: -70.537 flat angles P-C4'-P energy: -45.417 tors. eta vs tors. theta energy: -97.131 Dist. restrs. and SS energy: 7.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1078.443837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.443837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.419869 (E_RNA) where: Base-Base interactions energy: -736.222 where: short stacking energy: -313.506 Base-Backbone interact. energy: -0.998 local terms energy: -343.200001 where: bonds (distance) C4'-P energy: -59.541 bonds (distance) P-C4' energy: -66.962 flat angles C4'-P-C4' energy: -70.069 flat angles P-C4'-P energy: -49.106 tors. eta vs tors. theta energy: -97.521 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1036.198129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.198129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.882488 (E_RNA) where: Base-Base interactions energy: -714.638 where: short stacking energy: -298.201 Base-Backbone interact. energy: -0.994 local terms energy: -322.249919 where: bonds (distance) C4'-P energy: -55.933 bonds (distance) P-C4' energy: -56.837 flat angles C4'-P-C4' energy: -75.877 flat angles P-C4'-P energy: -42.726 tors. eta vs tors. theta energy: -90.878 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: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -964.334871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.334871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.164840 (E_RNA) where: Base-Base interactions energy: -666.870 where: short stacking energy: -285.243 Base-Backbone interact. energy: -1.170 local terms energy: -301.124621 where: bonds (distance) C4'-P energy: -55.403 bonds (distance) P-C4' energy: -64.115 flat angles C4'-P-C4' energy: -63.414 flat angles P-C4'-P energy: -39.811 tors. eta vs tors. theta energy: -78.381 Dist. restrs. and SS energy: 4.830 (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: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -946.055642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.055642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.685415 (E_RNA) where: Base-Base interactions energy: -655.631 where: short stacking energy: -260.585 Base-Backbone interact. energy: -0.379 local terms energy: -291.675592 where: bonds (distance) C4'-P energy: -59.525 bonds (distance) P-C4' energy: -50.499 flat angles C4'-P-C4' energy: -68.696 flat angles P-C4'-P energy: -36.030 tors. eta vs tors. theta energy: -76.926 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: 7, replica: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -912.225404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.225404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.483568 (E_RNA) where: Base-Base interactions energy: -632.805 where: short stacking energy: -258.285 Base-Backbone interact. energy: -0.946 local terms energy: -280.732122 where: bonds (distance) C4'-P energy: -51.964 bonds (distance) P-C4' energy: -63.380 flat angles C4'-P-C4' energy: -62.155 flat angles P-C4'-P energy: -40.758 tors. eta vs tors. theta energy: -62.476 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: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -785.684260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.684260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.578018 (E_RNA) where: Base-Base interactions energy: -518.735 where: short stacking energy: -220.364 Base-Backbone interact. energy: 0.188 local terms energy: -268.030275 where: bonds (distance) C4'-P energy: -60.079 bonds (distance) P-C4' energy: -59.375 flat angles C4'-P-C4' energy: -62.414 flat angles P-C4'-P energy: -36.862 tors. eta vs tors. theta energy: -49.301 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: 235 Temperature: 1.300000 Total energy: -833.356819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.356819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.645109 (E_RNA) where: Base-Base interactions energy: -573.022 where: short stacking energy: -233.680 Base-Backbone interact. energy: -0.374 local terms energy: -266.248560 where: bonds (distance) C4'-P energy: -56.429 bonds (distance) P-C4' energy: -52.488 flat angles C4'-P-C4' energy: -57.607 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -70.474 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: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -710.198821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.198821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.521184 (E_RNA) where: Base-Base interactions energy: -474.320 where: short stacking energy: -197.710 Base-Backbone interact. energy: -1.712 local terms energy: -240.488750 where: bonds (distance) C4'-P energy: -43.717 bonds (distance) P-C4' energy: -64.375 flat angles C4'-P-C4' energy: -53.474 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -50.478 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: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1161.498466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.498466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.936852 (E_RNA) where: Base-Base interactions energy: -800.675 where: short stacking energy: -335.897 Base-Backbone interact. energy: 1.777 local terms energy: -370.038804 where: bonds (distance) C4'-P energy: -64.393 bonds (distance) P-C4' energy: -68.714 flat angles C4'-P-C4' energy: -75.475 flat angles P-C4'-P energy: -52.945 tors. eta vs tors. theta energy: -108.512 Dist. restrs. and SS energy: 7.438 (S_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: -1097.028663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.028663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.401178 (E_RNA) where: Base-Base interactions energy: -754.164 where: short stacking energy: -315.866 Base-Backbone interact. energy: -3.266 local terms energy: -345.971817 where: bonds (distance) C4'-P energy: -60.137 bonds (distance) P-C4' energy: -62.397 flat angles C4'-P-C4' energy: -70.657 flat angles P-C4'-P energy: -53.649 tors. eta vs tors. theta energy: -99.132 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: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1079.088590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.088590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.693451 (E_RNA) where: Base-Base interactions energy: -740.269 where: short stacking energy: -302.955 Base-Backbone interact. energy: 2.283 local terms energy: -342.707701 where: bonds (distance) C4'-P energy: -63.165 bonds (distance) P-C4' energy: -61.536 flat angles C4'-P-C4' energy: -78.942 flat angles P-C4'-P energy: -48.479 tors. eta vs tors. theta energy: -90.586 Dist. restrs. and SS energy: 1.605 (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: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1058.242570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.242570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.185233 (E_RNA) where: Base-Base interactions energy: -734.349 where: short stacking energy: -312.176 Base-Backbone interact. energy: -1.189 local terms energy: -324.647200 where: bonds (distance) C4'-P energy: -70.010 bonds (distance) P-C4' energy: -50.527 flat angles C4'-P-C4' energy: -67.409 flat angles P-C4'-P energy: -46.504 tors. eta vs tors. theta energy: -90.198 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: 5, replica: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -957.586904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.586904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.700610 (E_RNA) where: Base-Base interactions energy: -677.772 where: short stacking energy: -262.148 Base-Backbone interact. energy: -1.582 local terms energy: -280.347251 where: bonds (distance) C4'-P energy: -54.858 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -69.960 flat angles P-C4'-P energy: -42.170 tors. eta vs tors. theta energy: -66.071 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -950.022937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.022937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.513214 (E_RNA) where: Base-Base interactions energy: -647.882 where: short stacking energy: -269.393 Base-Backbone interact. energy: -0.532 local terms energy: -307.099513 where: bonds (distance) C4'-P energy: -62.048 bonds (distance) P-C4' energy: -54.245 flat angles C4'-P-C4' energy: -60.546 flat angles P-C4'-P energy: -50.344 tors. eta vs tors. theta energy: -79.917 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: 7, replica: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -902.565277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.565277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.228334 (E_RNA) where: Base-Base interactions energy: -617.354 where: short stacking energy: -273.139 Base-Backbone interact. energy: -0.375 local terms energy: -291.499382 where: bonds (distance) C4'-P energy: -56.925 bonds (distance) P-C4' energy: -49.972 flat angles C4'-P-C4' energy: -68.643 flat angles P-C4'-P energy: -35.142 tors. eta vs tors. theta energy: -80.817 Dist. restrs. and SS energy: 6.663 (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: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -827.933994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.933994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.407714 (E_RNA) where: Base-Base interactions energy: -560.195 where: short stacking energy: -241.302 Base-Backbone interact. energy: 0.381 local terms energy: -268.594259 where: bonds (distance) C4'-P energy: -40.332 bonds (distance) P-C4' energy: -57.937 flat angles C4'-P-C4' energy: -56.647 flat angles P-C4'-P energy: -42.995 tors. eta vs tors. theta energy: -70.683 Dist. restrs. and SS energy: 0.474 (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: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -849.910562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.910562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.834199 (E_RNA) where: Base-Base interactions energy: -591.483 where: short stacking energy: -232.233 Base-Backbone interact. energy: -0.710 local terms energy: -265.641539 where: bonds (distance) C4'-P energy: -57.292 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -57.564 flat angles P-C4'-P energy: -46.766 tors. eta vs tors. theta energy: -59.069 Dist. restrs. and SS energy: 7.924 (S_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: 236 Temperature: 1.350000 Total energy: -732.505348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.505348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.478568 (E_RNA) where: Base-Base interactions energy: -510.685 where: short stacking energy: -207.394 Base-Backbone interact. energy: 0.074 local terms energy: -226.867007 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -47.250 flat angles C4'-P-C4' energy: -52.907 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -63.051 Dist. restrs. and SS energy: 4.973 (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: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1171.216990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.216990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.277346 (E_RNA) where: Base-Base interactions energy: -803.715 where: short stacking energy: -345.463 Base-Backbone interact. energy: -0.231 local terms energy: -374.332027 where: bonds (distance) C4'-P energy: -69.372 bonds (distance) P-C4' energy: -66.369 flat angles C4'-P-C4' energy: -80.042 flat angles P-C4'-P energy: -49.764 tors. eta vs tors. theta energy: -108.785 Dist. restrs. and SS energy: 7.060 (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: 237 Temperature: 0.950000 Total energy: -1096.762941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.762941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.885166 (E_RNA) where: Base-Base interactions energy: -768.358 where: short stacking energy: -303.980 Base-Backbone interact. energy: 0.293 local terms energy: -334.820318 where: bonds (distance) C4'-P energy: -60.397 bonds (distance) P-C4' energy: -73.039 flat angles C4'-P-C4' energy: -72.515 flat angles P-C4'-P energy: -48.258 tors. eta vs tors. theta energy: -80.611 Dist. restrs. and SS energy: 6.122 (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: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1087.960584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.960584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.841697 (E_RNA) where: Base-Base interactions energy: -742.292 where: short stacking energy: -327.057 Base-Backbone interact. energy: -0.767 local terms energy: -346.781875 where: bonds (distance) C4'-P energy: -50.888 bonds (distance) P-C4' energy: -70.895 flat angles C4'-P-C4' energy: -71.367 flat angles P-C4'-P energy: -47.984 tors. eta vs tors. theta energy: -105.647 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: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1033.280283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.280283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.857524 (E_RNA) where: Base-Base interactions energy: -703.406 where: short stacking energy: -291.941 Base-Backbone interact. energy: -1.618 local terms energy: -329.833147 where: bonds (distance) C4'-P energy: -55.448 bonds (distance) P-C4' energy: -58.721 flat angles C4'-P-C4' energy: -75.087 flat angles P-C4'-P energy: -52.587 tors. eta vs tors. theta energy: -87.989 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. 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: -958.255351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.255351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.893992 (E_RNA) where: Base-Base interactions energy: -654.160 where: short stacking energy: -278.950 Base-Backbone interact. energy: -0.450 local terms energy: -305.284029 where: bonds (distance) C4'-P energy: -57.657 bonds (distance) P-C4' energy: -68.491 flat angles C4'-P-C4' energy: -60.380 flat angles P-C4'-P energy: -45.544 tors. eta vs tors. theta energy: -73.212 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -927.299098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.299098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.296058 (E_RNA) where: Base-Base interactions energy: -637.972 where: short stacking energy: -275.983 Base-Backbone interact. energy: -0.838 local terms energy: -291.486929 where: bonds (distance) C4'-P energy: -57.284 bonds (distance) P-C4' energy: -51.521 flat angles C4'-P-C4' energy: -64.269 flat angles P-C4'-P energy: -46.158 tors. eta vs tors. theta energy: -72.255 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -900.634411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.634411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.377340 (E_RNA) where: Base-Base interactions energy: -609.522 where: short stacking energy: -272.265 Base-Backbone interact. energy: -1.345 local terms energy: -291.509981 where: bonds (distance) C4'-P energy: -55.389 bonds (distance) P-C4' energy: -60.473 flat angles C4'-P-C4' energy: -57.418 flat angles P-C4'-P energy: -46.007 tors. eta vs tors. theta energy: -72.223 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -879.401479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.401479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.193318 (E_RNA) where: Base-Base interactions energy: -617.973 where: short stacking energy: -259.550 Base-Backbone interact. energy: -1.765 local terms energy: -266.455447 where: bonds (distance) C4'-P energy: -53.204 bonds (distance) P-C4' energy: -59.191 flat angles C4'-P-C4' energy: -52.136 flat angles P-C4'-P energy: -37.254 tors. eta vs tors. theta energy: -64.671 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: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -792.418369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.418369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.420236 (E_RNA) where: Base-Base interactions energy: -530.733 where: short stacking energy: -225.647 Base-Backbone interact. energy: -1.767 local terms energy: -260.920032 where: bonds (distance) C4'-P energy: -45.739 bonds (distance) P-C4' energy: -62.367 flat angles C4'-P-C4' energy: -63.092 flat angles P-C4'-P energy: -32.248 tors. eta vs tors. theta energy: -57.474 Dist. restrs. and SS energy: 1.002 (S_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: 237 Temperature: 1.350000 Total energy: -772.080302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.080302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.556585 (E_RNA) where: Base-Base interactions energy: -530.811 where: short stacking energy: -219.474 Base-Backbone interact. energy: -0.945 local terms energy: -242.800275 where: bonds (distance) C4'-P energy: -49.074 bonds (distance) P-C4' energy: -54.220 flat angles C4'-P-C4' energy: -52.955 flat angles P-C4'-P energy: -36.880 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1165.685613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.685613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.814525 (E_RNA) where: Base-Base interactions energy: -800.663 where: short stacking energy: -340.961 Base-Backbone interact. energy: -0.133 local terms energy: -371.018590 where: bonds (distance) C4'-P energy: -69.875 bonds (distance) P-C4' energy: -61.397 flat angles C4'-P-C4' energy: -76.066 flat angles P-C4'-P energy: -55.112 tors. eta vs tors. theta energy: -108.568 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: 2, replica: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1113.915006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.915006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.069167 (E_RNA) where: Base-Base interactions energy: -775.589 where: short stacking energy: -314.166 Base-Backbone interact. energy: -2.181 local terms energy: -342.298360 where: bonds (distance) C4'-P energy: -68.543 bonds (distance) P-C4' energy: -56.312 flat angles C4'-P-C4' energy: -75.215 flat angles P-C4'-P energy: -50.452 tors. eta vs tors. theta energy: -91.776 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: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1087.768737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.768737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.724617 (E_RNA) where: Base-Base interactions energy: -747.264 where: short stacking energy: -312.062 Base-Backbone interact. energy: -1.494 local terms energy: -340.966852 where: bonds (distance) C4'-P energy: -65.558 bonds (distance) P-C4' energy: -65.662 flat angles C4'-P-C4' energy: -62.398 flat angles P-C4'-P energy: -51.006 tors. eta vs tors. theta energy: -96.343 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: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1021.055106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.055106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.310589 (E_RNA) where: Base-Base interactions energy: -710.525 where: short stacking energy: -279.574 Base-Backbone interact. energy: -0.400 local terms energy: -312.386260 where: bonds (distance) C4'-P energy: -60.630 bonds (distance) P-C4' energy: -65.051 flat angles C4'-P-C4' energy: -70.447 flat angles P-C4'-P energy: -40.922 tors. eta vs tors. theta energy: -75.337 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: 5, replica: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -970.735274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.735274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.883659 (E_RNA) where: Base-Base interactions energy: -685.815 where: short stacking energy: -265.792 Base-Backbone interact. energy: -1.553 local terms energy: -285.515301 where: bonds (distance) C4'-P energy: -59.245 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -58.053 flat angles P-C4'-P energy: -45.518 tors. eta vs tors. theta energy: -74.365 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -942.773227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.773227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.368742 (E_RNA) where: Base-Base interactions energy: -664.280 where: short stacking energy: -285.344 Base-Backbone interact. energy: 1.431 local terms energy: -286.519690 where: bonds (distance) C4'-P energy: -63.761 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -72.142 flat angles P-C4'-P energy: -33.521 tors. eta vs tors. theta energy: -70.848 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: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -921.326820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.326820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.273500 (E_RNA) where: Base-Base interactions energy: -632.346 where: short stacking energy: -279.914 Base-Backbone interact. energy: -0.968 local terms energy: -296.960063 where: bonds (distance) C4'-P energy: -45.953 bonds (distance) P-C4' energy: -56.789 flat angles C4'-P-C4' energy: -65.712 flat angles P-C4'-P energy: -45.820 tors. eta vs tors. theta energy: -82.685 Dist. restrs. and SS energy: 8.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -893.806746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.806746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.560488 (E_RNA) where: Base-Base interactions energy: -619.188 where: short stacking energy: -252.700 Base-Backbone interact. energy: -1.319 local terms energy: -275.052925 where: bonds (distance) C4'-P energy: -53.873 bonds (distance) P-C4' energy: -59.164 flat angles C4'-P-C4' energy: -57.518 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -74.962 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: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -809.804414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.804414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.831812 (E_RNA) where: Base-Base interactions energy: -555.512 where: short stacking energy: -219.430 Base-Backbone interact. energy: -1.229 local terms energy: -258.091123 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -62.065 flat angles C4'-P-C4' energy: -65.046 flat angles P-C4'-P energy: -38.326 tors. eta vs tors. theta energy: -50.957 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: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -770.520742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.520742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.389255 (E_RNA) where: Base-Base interactions energy: -528.307 where: short stacking energy: -214.733 Base-Backbone interact. energy: 3.315 local terms energy: -247.397242 where: bonds (distance) C4'-P energy: -56.903 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -61.267 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -54.088 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1168.714416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.714416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.996028 (E_RNA) where: Base-Base interactions energy: -816.762 where: short stacking energy: -326.313 Base-Backbone interact. energy: 0.328 local terms energy: -357.562356 where: bonds (distance) C4'-P energy: -70.761 bonds (distance) P-C4' energy: -65.561 flat angles C4'-P-C4' energy: -74.314 flat angles P-C4'-P energy: -50.653 tors. eta vs tors. theta energy: -96.273 Dist. restrs. and SS energy: 5.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1114.054050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.054050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.592156 (E_RNA) where: Base-Base interactions energy: -763.792 where: short stacking energy: -330.507 Base-Backbone interact. energy: 0.737 local terms energy: -352.537629 where: bonds (distance) C4'-P energy: -59.933 bonds (distance) P-C4' energy: -64.778 flat angles C4'-P-C4' energy: -77.780 flat angles P-C4'-P energy: -51.123 tors. eta vs tors. theta energy: -98.924 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: 3, replica: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1088.879640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.879640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.771267 (E_RNA) where: Base-Base interactions energy: -760.806 where: short stacking energy: -318.017 Base-Backbone interact. energy: -2.580 local terms energy: -331.384886 where: bonds (distance) C4'-P energy: -57.803 bonds (distance) P-C4' energy: -61.189 flat angles C4'-P-C4' energy: -73.592 flat angles P-C4'-P energy: -47.619 tors. eta vs tors. theta energy: -91.182 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: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1044.451057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.451057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.254575 (E_RNA) where: Base-Base interactions energy: -708.147 where: short stacking energy: -301.634 Base-Backbone interact. energy: 0.404 local terms energy: -338.511680 where: bonds (distance) C4'-P energy: -59.953 bonds (distance) P-C4' energy: -70.410 flat angles C4'-P-C4' energy: -60.527 flat angles P-C4'-P energy: -54.195 tors. eta vs tors. theta energy: -93.426 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: 5, replica: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -978.634879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.634879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.360395 (E_RNA) where: Base-Base interactions energy: -684.013 where: short stacking energy: -293.513 Base-Backbone interact. energy: -0.031 local terms energy: -297.316549 where: bonds (distance) C4'-P energy: -55.649 bonds (distance) P-C4' energy: -57.565 flat angles C4'-P-C4' energy: -63.202 flat angles P-C4'-P energy: -43.199 tors. eta vs tors. theta energy: -77.702 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: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -908.604653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.604653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.884757 (E_RNA) where: Base-Base interactions energy: -623.748 where: short stacking energy: -259.774 Base-Backbone interact. energy: -1.042 local terms energy: -287.094411 where: bonds (distance) C4'-P energy: -48.907 bonds (distance) P-C4' energy: -55.706 flat angles C4'-P-C4' energy: -61.820 flat angles P-C4'-P energy: -47.934 tors. eta vs tors. theta energy: -72.727 Dist. restrs. and SS energy: 3.280 (S_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: 239 Temperature: 1.200000 Total energy: -895.215721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.215721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.580193 (E_RNA) where: Base-Base interactions energy: -621.963 where: short stacking energy: -265.990 Base-Backbone interact. energy: -1.303 local terms energy: -278.314485 where: bonds (distance) C4'-P energy: -55.550 bonds (distance) P-C4' energy: -47.412 flat angles C4'-P-C4' energy: -63.227 flat angles P-C4'-P energy: -41.703 tors. eta vs tors. theta energy: -70.421 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: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -851.074863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.074863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.805264 (E_RNA) where: Base-Base interactions energy: -585.017 where: short stacking energy: -253.333 Base-Backbone interact. energy: 0.571 local terms energy: -268.359571 where: bonds (distance) C4'-P energy: -54.510 bonds (distance) P-C4' energy: -60.633 flat angles C4'-P-C4' energy: -53.331 flat angles P-C4'-P energy: -38.493 tors. eta vs tors. theta energy: -61.392 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: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -778.678705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.678705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.526262 (E_RNA) where: Base-Base interactions energy: -545.561 where: short stacking energy: -228.426 Base-Backbone interact. energy: -1.588 local terms energy: -233.377448 where: bonds (distance) C4'-P energy: -54.295 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -50.593 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -757.095191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.095191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.715917 (E_RNA) where: Base-Base interactions energy: -488.481 where: short stacking energy: -205.787 Base-Backbone interact. energy: 0.448 local terms energy: -273.682626 where: bonds (distance) C4'-P energy: -48.911 bonds (distance) P-C4' energy: -65.907 flat angles C4'-P-C4' energy: -69.956 flat angles P-C4'-P energy: -40.497 tors. eta vs tors. theta energy: -48.412 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: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1159.812234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.812234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.055413 (E_RNA) where: Base-Base interactions energy: -795.678 where: short stacking energy: -329.555 Base-Backbone interact. energy: -0.764 local terms energy: -368.612986 where: bonds (distance) C4'-P energy: -64.492 bonds (distance) P-C4' energy: -66.638 flat angles C4'-P-C4' energy: -79.617 flat angles P-C4'-P energy: -55.344 tors. eta vs tors. theta energy: -102.522 Dist. restrs. and SS energy: 5.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1116.463046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.463046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.593677 (E_RNA) where: Base-Base interactions energy: -772.755 where: short stacking energy: -340.167 Base-Backbone interact. energy: -0.631 local terms energy: -345.207451 where: bonds (distance) C4'-P energy: -56.257 bonds (distance) P-C4' energy: -68.039 flat angles C4'-P-C4' energy: -78.587 flat angles P-C4'-P energy: -35.282 tors. eta vs tors. theta energy: -107.043 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: 3, replica: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1074.637404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.637404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.744064 (E_RNA) where: Base-Base interactions energy: -745.043 where: short stacking energy: -302.349 Base-Backbone interact. energy: -0.717 local terms energy: -334.984109 where: bonds (distance) C4'-P energy: -62.795 bonds (distance) P-C4' energy: -67.517 flat angles C4'-P-C4' energy: -57.158 flat angles P-C4'-P energy: -55.890 tors. eta vs tors. theta energy: -91.623 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: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1043.519288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.519288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.397155 (E_RNA) where: Base-Base interactions energy: -709.315 where: short stacking energy: -308.442 Base-Backbone interact. energy: -0.941 local terms energy: -335.140650 where: bonds (distance) C4'-P energy: -64.521 bonds (distance) P-C4' energy: -63.423 flat angles C4'-P-C4' energy: -73.613 flat angles P-C4'-P energy: -43.673 tors. eta vs tors. theta energy: -89.911 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. 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: -975.805158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.805158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.476301 (E_RNA) where: Base-Base interactions energy: -678.420 where: short stacking energy: -272.328 Base-Backbone interact. energy: -1.494 local terms energy: -297.562719 where: bonds (distance) C4'-P energy: -58.021 bonds (distance) P-C4' energy: -55.502 flat angles C4'-P-C4' energy: -63.758 flat angles P-C4'-P energy: -42.918 tors. eta vs tors. theta energy: -77.364 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: 6, replica: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -900.694915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.694915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.974401 (E_RNA) where: Base-Base interactions energy: -622.774 where: short stacking energy: -267.005 Base-Backbone interact. energy: -0.576 local terms energy: -280.623970 where: bonds (distance) C4'-P energy: -55.696 bonds (distance) P-C4' energy: -53.200 flat angles C4'-P-C4' energy: -67.582 flat angles P-C4'-P energy: -39.739 tors. eta vs tors. theta energy: -64.407 Dist. restrs. and SS energy: 3.279 (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: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -875.548751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.548751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.254488 (E_RNA) where: Base-Base interactions energy: -600.395 where: short stacking energy: -251.500 Base-Backbone interact. energy: -1.586 local terms energy: -276.273304 where: bonds (distance) C4'-P energy: -56.328 bonds (distance) P-C4' energy: -55.301 flat angles C4'-P-C4' energy: -56.069 flat angles P-C4'-P energy: -47.946 tors. eta vs tors. theta energy: -60.629 Dist. restrs. and SS energy: 2.706 (S_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: 240 Temperature: 1.250000 Total energy: -842.266802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.266802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.855189 (E_RNA) where: Base-Base interactions energy: -595.282 where: short stacking energy: -245.860 Base-Backbone interact. energy: -0.317 local terms energy: -252.256162 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -61.221 flat angles P-C4'-P energy: -41.477 tors. eta vs tors. theta energy: -78.695 Dist. restrs. and SS energy: 5.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -772.343410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.343410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.867153 (E_RNA) where: Base-Base interactions energy: -512.852 where: short stacking energy: -210.397 Base-Backbone interact. energy: -1.525 local terms energy: -264.490168 where: bonds (distance) C4'-P energy: -66.130 bonds (distance) P-C4' energy: -48.923 flat angles C4'-P-C4' energy: -50.138 flat angles P-C4'-P energy: -34.281 tors. eta vs tors. theta energy: -65.018 Dist. restrs. and SS energy: 6.524 (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: 240 Temperature: 1.350000 Total energy: -754.047573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.047573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.522328 (E_RNA) where: Base-Base interactions energy: -520.945 where: short stacking energy: -213.984 Base-Backbone interact. energy: -3.435 local terms energy: -234.142761 where: bonds (distance) C4'-P energy: -62.665 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -54.443 flat angles P-C4'-P energy: -35.821 tors. eta vs tors. theta energy: -39.983 Dist. restrs. and SS energy: 4.475 (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: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1156.012064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.012064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.435149 (E_RNA) where: Base-Base interactions energy: -781.942 where: short stacking energy: -325.822 Base-Backbone interact. energy: -0.921 local terms energy: -378.572176 where: bonds (distance) C4'-P energy: -68.725 bonds (distance) P-C4' energy: -72.264 flat angles C4'-P-C4' energy: -74.974 flat angles P-C4'-P energy: -56.680 tors. eta vs tors. theta energy: -105.929 Dist. restrs. and SS energy: 5.423 (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: 241 Temperature: 0.950000 Total energy: -1081.880446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.880446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.634188 (E_RNA) where: Base-Base interactions energy: -750.825 where: short stacking energy: -312.238 Base-Backbone interact. energy: -0.563 local terms energy: -336.247027 where: bonds (distance) C4'-P energy: -66.168 bonds (distance) P-C4' energy: -61.652 flat angles C4'-P-C4' energy: -67.418 flat angles P-C4'-P energy: -57.358 tors. eta vs tors. theta energy: -83.651 Dist. restrs. and SS energy: 5.754 (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: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1084.188479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.188479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.540915 (E_RNA) where: Base-Base interactions energy: -761.009 where: short stacking energy: -313.303 Base-Backbone interact. energy: -0.952 local terms energy: -324.579918 where: bonds (distance) C4'-P energy: -58.610 bonds (distance) P-C4' energy: -60.528 flat angles C4'-P-C4' energy: -68.914 flat angles P-C4'-P energy: -41.059 tors. eta vs tors. theta energy: -95.469 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1038.557842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.557842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.283785 (E_RNA) where: Base-Base interactions energy: -714.989 where: short stacking energy: -292.673 Base-Backbone interact. energy: 0.791 local terms energy: -326.086101 where: bonds (distance) C4'-P energy: -57.445 bonds (distance) P-C4' energy: -70.496 flat angles C4'-P-C4' energy: -66.561 flat angles P-C4'-P energy: -50.467 tors. eta vs tors. theta energy: -81.117 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: 5, replica: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -957.789645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.789645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.959188 (E_RNA) where: Base-Base interactions energy: -659.489 where: short stacking energy: -267.552 Base-Backbone interact. energy: -1.175 local terms energy: -298.295042 where: bonds (distance) C4'-P energy: -57.493 bonds (distance) P-C4' energy: -56.669 flat angles C4'-P-C4' energy: -72.174 flat angles P-C4'-P energy: -38.308 tors. eta vs tors. theta energy: -73.652 Dist. restrs. and SS energy: 1.170 (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: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -894.905154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.905154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.532047 (E_RNA) where: Base-Base interactions energy: -601.804 where: short stacking energy: -250.245 Base-Backbone interact. energy: -1.023 local terms energy: -294.704263 where: bonds (distance) C4'-P energy: -47.223 bonds (distance) P-C4' energy: -60.372 flat angles C4'-P-C4' energy: -71.071 flat angles P-C4'-P energy: -42.736 tors. eta vs tors. theta energy: -73.303 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: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -892.400548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.400548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.657215 (E_RNA) where: Base-Base interactions energy: -621.812 where: short stacking energy: -271.949 Base-Backbone interact. energy: 0.191 local terms energy: -273.036418 where: bonds (distance) C4'-P energy: -61.130 bonds (distance) P-C4' energy: -54.425 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -41.480 tors. eta vs tors. theta energy: -65.886 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -833.353117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.353117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.645325 (E_RNA) where: Base-Base interactions energy: -586.193 where: short stacking energy: -234.192 Base-Backbone interact. energy: -1.090 local terms energy: -253.362289 where: bonds (distance) C4'-P energy: -46.294 bonds (distance) P-C4' energy: -49.841 flat angles C4'-P-C4' energy: -58.484 flat angles P-C4'-P energy: -38.855 tors. eta vs tors. theta energy: -59.888 Dist. restrs. and SS energy: 7.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -742.045688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.045688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.672593 (E_RNA) where: Base-Base interactions energy: -516.009 where: short stacking energy: -217.057 Base-Backbone interact. energy: 1.541 local terms energy: -234.204289 where: bonds (distance) C4'-P energy: -56.610 bonds (distance) P-C4' energy: -45.761 flat angles C4'-P-C4' energy: -54.794 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -50.070 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: 10, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -752.679166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.679166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.320353 (E_RNA) where: Base-Base interactions energy: -500.238 where: short stacking energy: -194.013 Base-Backbone interact. energy: -0.947 local terms energy: -256.135866 where: bonds (distance) C4'-P energy: -52.379 bonds (distance) P-C4' energy: -61.868 flat angles C4'-P-C4' energy: -50.868 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -57.955 Dist. restrs. and SS energy: 4.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1166.672278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.672278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.029579 (E_RNA) where: Base-Base interactions energy: -786.170 where: short stacking energy: -341.981 Base-Backbone interact. energy: -0.945 local terms energy: -385.914030 where: bonds (distance) C4'-P energy: -73.418 bonds (distance) P-C4' energy: -70.913 flat angles C4'-P-C4' energy: -77.267 flat angles P-C4'-P energy: -53.551 tors. eta vs tors. theta energy: -110.764 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: 2, replica: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1100.313125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.313125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.528882 (E_RNA) where: Base-Base interactions energy: -763.675 where: short stacking energy: -305.110 Base-Backbone interact. energy: -1.797 local terms energy: -340.056720 where: bonds (distance) C4'-P energy: -62.618 bonds (distance) P-C4' energy: -65.291 flat angles C4'-P-C4' energy: -67.704 flat angles P-C4'-P energy: -51.685 tors. eta vs tors. theta energy: -92.759 Dist. restrs. and SS energy: 5.216 (S_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: 242 Temperature: 1.000000 Total energy: -1087.081586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.081586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.892930 (E_RNA) where: Base-Base interactions energy: -764.483 where: short stacking energy: -314.080 Base-Backbone interact. energy: 0.417 local terms energy: -324.827497 where: bonds (distance) C4'-P energy: -64.864 bonds (distance) P-C4' energy: -62.670 flat angles C4'-P-C4' energy: -62.528 flat angles P-C4'-P energy: -46.360 tors. eta vs tors. theta energy: -88.405 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: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1061.048684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.048684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.035989 (E_RNA) where: Base-Base interactions energy: -741.037 where: short stacking energy: -314.949 Base-Backbone interact. energy: -0.590 local terms energy: -321.409216 where: bonds (distance) C4'-P energy: -48.370 bonds (distance) P-C4' energy: -58.866 flat angles C4'-P-C4' energy: -70.306 flat angles P-C4'-P energy: -46.285 tors. eta vs tors. theta energy: -97.582 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. 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: -996.616255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.616255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.713898 (E_RNA) where: Base-Base interactions energy: -694.097 where: short stacking energy: -291.032 Base-Backbone interact. energy: -0.521 local terms energy: -304.095453 where: bonds (distance) C4'-P energy: -62.961 bonds (distance) P-C4' energy: -55.570 flat angles C4'-P-C4' energy: -57.204 flat angles P-C4'-P energy: -45.478 tors. eta vs tors. theta energy: -82.883 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: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -935.452038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.452038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.288952 (E_RNA) where: Base-Base interactions energy: -644.683 where: short stacking energy: -264.433 Base-Backbone interact. energy: -0.236 local terms energy: -292.369551 where: bonds (distance) C4'-P energy: -53.829 bonds (distance) P-C4' energy: -57.267 flat angles C4'-P-C4' energy: -71.115 flat angles P-C4'-P energy: -40.814 tors. eta vs tors. theta energy: -69.344 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: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -907.802764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.802764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.293310 (E_RNA) where: Base-Base interactions energy: -646.908 where: short stacking energy: -274.189 Base-Backbone interact. energy: -0.248 local terms energy: -261.136606 where: bonds (distance) C4'-P energy: -54.307 bonds (distance) P-C4' energy: -48.811 flat angles C4'-P-C4' energy: -57.912 flat angles P-C4'-P energy: -35.829 tors. eta vs tors. theta energy: -64.277 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: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -865.627607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.627607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.908836 (E_RNA) where: Base-Base interactions energy: -599.361 where: short stacking energy: -255.837 Base-Backbone interact. energy: -0.821 local terms energy: -270.726796 where: bonds (distance) C4'-P energy: -53.259 bonds (distance) P-C4' energy: -54.830 flat angles C4'-P-C4' energy: -54.322 flat angles P-C4'-P energy: -46.208 tors. eta vs tors. theta energy: -62.108 Dist. restrs. and SS energy: 5.281 (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: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -805.480904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.480904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.163028 (E_RNA) where: Base-Base interactions energy: -546.951 where: short stacking energy: -238.212 Base-Backbone interact. energy: 2.211 local terms energy: -263.423344 where: bonds (distance) C4'-P energy: -48.980 bonds (distance) P-C4' energy: -52.805 flat angles C4'-P-C4' energy: -60.147 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -69.652 Dist. restrs. and SS energy: 2.682 (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: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -668.875516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.875516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.052445 (E_RNA) where: Base-Base interactions energy: -456.027 where: short stacking energy: -174.284 Base-Backbone interact. energy: 0.206 local terms energy: -223.231745 where: bonds (distance) C4'-P energy: -58.409 bonds (distance) P-C4' energy: -49.606 flat angles C4'-P-C4' energy: -52.615 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -30.553 Dist. restrs. and SS energy: 10.177 (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: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1161.363784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.363784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.397121 (E_RNA) where: Base-Base interactions energy: -797.225 where: short stacking energy: -349.342 Base-Backbone interact. energy: -0.251 local terms energy: -369.921198 where: bonds (distance) C4'-P energy: -67.347 bonds (distance) P-C4' energy: -68.314 flat angles C4'-P-C4' energy: -75.512 flat angles P-C4'-P energy: -47.734 tors. eta vs tors. theta energy: -111.014 Dist. restrs. and SS energy: 6.033 (S_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: 243 Temperature: 0.950000 Total energy: -1101.523395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.523395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.640813 (E_RNA) where: Base-Base interactions energy: -769.157 where: short stacking energy: -327.369 Base-Backbone interact. energy: -1.749 local terms energy: -332.734141 where: bonds (distance) C4'-P energy: -61.170 bonds (distance) P-C4' energy: -56.599 flat angles C4'-P-C4' energy: -68.952 flat angles P-C4'-P energy: -47.623 tors. eta vs tors. theta energy: -98.390 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: 3, replica: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1077.383538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.383538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.908802 (E_RNA) where: Base-Base interactions energy: -763.602 where: short stacking energy: -300.205 Base-Backbone interact. energy: -1.250 local terms energy: -321.056233 where: bonds (distance) C4'-P energy: -54.243 bonds (distance) P-C4' energy: -66.005 flat angles C4'-P-C4' energy: -69.536 flat angles P-C4'-P energy: -44.066 tors. eta vs tors. theta energy: -87.206 Dist. restrs. and SS energy: 8.525 (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: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1057.198013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.198013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.183195 (E_RNA) where: Base-Base interactions energy: -734.781 where: short stacking energy: -303.170 Base-Backbone interact. energy: -1.017 local terms energy: -323.386045 where: bonds (distance) C4'-P energy: -61.651 bonds (distance) P-C4' energy: -56.657 flat angles C4'-P-C4' energy: -66.021 flat angles P-C4'-P energy: -46.920 tors. eta vs tors. theta energy: -92.137 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. 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: -989.593633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.593633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.629457 (E_RNA) where: Base-Base interactions energy: -672.402 where: short stacking energy: -285.020 Base-Backbone interact. energy: -2.222 local terms energy: -317.005477 where: bonds (distance) C4'-P energy: -53.992 bonds (distance) P-C4' energy: -63.414 flat angles C4'-P-C4' energy: -74.780 flat angles P-C4'-P energy: -42.732 tors. eta vs tors. theta energy: -82.088 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: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -939.211876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.211876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.540574 (E_RNA) where: Base-Base interactions energy: -652.042 where: short stacking energy: -291.459 Base-Backbone interact. energy: -1.167 local terms energy: -288.332281 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -59.862 flat angles C4'-P-C4' energy: -69.072 flat angles P-C4'-P energy: -35.323 tors. eta vs tors. theta energy: -83.464 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: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -885.336641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.336641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.252305 (E_RNA) where: Base-Base interactions energy: -603.706 where: short stacking energy: -262.075 Base-Backbone interact. energy: -1.212 local terms energy: -281.334263 where: bonds (distance) C4'-P energy: -50.580 bonds (distance) P-C4' energy: -61.571 flat angles C4'-P-C4' energy: -54.094 flat angles P-C4'-P energy: -45.683 tors. eta vs tors. theta energy: -69.406 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: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -830.465788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.465788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.809247 (E_RNA) where: Base-Base interactions energy: -573.657 where: short stacking energy: -240.322 Base-Backbone interact. energy: -1.229 local terms energy: -261.922960 where: bonds (distance) C4'-P energy: -48.452 bonds (distance) P-C4' energy: -61.403 flat angles C4'-P-C4' energy: -58.352 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -63.079 Dist. restrs. and SS energy: 6.343 (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: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -837.942848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.942848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.465085 (E_RNA) where: Base-Base interactions energy: -590.168 where: short stacking energy: -242.015 Base-Backbone interact. energy: -2.083 local terms energy: -252.213517 where: bonds (distance) C4'-P energy: -51.615 bonds (distance) P-C4' energy: -49.365 flat angles C4'-P-C4' energy: -58.317 flat angles P-C4'-P energy: -40.169 tors. eta vs tors. theta energy: -52.748 Dist. restrs. and SS energy: 6.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -744.007905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.007905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.144909 (E_RNA) where: Base-Base interactions energy: -511.097 where: short stacking energy: -207.271 Base-Backbone interact. energy: -2.224 local terms energy: -236.823646 where: bonds (distance) C4'-P energy: -47.805 bonds (distance) P-C4' energy: -48.433 flat angles C4'-P-C4' energy: -59.640 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -46.449 Dist. restrs. and SS energy: 6.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1158.226077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.226077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.505587 (E_RNA) where: Base-Base interactions energy: -809.291 where: short stacking energy: -349.650 Base-Backbone interact. energy: 0.152 local terms energy: -354.366600 where: bonds (distance) C4'-P energy: -57.241 bonds (distance) P-C4' energy: -57.566 flat angles C4'-P-C4' energy: -78.484 flat angles P-C4'-P energy: -51.843 tors. eta vs tors. theta energy: -109.232 Dist. restrs. and SS energy: 5.280 (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: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1105.683602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.683602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.155050 (E_RNA) where: Base-Base interactions energy: -751.845 where: short stacking energy: -325.535 Base-Backbone interact. energy: -1.960 local terms energy: -353.350118 where: bonds (distance) C4'-P energy: -70.702 bonds (distance) P-C4' energy: -66.765 flat angles C4'-P-C4' energy: -75.549 flat angles P-C4'-P energy: -46.956 tors. eta vs tors. theta energy: -93.380 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: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1093.457514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.457514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.379364 (E_RNA) where: Base-Base interactions energy: -775.608 where: short stacking energy: -308.277 Base-Backbone interact. energy: -1.557 local terms energy: -323.214707 where: bonds (distance) C4'-P energy: -59.966 bonds (distance) P-C4' energy: -59.212 flat angles C4'-P-C4' energy: -60.758 flat angles P-C4'-P energy: -52.935 tors. eta vs tors. theta energy: -90.344 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: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1048.417542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.417542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.100461 (E_RNA) where: Base-Base interactions energy: -732.699 where: short stacking energy: -288.545 Base-Backbone interact. energy: 2.970 local terms energy: -320.371357 where: bonds (distance) C4'-P energy: -58.029 bonds (distance) P-C4' energy: -53.381 flat angles C4'-P-C4' energy: -68.450 flat angles P-C4'-P energy: -52.127 tors. eta vs tors. theta energy: -88.385 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: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -990.005362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.005362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.542177 (E_RNA) where: Base-Base interactions energy: -680.152 where: short stacking energy: -279.808 Base-Backbone interact. energy: -1.249 local terms energy: -310.141357 where: bonds (distance) C4'-P energy: -53.156 bonds (distance) P-C4' energy: -65.315 flat angles C4'-P-C4' energy: -67.624 flat angles P-C4'-P energy: -44.750 tors. eta vs tors. theta energy: -79.296 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -918.980170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.980170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.025760 (E_RNA) where: Base-Base interactions energy: -620.882 where: short stacking energy: -268.381 Base-Backbone interact. energy: -2.605 local terms energy: -297.539384 where: bonds (distance) C4'-P energy: -58.407 bonds (distance) P-C4' energy: -60.211 flat angles C4'-P-C4' energy: -67.549 flat angles P-C4'-P energy: -34.205 tors. eta vs tors. theta energy: -77.168 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: 7, replica: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -865.190448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.190448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.485907 (E_RNA) where: Base-Base interactions energy: -606.481 where: short stacking energy: -252.766 Base-Backbone interact. energy: 0.543 local terms energy: -266.548357 where: bonds (distance) C4'-P energy: -53.101 bonds (distance) P-C4' energy: -57.298 flat angles C4'-P-C4' energy: -58.853 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -66.542 Dist. restrs. and SS energy: 7.295 (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: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -860.228689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.228689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.604538 (E_RNA) where: Base-Base interactions energy: -596.716 where: short stacking energy: -226.477 Base-Backbone interact. energy: -1.803 local terms energy: -264.086155 where: bonds (distance) C4'-P energy: -51.686 bonds (distance) P-C4' energy: -53.605 flat angles C4'-P-C4' energy: -53.442 flat angles P-C4'-P energy: -40.359 tors. eta vs tors. theta energy: -64.994 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -814.349806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.349806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.151038 (E_RNA) where: Base-Base interactions energy: -578.064 where: short stacking energy: -249.687 Base-Backbone interact. energy: -0.315 local terms energy: -246.772591 where: bonds (distance) C4'-P energy: -48.323 bonds (distance) P-C4' energy: -49.473 flat angles C4'-P-C4' energy: -56.002 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -64.396 Dist. restrs. and SS energy: 10.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -708.766943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.766943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.847315 (E_RNA) where: Base-Base interactions energy: -482.476 where: short stacking energy: -195.694 Base-Backbone interact. energy: -1.555 local terms energy: -230.816427 where: bonds (distance) C4'-P energy: -49.243 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -59.429 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -41.544 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: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1173.713969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.713969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.771196 (E_RNA) where: Base-Base interactions energy: -804.073 where: short stacking energy: -349.481 Base-Backbone interact. energy: 0.194 local terms energy: -374.891474 where: bonds (distance) C4'-P energy: -61.517 bonds (distance) P-C4' energy: -69.793 flat angles C4'-P-C4' energy: -74.296 flat angles P-C4'-P energy: -57.306 tors. eta vs tors. theta energy: -111.980 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: 2, replica: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1107.243878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.243878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.495673 (E_RNA) where: Base-Base interactions energy: -760.671 where: short stacking energy: -307.253 Base-Backbone interact. energy: 0.771 local terms energy: -348.595258 where: bonds (distance) C4'-P energy: -72.782 bonds (distance) P-C4' energy: -75.221 flat angles C4'-P-C4' energy: -74.748 flat angles P-C4'-P energy: -40.385 tors. eta vs tors. theta energy: -85.459 Dist. restrs. and SS energy: 1.252 (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: 245 Temperature: 1.000000 Total energy: -1072.021157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.021157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.726208 (E_RNA) where: Base-Base interactions energy: -744.509 where: short stacking energy: -307.115 Base-Backbone interact. energy: 1.694 local terms energy: -335.911287 where: bonds (distance) C4'-P energy: -58.724 bonds (distance) P-C4' energy: -67.369 flat angles C4'-P-C4' energy: -68.380 flat angles P-C4'-P energy: -54.047 tors. eta vs tors. theta energy: -87.391 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: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1033.460851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.460851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.982688 (E_RNA) where: Base-Base interactions energy: -723.817 where: short stacking energy: -302.851 Base-Backbone interact. energy: -0.313 local terms energy: -310.853216 where: bonds (distance) C4'-P energy: -63.153 bonds (distance) P-C4' energy: -51.889 flat angles C4'-P-C4' energy: -69.936 flat angles P-C4'-P energy: -41.842 tors. eta vs tors. theta energy: -84.032 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. 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: -1011.932887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.932887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.947496 (E_RNA) where: Base-Base interactions energy: -696.373 where: short stacking energy: -288.921 Base-Backbone interact. energy: -0.680 local terms energy: -316.894254 where: bonds (distance) C4'-P energy: -58.954 bonds (distance) P-C4' energy: -56.145 flat angles C4'-P-C4' energy: -70.324 flat angles P-C4'-P energy: -48.844 tors. eta vs tors. theta energy: -82.628 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: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -912.652710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.652710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.146543 (E_RNA) where: Base-Base interactions energy: -639.095 where: short stacking energy: -261.953 Base-Backbone interact. energy: -0.643 local terms energy: -275.407993 where: bonds (distance) C4'-P energy: -58.995 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -64.320 flat angles P-C4'-P energy: -41.134 tors. eta vs tors. theta energy: -66.178 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: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -924.000553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.000553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.463718 (E_RNA) where: Base-Base interactions energy: -636.042 where: short stacking energy: -280.054 Base-Backbone interact. energy: -0.770 local terms energy: -294.651537 where: bonds (distance) C4'-P energy: -49.830 bonds (distance) P-C4' energy: -58.160 flat angles C4'-P-C4' energy: -61.403 flat angles P-C4'-P energy: -42.773 tors. eta vs tors. theta energy: -82.485 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: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -850.253736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.253736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.702685 (E_RNA) where: Base-Base interactions energy: -614.505 where: short stacking energy: -246.691 Base-Backbone interact. energy: -1.382 local terms energy: -235.816264 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -46.314 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -66.860 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: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -837.836007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.836007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.240848 (E_RNA) where: Base-Base interactions energy: -590.839 where: short stacking energy: -243.516 Base-Backbone interact. energy: -1.638 local terms energy: -251.763648 where: bonds (distance) C4'-P energy: -58.868 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -52.357 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -66.040 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: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -705.480089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.480089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.165206 (E_RNA) where: Base-Base interactions energy: -475.084 where: short stacking energy: -197.976 Base-Backbone interact. energy: 0.473 local terms energy: -241.553999 where: bonds (distance) C4'-P energy: -53.101 bonds (distance) P-C4' energy: -57.148 flat angles C4'-P-C4' energy: -52.064 flat angles P-C4'-P energy: -34.231 tors. eta vs tors. theta energy: -45.010 Dist. restrs. and SS energy: 10.685 (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: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1177.013397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.013397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.866520 (E_RNA) where: Base-Base interactions energy: -817.297 where: short stacking energy: -341.433 Base-Backbone interact. energy: -0.579 local terms energy: -365.989958 where: bonds (distance) C4'-P energy: -70.531 bonds (distance) P-C4' energy: -62.619 flat angles C4'-P-C4' energy: -66.645 flat angles P-C4'-P energy: -58.167 tors. eta vs tors. theta energy: -108.028 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: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1115.573295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.573295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.747987 (E_RNA) where: Base-Base interactions energy: -775.304 where: short stacking energy: -335.202 Base-Backbone interact. energy: -0.298 local terms energy: -341.146564 where: bonds (distance) C4'-P energy: -62.105 bonds (distance) P-C4' energy: -65.617 flat angles C4'-P-C4' energy: -64.874 flat angles P-C4'-P energy: -52.765 tors. eta vs tors. theta energy: -95.786 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: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1098.544670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.544670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.248845 (E_RNA) where: Base-Base interactions energy: -778.566 where: short stacking energy: -287.253 Base-Backbone interact. energy: -0.999 local terms energy: -325.684481 where: bonds (distance) C4'-P energy: -69.435 bonds (distance) P-C4' energy: -64.623 flat angles C4'-P-C4' energy: -64.355 flat angles P-C4'-P energy: -42.888 tors. eta vs tors. theta energy: -84.383 Dist. restrs. and SS energy: 6.704 (S_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: -1021.107901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.107901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.858998 (E_RNA) where: Base-Base interactions energy: -721.773 where: short stacking energy: -304.372 Base-Backbone interact. energy: -0.449 local terms energy: -300.637032 where: bonds (distance) C4'-P energy: -56.319 bonds (distance) P-C4' energy: -57.006 flat angles C4'-P-C4' energy: -61.481 flat angles P-C4'-P energy: -41.006 tors. eta vs tors. theta energy: -84.825 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: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1026.198420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.198420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.633985 (E_RNA) where: Base-Base interactions energy: -707.358 where: short stacking energy: -297.889 Base-Backbone interact. energy: -0.642 local terms energy: -320.633979 where: bonds (distance) C4'-P energy: -63.715 bonds (distance) P-C4' energy: -56.279 flat angles C4'-P-C4' energy: -63.870 flat angles P-C4'-P energy: -46.996 tors. eta vs tors. theta energy: -89.773 Dist. restrs. and SS energy: 2.436 (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: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -926.106353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.106353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.229691 (E_RNA) where: Base-Base interactions energy: -638.695 where: short stacking energy: -264.124 Base-Backbone interact. energy: -0.666 local terms energy: -288.868975 where: bonds (distance) C4'-P energy: -57.710 bonds (distance) P-C4' energy: -58.763 flat angles C4'-P-C4' energy: -62.929 flat angles P-C4'-P energy: -40.339 tors. eta vs tors. theta energy: -69.129 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -919.437690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.437690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.425763 (E_RNA) where: Base-Base interactions energy: -646.743 where: short stacking energy: -268.874 Base-Backbone interact. energy: 0.194 local terms energy: -277.876901 where: bonds (distance) C4'-P energy: -56.157 bonds (distance) P-C4' energy: -56.335 flat angles C4'-P-C4' energy: -55.322 flat angles P-C4'-P energy: -38.871 tors. eta vs tors. theta energy: -71.192 Dist. restrs. and SS energy: 4.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -852.743127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.743127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.682363 (E_RNA) where: Base-Base interactions energy: -606.361 where: short stacking energy: -236.667 Base-Backbone interact. energy: -0.647 local terms energy: -247.674037 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -49.941 flat angles C4'-P-C4' energy: -60.694 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -66.277 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: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -819.091719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.091719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.505247 (E_RNA) where: Base-Base interactions energy: -573.995 where: short stacking energy: -241.437 Base-Backbone interact. energy: 0.697 local terms energy: -252.207126 where: bonds (distance) C4'-P energy: -46.786 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -64.751 flat angles P-C4'-P energy: -39.026 tors. eta vs tors. theta energy: -58.271 Dist. restrs. and SS energy: 6.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -726.188925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.188925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.268876 (E_RNA) where: Base-Base interactions energy: -484.463 where: short stacking energy: -199.049 Base-Backbone interact. energy: -0.594 local terms energy: -243.211929 where: bonds (distance) C4'-P energy: -50.168 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -59.824 flat angles P-C4'-P energy: -41.201 tors. eta vs tors. theta energy: -51.820 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1167.705064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.705064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.327826 (E_RNA) where: Base-Base interactions energy: -810.823 where: short stacking energy: -330.868 Base-Backbone interact. energy: -0.262 local terms energy: -362.242423 where: bonds (distance) C4'-P energy: -63.518 bonds (distance) P-C4' energy: -66.002 flat angles C4'-P-C4' energy: -78.643 flat angles P-C4'-P energy: -51.333 tors. eta vs tors. theta energy: -102.747 Dist. restrs. and SS energy: 5.623 (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: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1112.865956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.865956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.309111 (E_RNA) where: Base-Base interactions energy: -777.890 where: short stacking energy: -311.269 Base-Backbone interact. energy: -1.210 local terms energy: -340.208219 where: bonds (distance) C4'-P energy: -70.239 bonds (distance) P-C4' energy: -68.956 flat angles C4'-P-C4' energy: -68.103 flat angles P-C4'-P energy: -43.576 tors. eta vs tors. theta energy: -89.333 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: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1044.099024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.099024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.227531 (E_RNA) where: Base-Base interactions energy: -731.171 where: short stacking energy: -292.971 Base-Backbone interact. energy: -0.941 local terms energy: -314.115897 where: bonds (distance) C4'-P energy: -57.332 bonds (distance) P-C4' energy: -56.707 flat angles C4'-P-C4' energy: -73.580 flat angles P-C4'-P energy: -43.880 tors. eta vs tors. theta energy: -82.616 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: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1001.321372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.321372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.221302 (E_RNA) where: Base-Base interactions energy: -682.495 where: short stacking energy: -295.092 Base-Backbone interact. energy: 0.611 local terms energy: -321.337893 where: bonds (distance) C4'-P energy: -54.433 bonds (distance) P-C4' energy: -61.803 flat angles C4'-P-C4' energy: -72.395 flat angles P-C4'-P energy: -47.781 tors. eta vs tors. theta energy: -84.927 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: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -989.305393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.305393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.764171 (E_RNA) where: Base-Base interactions energy: -684.338 where: short stacking energy: -267.850 Base-Backbone interact. energy: -0.415 local terms energy: -307.011214 where: bonds (distance) C4'-P energy: -60.252 bonds (distance) P-C4' energy: -55.069 flat angles C4'-P-C4' energy: -70.942 flat angles P-C4'-P energy: -46.860 tors. eta vs tors. theta energy: -73.889 Dist. restrs. and SS energy: 2.459 (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: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -959.497812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.497812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.431807 (E_RNA) where: Base-Base interactions energy: -661.378 where: short stacking energy: -279.093 Base-Backbone interact. energy: -1.821 local terms energy: -298.232994 where: bonds (distance) C4'-P energy: -55.461 bonds (distance) P-C4' energy: -59.030 flat angles C4'-P-C4' energy: -64.956 flat angles P-C4'-P energy: -43.914 tors. eta vs tors. theta energy: -74.872 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: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -878.935301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.935301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.251405 (E_RNA) where: Base-Base interactions energy: -611.422 where: short stacking energy: -260.401 Base-Backbone interact. energy: -0.826 local terms energy: -274.003697 where: bonds (distance) C4'-P energy: -40.513 bonds (distance) P-C4' energy: -60.958 flat angles C4'-P-C4' energy: -63.013 flat angles P-C4'-P energy: -45.732 tors. eta vs tors. theta energy: -63.787 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: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -829.148537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.148537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.370237 (E_RNA) where: Base-Base interactions energy: -582.114 where: short stacking energy: -243.462 Base-Backbone interact. energy: 0.923 local terms energy: -255.179155 where: bonds (distance) C4'-P energy: -51.288 bonds (distance) P-C4' energy: -57.585 flat angles C4'-P-C4' energy: -50.406 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -61.489 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: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -807.676287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.676287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.928137 (E_RNA) where: Base-Base interactions energy: -551.219 where: short stacking energy: -214.796 Base-Backbone interact. energy: -1.486 local terms energy: -257.223438 where: bonds (distance) C4'-P energy: -52.659 bonds (distance) P-C4' energy: -53.075 flat angles C4'-P-C4' energy: -56.814 flat angles P-C4'-P energy: -33.839 tors. eta vs tors. theta energy: -60.838 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -703.758118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.758118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.601280 (E_RNA) where: Base-Base interactions energy: -459.966 where: short stacking energy: -183.645 Base-Backbone interact. energy: -1.947 local terms energy: -244.688573 where: bonds (distance) C4'-P energy: -52.348 bonds (distance) P-C4' energy: -58.937 flat angles C4'-P-C4' energy: -55.557 flat angles P-C4'-P energy: -32.767 tors. eta vs tors. theta energy: -45.079 Dist. restrs. and SS energy: 2.843 (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: 248 Temperature: 0.900000 Total energy: -1186.294134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.294134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.372215 (E_RNA) where: Base-Base interactions energy: -817.644 where: short stacking energy: -347.954 Base-Backbone interact. energy: 0.493 local terms energy: -376.221801 where: bonds (distance) C4'-P energy: -71.173 bonds (distance) P-C4' energy: -68.281 flat angles C4'-P-C4' energy: -78.790 flat angles P-C4'-P energy: -52.860 tors. eta vs tors. theta energy: -105.117 Dist. restrs. and SS energy: 7.078 (S_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: 248 Temperature: 0.950000 Total energy: -1099.916169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.916169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.282943 (E_RNA) where: Base-Base interactions energy: -787.863 where: short stacking energy: -310.646 Base-Backbone interact. energy: -0.248 local terms energy: -318.171199 where: bonds (distance) C4'-P energy: -65.323 bonds (distance) P-C4' energy: -60.999 flat angles C4'-P-C4' energy: -67.462 flat angles P-C4'-P energy: -43.497 tors. eta vs tors. theta energy: -80.891 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: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1058.205907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.205907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.866910 (E_RNA) where: Base-Base interactions energy: -731.562 where: short stacking energy: -298.216 Base-Backbone interact. energy: -2.131 local terms energy: -326.173608 where: bonds (distance) C4'-P energy: -55.027 bonds (distance) P-C4' energy: -56.597 flat angles C4'-P-C4' energy: -67.319 flat angles P-C4'-P energy: -57.232 tors. eta vs tors. theta energy: -89.998 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1020.792964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.792964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.090493 (E_RNA) where: Base-Base interactions energy: -713.469 where: short stacking energy: -289.020 Base-Backbone interact. energy: 0.231 local terms energy: -309.852856 where: bonds (distance) C4'-P energy: -54.368 bonds (distance) P-C4' energy: -67.643 flat angles C4'-P-C4' energy: -61.111 flat angles P-C4'-P energy: -51.409 tors. eta vs tors. theta energy: -75.322 Dist. restrs. and SS energy: 2.298 (S_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: 248 Temperature: 1.100000 Total energy: -982.080791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.080791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.832546 (E_RNA) where: Base-Base interactions energy: -687.707 where: short stacking energy: -291.691 Base-Backbone interact. energy: -0.375 local terms energy: -295.750420 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -58.111 flat angles C4'-P-C4' energy: -72.366 flat angles P-C4'-P energy: -41.953 tors. eta vs tors. theta energy: -81.051 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: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -957.570378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.570378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.954598 (E_RNA) where: Base-Base interactions energy: -677.267 where: short stacking energy: -277.619 Base-Backbone interact. energy: -0.015 local terms energy: -282.673065 where: bonds (distance) C4'-P energy: -60.314 bonds (distance) P-C4' energy: -54.032 flat angles C4'-P-C4' energy: -60.950 flat angles P-C4'-P energy: -40.556 tors. eta vs tors. theta energy: -66.821 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -888.956256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.956256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.163994 (E_RNA) where: Base-Base interactions energy: -600.050 where: short stacking energy: -271.440 Base-Backbone interact. energy: -0.321 local terms energy: -295.793680 where: bonds (distance) C4'-P energy: -47.298 bonds (distance) P-C4' energy: -54.991 flat angles C4'-P-C4' energy: -71.566 flat angles P-C4'-P energy: -44.331 tors. eta vs tors. theta energy: -77.608 Dist. restrs. and SS energy: 7.208 (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: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -801.824475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.824475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.419337 (E_RNA) where: Base-Base interactions energy: -542.193 where: short stacking energy: -220.652 Base-Backbone interact. energy: 4.170 local terms energy: -264.396745 where: bonds (distance) C4'-P energy: -60.619 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -64.450 flat angles P-C4'-P energy: -40.877 tors. eta vs tors. theta energy: -55.269 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: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -792.190139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.190139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.161724 (E_RNA) where: Base-Base interactions energy: -539.002 where: short stacking energy: -211.494 Base-Backbone interact. energy: -1.767 local terms energy: -252.392723 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -56.397 flat angles C4'-P-C4' energy: -53.096 flat angles P-C4'-P energy: -34.737 tors. eta vs tors. theta energy: -63.056 Dist. restrs. and SS energy: 0.972 (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: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -718.147743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.147743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.290339 (E_RNA) where: Base-Base interactions energy: -494.881 where: short stacking energy: -196.622 Base-Backbone interact. energy: -0.619 local terms energy: -229.790824 where: bonds (distance) C4'-P energy: -42.993 bonds (distance) P-C4' energy: -51.456 flat angles C4'-P-C4' energy: -51.462 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -54.077 Dist. restrs. and SS energy: 7.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1187.699334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.699334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.329000 (E_RNA) where: Base-Base interactions energy: -829.350 where: short stacking energy: -353.921 Base-Backbone interact. energy: -1.491 local terms energy: -362.488227 where: bonds (distance) C4'-P energy: -66.490 bonds (distance) P-C4' energy: -65.580 flat angles C4'-P-C4' energy: -74.242 flat angles P-C4'-P energy: -46.579 tors. eta vs tors. theta energy: -109.597 Dist. restrs. and SS energy: 5.630 (S_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: 249 Temperature: 0.950000 Total energy: -1079.444720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.444720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.784614 (E_RNA) where: Base-Base interactions energy: -752.042 where: short stacking energy: -298.728 Base-Backbone interact. energy: -0.132 local terms energy: -328.610625 where: bonds (distance) C4'-P energy: -60.538 bonds (distance) P-C4' energy: -53.866 flat angles C4'-P-C4' energy: -74.831 flat angles P-C4'-P energy: -54.702 tors. eta vs tors. theta energy: -84.674 Dist. restrs. and SS energy: 1.340 (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: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1089.397667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.397667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.482445 (E_RNA) where: Base-Base interactions energy: -769.767 where: short stacking energy: -297.295 Base-Backbone interact. energy: -1.546 local terms energy: -325.169770 where: bonds (distance) C4'-P energy: -65.808 bonds (distance) P-C4' energy: -65.648 flat angles C4'-P-C4' energy: -64.463 flat angles P-C4'-P energy: -51.311 tors. eta vs tors. theta energy: -77.940 Dist. restrs. and SS energy: 7.085 (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: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1022.801723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.801723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.646105 (E_RNA) where: Base-Base interactions energy: -711.994 where: short stacking energy: -297.806 Base-Backbone interact. energy: -0.348 local terms energy: -312.304383 where: bonds (distance) C4'-P energy: -59.085 bonds (distance) P-C4' energy: -64.216 flat angles C4'-P-C4' energy: -68.863 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -83.247 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: 5, replica: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -958.624057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.624057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.131044 (E_RNA) where: Base-Base interactions energy: -646.234 where: short stacking energy: -269.795 Base-Backbone interact. energy: -1.046 local terms energy: -312.851532 where: bonds (distance) C4'-P energy: -59.050 bonds (distance) P-C4' energy: -61.257 flat angles C4'-P-C4' energy: -68.464 flat angles P-C4'-P energy: -48.777 tors. eta vs tors. theta energy: -75.304 Dist. restrs. and SS energy: 1.507 (S_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: 249 Temperature: 1.150000 Total energy: -973.025684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.025684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.399929 (E_RNA) where: Base-Base interactions energy: -665.429 where: short stacking energy: -280.731 Base-Backbone interact. energy: -0.945 local terms energy: -308.025950 where: bonds (distance) C4'-P energy: -61.256 bonds (distance) P-C4' energy: -60.909 flat angles C4'-P-C4' energy: -70.309 flat angles P-C4'-P energy: -40.829 tors. eta vs tors. theta energy: -74.724 Dist. restrs. and SS energy: 1.374 (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: 249 Temperature: 1.200000 Total energy: -910.253829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.253829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.373793 (E_RNA) where: Base-Base interactions energy: -618.558 where: short stacking energy: -270.437 Base-Backbone interact. energy: -0.677 local terms energy: -298.138941 where: bonds (distance) C4'-P energy: -57.641 bonds (distance) P-C4' energy: -51.988 flat angles C4'-P-C4' energy: -59.820 flat angles P-C4'-P energy: -50.462 tors. eta vs tors. theta energy: -78.228 Dist. restrs. and SS energy: 7.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -822.502892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.502892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.455016 (E_RNA) where: Base-Base interactions energy: -565.072 where: short stacking energy: -225.216 Base-Backbone interact. energy: -0.611 local terms energy: -257.772114 where: bonds (distance) C4'-P energy: -47.272 bonds (distance) P-C4' energy: -62.288 flat angles C4'-P-C4' energy: -52.983 flat angles P-C4'-P energy: -39.753 tors. eta vs tors. theta energy: -55.477 Dist. restrs. and SS energy: 0.952 (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: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -786.312053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.312053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.408835 (E_RNA) where: Base-Base interactions energy: -523.628 where: short stacking energy: -203.533 Base-Backbone interact. energy: -1.056 local terms energy: -264.725481 where: bonds (distance) C4'-P energy: -58.954 bonds (distance) P-C4' energy: -52.478 flat angles C4'-P-C4' energy: -56.021 flat angles P-C4'-P energy: -36.690 tors. eta vs tors. theta energy: -60.582 Dist. restrs. and SS energy: 3.097 (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: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -699.314513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.314513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.729382 (E_RNA) where: Base-Base interactions energy: -492.685 where: short stacking energy: -209.512 Base-Backbone interact. energy: -0.948 local terms energy: -214.096059 where: bonds (distance) C4'-P energy: -53.356 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -52.567 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -43.529 Dist. restrs. and SS energy: 8.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1109.088035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.088035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.001801 (E_RNA) where: Base-Base interactions energy: -771.578 where: short stacking energy: -322.107 Base-Backbone interact. energy: 0.319 local terms energy: -339.743255 where: bonds (distance) C4'-P energy: -64.218 bonds (distance) P-C4' energy: -61.006 flat angles C4'-P-C4' energy: -79.912 flat angles P-C4'-P energy: -45.887 tors. eta vs tors. theta energy: -88.720 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: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1146.575194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.575194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.604287 (E_RNA) where: Base-Base interactions energy: -803.571 where: short stacking energy: -337.175 Base-Backbone interact. energy: 4.217 local terms energy: -353.250320 where: bonds (distance) C4'-P energy: -66.284 bonds (distance) P-C4' energy: -66.016 flat angles C4'-P-C4' energy: -78.455 flat angles P-C4'-P energy: -46.956 tors. eta vs tors. theta energy: -95.539 Dist. restrs. and SS energy: 6.029 (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: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1095.295023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.295023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.816461 (E_RNA) where: Base-Base interactions energy: -783.304 where: short stacking energy: -293.653 Base-Backbone interact. energy: -1.763 local terms energy: -317.749057 where: bonds (distance) C4'-P energy: -57.240 bonds (distance) P-C4' energy: -67.849 flat angles C4'-P-C4' energy: -64.315 flat angles P-C4'-P energy: -52.956 tors. eta vs tors. theta energy: -75.389 Dist. restrs. and SS energy: 7.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1017.301970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.301970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.386643 (E_RNA) where: Base-Base interactions energy: -693.673 where: short stacking energy: -304.851 Base-Backbone interact. energy: -0.410 local terms energy: -325.303998 where: bonds (distance) C4'-P energy: -58.558 bonds (distance) P-C4' energy: -61.395 flat angles C4'-P-C4' energy: -72.515 flat angles P-C4'-P energy: -47.361 tors. eta vs tors. theta energy: -85.476 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: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -965.029757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.029757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.890813 (E_RNA) where: Base-Base interactions energy: -660.929 where: short stacking energy: -264.143 Base-Backbone interact. energy: -1.736 local terms energy: -304.226359 where: bonds (distance) C4'-P energy: -56.538 bonds (distance) P-C4' energy: -58.053 flat angles C4'-P-C4' energy: -72.279 flat angles P-C4'-P energy: -46.062 tors. eta vs tors. theta energy: -71.295 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -920.328190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.328190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.933669 (E_RNA) where: Base-Base interactions energy: -631.154 where: short stacking energy: -272.499 Base-Backbone interact. energy: -0.328 local terms energy: -291.451453 where: bonds (distance) C4'-P energy: -54.512 bonds (distance) P-C4' energy: -58.846 flat angles C4'-P-C4' energy: -63.362 flat angles P-C4'-P energy: -36.680 tors. eta vs tors. theta energy: -78.052 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -928.268833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.268833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.935613 (E_RNA) where: Base-Base interactions energy: -638.230 where: short stacking energy: -288.291 Base-Backbone interact. energy: 0.101 local terms energy: -295.806647 where: bonds (distance) C4'-P energy: -55.406 bonds (distance) P-C4' energy: -59.038 flat angles C4'-P-C4' energy: -52.302 flat angles P-C4'-P energy: -41.378 tors. eta vs tors. theta energy: -87.682 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: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -866.514956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.514956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.600595 (E_RNA) where: Base-Base interactions energy: -590.442 where: short stacking energy: -250.408 Base-Backbone interact. energy: -0.461 local terms energy: -276.697737 where: bonds (distance) C4'-P energy: -59.323 bonds (distance) P-C4' energy: -48.944 flat angles C4'-P-C4' energy: -62.107 flat angles P-C4'-P energy: -36.495 tors. eta vs tors. theta energy: -69.829 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: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -800.606116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.606116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.717131 (E_RNA) where: Base-Base interactions energy: -560.354 where: short stacking energy: -221.703 Base-Backbone interact. energy: -1.108 local terms energy: -241.255388 where: bonds (distance) C4'-P energy: -54.440 bonds (distance) P-C4' energy: -47.208 flat angles C4'-P-C4' energy: -46.124 flat angles P-C4'-P energy: -37.926 tors. eta vs tors. theta energy: -55.557 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -712.633200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.633200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.451057 (E_RNA) where: Base-Base interactions energy: -498.596 where: short stacking energy: -210.155 Base-Backbone interact. energy: -2.179 local terms energy: -214.675898 where: bonds (distance) C4'-P energy: -45.962 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -61.144 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -46.693 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: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1110.730561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.730561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.511732 (E_RNA) where: Base-Base interactions energy: -767.191 where: short stacking energy: -321.631 Base-Backbone interact. energy: -1.144 local terms energy: -344.176283 where: bonds (distance) C4'-P energy: -65.662 bonds (distance) P-C4' energy: -62.175 flat angles C4'-P-C4' energy: -68.653 flat angles P-C4'-P energy: -53.985 tors. eta vs tors. theta energy: -93.701 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: 2, replica: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1134.303493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.303493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.522648 (E_RNA) where: Base-Base interactions energy: -795.866 where: short stacking energy: -331.518 Base-Backbone interact. energy: -0.323 local terms energy: -344.333312 where: bonds (distance) C4'-P energy: -69.104 bonds (distance) P-C4' energy: -58.955 flat angles C4'-P-C4' energy: -75.230 flat angles P-C4'-P energy: -42.338 tors. eta vs tors. theta energy: -98.707 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: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1083.434152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.434152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.384064 (E_RNA) where: Base-Base interactions energy: -774.649 where: short stacking energy: -301.949 Base-Backbone interact. energy: 1.134 local terms energy: -316.868538 where: bonds (distance) C4'-P energy: -64.873 bonds (distance) P-C4' energy: -51.262 flat angles C4'-P-C4' energy: -67.076 flat angles P-C4'-P energy: -51.844 tors. eta vs tors. theta energy: -81.813 Dist. restrs. and SS energy: 6.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1020.404228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.404228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.197784 (E_RNA) where: Base-Base interactions energy: -714.243 where: short stacking energy: -304.155 Base-Backbone interact. energy: -0.511 local terms energy: -307.443129 where: bonds (distance) C4'-P energy: -51.203 bonds (distance) P-C4' energy: -48.385 flat angles C4'-P-C4' energy: -66.639 flat angles P-C4'-P energy: -48.025 tors. eta vs tors. theta energy: -93.191 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: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -970.286838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.286838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.713246 (E_RNA) where: Base-Base interactions energy: -662.764 where: short stacking energy: -287.526 Base-Backbone interact. energy: -0.910 local terms energy: -308.039374 where: bonds (distance) C4'-P energy: -55.063 bonds (distance) P-C4' energy: -57.561 flat angles C4'-P-C4' energy: -61.751 flat angles P-C4'-P energy: -45.552 tors. eta vs tors. theta energy: -88.113 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: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -929.063168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.063168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.346726 (E_RNA) where: Base-Base interactions energy: -653.106 where: short stacking energy: -268.519 Base-Backbone interact. energy: -1.376 local terms energy: -281.865054 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -57.720 flat angles C4'-P-C4' energy: -59.200 flat angles P-C4'-P energy: -48.545 tors. eta vs tors. theta energy: -72.908 Dist. restrs. and SS energy: 7.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -909.676587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.676587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.978547 (E_RNA) where: Base-Base interactions energy: -605.307 where: short stacking energy: -253.824 Base-Backbone interact. energy: -0.137 local terms energy: -306.534212 where: bonds (distance) C4'-P energy: -64.560 bonds (distance) P-C4' energy: -54.083 flat angles C4'-P-C4' energy: -67.932 flat angles P-C4'-P energy: -49.507 tors. eta vs tors. theta energy: -70.452 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: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -852.067183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.067183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.381044 (E_RNA) where: Base-Base interactions energy: -585.771 where: short stacking energy: -245.183 Base-Backbone interact. energy: -1.563 local terms energy: -265.047440 where: bonds (distance) C4'-P energy: -56.139 bonds (distance) P-C4' energy: -52.842 flat angles C4'-P-C4' energy: -59.005 flat angles P-C4'-P energy: -42.895 tors. eta vs tors. theta energy: -54.167 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -786.809256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.809256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.930957 (E_RNA) where: Base-Base interactions energy: -558.564 where: short stacking energy: -226.556 Base-Backbone interact. energy: -0.105 local terms energy: -234.262688 where: bonds (distance) C4'-P energy: -41.992 bonds (distance) P-C4' energy: -50.687 flat angles C4'-P-C4' energy: -53.246 flat angles P-C4'-P energy: -34.343 tors. eta vs tors. theta energy: -53.995 Dist. restrs. and SS energy: 6.122 (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: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -708.034865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.034865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.697324 (E_RNA) where: Base-Base interactions energy: -468.541 where: short stacking energy: -189.288 Base-Backbone interact. energy: 0.092 local terms energy: -245.248249 where: bonds (distance) C4'-P energy: -65.588 bonds (distance) P-C4' energy: -60.247 flat angles C4'-P-C4' energy: -49.485 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 5.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1164.184919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.184919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.706968 (E_RNA) where: Base-Base interactions energy: -817.543 where: short stacking energy: -343.872 Base-Backbone interact. energy: -0.390 local terms energy: -351.774286 where: bonds (distance) C4'-P energy: -63.229 bonds (distance) P-C4' energy: -66.459 flat angles C4'-P-C4' energy: -75.663 flat angles P-C4'-P energy: -41.206 tors. eta vs tors. theta energy: -105.218 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: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1079.264512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.264512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.223049 (E_RNA) where: Base-Base interactions energy: -737.087 where: short stacking energy: -329.158 Base-Backbone interact. energy: -0.973 local terms energy: -346.162922 where: bonds (distance) C4'-P energy: -53.897 bonds (distance) P-C4' energy: -64.448 flat angles C4'-P-C4' energy: -76.178 flat angles P-C4'-P energy: -51.131 tors. eta vs tors. theta energy: -100.508 Dist. restrs. and SS energy: 4.959 (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: 252 Temperature: 1.000000 Total energy: -1084.257770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.257770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.202571 (E_RNA) where: Base-Base interactions energy: -765.894 where: short stacking energy: -305.923 Base-Backbone interact. energy: 2.054 local terms energy: -326.362515 where: bonds (distance) C4'-P energy: -57.379 bonds (distance) P-C4' energy: -61.817 flat angles C4'-P-C4' energy: -71.088 flat angles P-C4'-P energy: -45.606 tors. eta vs tors. theta energy: -90.472 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: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1022.500408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.500408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.423444 (E_RNA) where: Base-Base interactions energy: -713.159 where: short stacking energy: -303.010 Base-Backbone interact. energy: -2.033 local terms energy: -309.231760 where: bonds (distance) C4'-P energy: -53.925 bonds (distance) P-C4' energy: -62.998 flat angles C4'-P-C4' energy: -65.965 flat angles P-C4'-P energy: -39.529 tors. eta vs tors. theta energy: -86.815 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: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -933.599986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.599986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.285994 (E_RNA) where: Base-Base interactions energy: -656.815 where: short stacking energy: -283.001 Base-Backbone interact. energy: -0.494 local terms energy: -282.976790 where: bonds (distance) C4'-P energy: -58.700 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -60.666 flat angles P-C4'-P energy: -43.450 tors. eta vs tors. theta energy: -71.840 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: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -895.486142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.486142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.952488 (E_RNA) where: Base-Base interactions energy: -597.171 where: short stacking energy: -264.485 Base-Backbone interact. energy: 2.843 local terms energy: -301.624496 where: bonds (distance) C4'-P energy: -49.535 bonds (distance) P-C4' energy: -62.548 flat angles C4'-P-C4' energy: -67.973 flat angles P-C4'-P energy: -45.032 tors. eta vs tors. theta energy: -76.536 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: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -825.416580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.416580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.624029 (E_RNA) where: Base-Base interactions energy: -550.400 where: short stacking energy: -214.644 Base-Backbone interact. energy: -1.989 local terms energy: -274.235652 where: bonds (distance) C4'-P energy: -59.398 bonds (distance) P-C4' energy: -54.622 flat angles C4'-P-C4' energy: -55.805 flat angles P-C4'-P energy: -38.175 tors. eta vs tors. theta energy: -66.236 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: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -867.505410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.505410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.914604 (E_RNA) where: Base-Base interactions energy: -598.311 where: short stacking energy: -260.228 Base-Backbone interact. energy: -1.211 local terms energy: -269.393014 where: bonds (distance) C4'-P energy: -53.747 bonds (distance) P-C4' energy: -54.358 flat angles C4'-P-C4' energy: -60.192 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -71.511 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -754.348884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.348884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.518879 (E_RNA) where: Base-Base interactions energy: -509.935 where: short stacking energy: -217.031 Base-Backbone interact. energy: -0.651 local terms energy: -244.932617 where: bonds (distance) C4'-P energy: -57.826 bonds (distance) P-C4' energy: -56.739 flat angles C4'-P-C4' energy: -49.514 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -52.056 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -684.935867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.935867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.549711 (E_RNA) where: Base-Base interactions energy: -449.070 where: short stacking energy: -196.076 Base-Backbone interact. energy: 6.204 local terms energy: -246.683689 where: bonds (distance) C4'-P energy: -54.264 bonds (distance) P-C4' energy: -55.563 flat angles C4'-P-C4' energy: -49.773 flat angles P-C4'-P energy: -41.195 tors. eta vs tors. theta energy: -45.887 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: 253 Temperature: 0.900000 Total energy: -1164.429272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.429272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.583656 (E_RNA) where: Base-Base interactions energy: -808.998 where: short stacking energy: -341.907 Base-Backbone interact. energy: -1.228 local terms energy: -361.357385 where: bonds (distance) C4'-P energy: -62.721 bonds (distance) P-C4' energy: -73.117 flat angles C4'-P-C4' energy: -74.951 flat angles P-C4'-P energy: -50.567 tors. eta vs tors. theta energy: -100.002 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: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1082.640238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.640238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.949743 (E_RNA) where: Base-Base interactions energy: -743.727 where: short stacking energy: -311.519 Base-Backbone interact. energy: 3.752 local terms energy: -345.975508 where: bonds (distance) C4'-P energy: -59.847 bonds (distance) P-C4' energy: -67.275 flat angles C4'-P-C4' energy: -66.977 flat angles P-C4'-P energy: -52.087 tors. eta vs tors. theta energy: -99.790 Dist. restrs. and SS energy: 3.310 (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: 253 Temperature: 1.000000 Total energy: -1056.787098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.787098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.364493 (E_RNA) where: Base-Base interactions energy: -745.483 where: short stacking energy: -309.428 Base-Backbone interact. energy: -1.617 local terms energy: -316.264345 where: bonds (distance) C4'-P energy: -55.998 bonds (distance) P-C4' energy: -53.482 flat angles C4'-P-C4' energy: -75.299 flat angles P-C4'-P energy: -48.439 tors. eta vs tors. theta energy: -83.046 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: 4, replica: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1022.316024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.316024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.974322 (E_RNA) where: Base-Base interactions energy: -697.186 where: short stacking energy: -301.890 Base-Backbone interact. energy: 1.054 local terms energy: -327.842557 where: bonds (distance) C4'-P energy: -62.124 bonds (distance) P-C4' energy: -58.805 flat angles C4'-P-C4' energy: -71.604 flat angles P-C4'-P energy: -45.676 tors. eta vs tors. theta energy: -89.634 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -932.125541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.125541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.304003 (E_RNA) where: Base-Base interactions energy: -643.335 where: short stacking energy: -282.956 Base-Backbone interact. energy: -0.800 local terms energy: -295.168865 where: bonds (distance) C4'-P energy: -52.203 bonds (distance) P-C4' energy: -58.880 flat angles C4'-P-C4' energy: -67.563 flat angles P-C4'-P energy: -39.435 tors. eta vs tors. theta energy: -77.088 Dist. restrs. and SS energy: 7.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -904.255834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.255834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.893205 (E_RNA) where: Base-Base interactions energy: -615.070 where: short stacking energy: -274.863 Base-Backbone interact. energy: -1.122 local terms energy: -288.702179 where: bonds (distance) C4'-P energy: -55.450 bonds (distance) P-C4' energy: -61.206 flat angles C4'-P-C4' energy: -61.051 flat angles P-C4'-P energy: -43.021 tors. eta vs tors. theta energy: -67.974 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: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -840.495468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.495468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.728323 (E_RNA) where: Base-Base interactions energy: -563.458 where: short stacking energy: -246.781 Base-Backbone interact. energy: -0.901 local terms energy: -278.369592 where: bonds (distance) C4'-P energy: -57.580 bonds (distance) P-C4' energy: -51.024 flat angles C4'-P-C4' energy: -65.565 flat angles P-C4'-P energy: -41.676 tors. eta vs tors. theta energy: -62.524 Dist. restrs. and SS energy: 2.233 (S_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: 253 Temperature: 1.250000 Total energy: -798.194352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.194352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.978727 (E_RNA) where: Base-Base interactions energy: -547.672 where: short stacking energy: -240.518 Base-Backbone interact. energy: -0.739 local terms energy: -251.567833 where: bonds (distance) C4'-P energy: -54.489 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -50.736 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -64.515 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: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -838.476148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.476148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.694504 (E_RNA) where: Base-Base interactions energy: -575.076 where: short stacking energy: -232.647 Base-Backbone interact. energy: -0.206 local terms energy: -265.412886 where: bonds (distance) C4'-P energy: -51.439 bonds (distance) P-C4' energy: -58.295 flat angles C4'-P-C4' energy: -57.942 flat angles P-C4'-P energy: -38.807 tors. eta vs tors. theta energy: -58.930 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: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -693.373587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.373587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.018223 (E_RNA) where: Base-Base interactions energy: -464.961 where: short stacking energy: -189.500 Base-Backbone interact. energy: -0.642 local terms energy: -232.414888 where: bonds (distance) C4'-P energy: -58.903 bonds (distance) P-C4' energy: -53.496 flat angles C4'-P-C4' energy: -52.342 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 4.645 (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: 254 Temperature: 0.900000 Total energy: -1165.798435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.798435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.452500 (E_RNA) where: Base-Base interactions energy: -799.139 where: short stacking energy: -344.754 Base-Backbone interact. energy: -0.251 local terms energy: -372.062779 where: bonds (distance) C4'-P energy: -66.749 bonds (distance) P-C4' energy: -63.660 flat angles C4'-P-C4' energy: -75.106 flat angles P-C4'-P energy: -55.655 tors. eta vs tors. theta energy: -110.894 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: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1116.201709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.201709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.773902 (E_RNA) where: Base-Base interactions energy: -775.566 where: short stacking energy: -311.441 Base-Backbone interact. energy: -1.245 local terms energy: -340.962958 where: bonds (distance) C4'-P energy: -66.340 bonds (distance) P-C4' energy: -68.803 flat angles C4'-P-C4' energy: -68.029 flat angles P-C4'-P energy: -51.241 tors. eta vs tors. theta energy: -86.550 Dist. restrs. and SS energy: 1.572 (S_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: 254 Temperature: 1.000000 Total energy: -1041.387738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.387738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.619953 (E_RNA) where: Base-Base interactions energy: -714.669 where: short stacking energy: -277.674 Base-Backbone interact. energy: -1.911 local terms energy: -330.039956 where: bonds (distance) C4'-P energy: -60.550 bonds (distance) P-C4' energy: -70.197 flat angles C4'-P-C4' energy: -68.815 flat angles P-C4'-P energy: -47.105 tors. eta vs tors. theta energy: -83.373 Dist. restrs. and SS energy: 5.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1016.009827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.009827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.823119 (E_RNA) where: Base-Base interactions energy: -690.587 where: short stacking energy: -294.587 Base-Backbone interact. energy: -0.086 local terms energy: -327.149979 where: bonds (distance) C4'-P energy: -59.731 bonds (distance) P-C4' energy: -66.962 flat angles C4'-P-C4' energy: -67.699 flat angles P-C4'-P energy: -50.982 tors. eta vs tors. theta energy: -81.777 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: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -940.791554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.791554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.839040 (E_RNA) where: Base-Base interactions energy: -652.962 where: short stacking energy: -286.670 Base-Backbone interact. energy: -0.263 local terms energy: -292.614695 where: bonds (distance) C4'-P energy: -50.836 bonds (distance) P-C4' energy: -68.472 flat angles C4'-P-C4' energy: -65.937 flat angles P-C4'-P energy: -36.257 tors. eta vs tors. theta energy: -71.113 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: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -918.889875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.889875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.572758 (E_RNA) where: Base-Base interactions energy: -619.904 where: short stacking energy: -255.850 Base-Backbone interact. energy: -0.829 local terms energy: -298.840219 where: bonds (distance) C4'-P energy: -56.219 bonds (distance) P-C4' energy: -58.932 flat angles C4'-P-C4' energy: -68.661 flat angles P-C4'-P energy: -39.042 tors. eta vs tors. theta energy: -75.987 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: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -869.232625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.232625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.909589 (E_RNA) where: Base-Base interactions energy: -593.552 where: short stacking energy: -246.520 Base-Backbone interact. energy: -0.002 local terms energy: -281.356189 where: bonds (distance) C4'-P energy: -53.001 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -68.070 flat angles P-C4'-P energy: -43.884 tors. eta vs tors. theta energy: -70.267 Dist. restrs. and SS energy: 5.677 (S_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: 254 Temperature: 1.250000 Total energy: -852.314215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.314215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.630642 (E_RNA) where: Base-Base interactions energy: -559.237 where: short stacking energy: -237.405 Base-Backbone interact. energy: -0.691 local terms energy: -294.703171 where: bonds (distance) C4'-P energy: -72.440 bonds (distance) P-C4' energy: -56.737 flat angles C4'-P-C4' energy: -62.472 flat angles P-C4'-P energy: -38.768 tors. eta vs tors. theta energy: -64.286 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -823.487370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.487370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.973390 (E_RNA) where: Base-Base interactions energy: -569.944 where: short stacking energy: -229.318 Base-Backbone interact. energy: -0.528 local terms energy: -255.501008 where: bonds (distance) C4'-P energy: -45.457 bonds (distance) P-C4' energy: -60.809 flat angles C4'-P-C4' energy: -52.004 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -64.333 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -701.154653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.154653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.777935 (E_RNA) where: Base-Base interactions energy: -479.403 where: short stacking energy: -195.393 Base-Backbone interact. energy: 0.715 local terms energy: -226.089353 where: bonds (distance) C4'-P energy: -50.003 bonds (distance) P-C4' energy: -54.320 flat angles C4'-P-C4' energy: -59.201 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -32.181 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1152.110074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.110074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.070259 (E_RNA) where: Base-Base interactions energy: -812.353 where: short stacking energy: -345.624 Base-Backbone interact. energy: -0.615 local terms energy: -346.101972 where: bonds (distance) C4'-P energy: -61.213 bonds (distance) P-C4' energy: -57.272 flat angles C4'-P-C4' energy: -73.627 flat angles P-C4'-P energy: -50.754 tors. eta vs tors. theta energy: -103.237 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: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1108.476029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.476029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.401822 (E_RNA) where: Base-Base interactions energy: -770.854 where: short stacking energy: -300.445 Base-Backbone interact. energy: -1.025 local terms energy: -338.522413 where: bonds (distance) C4'-P energy: -59.881 bonds (distance) P-C4' energy: -61.361 flat angles C4'-P-C4' energy: -77.452 flat angles P-C4'-P energy: -49.068 tors. eta vs tors. theta energy: -90.760 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: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1064.327555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.327555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.650860 (E_RNA) where: Base-Base interactions energy: -736.286 where: short stacking energy: -313.541 Base-Backbone interact. energy: -2.696 local terms energy: -330.669232 where: bonds (distance) C4'-P energy: -56.729 bonds (distance) P-C4' energy: -72.240 flat angles C4'-P-C4' energy: -71.175 flat angles P-C4'-P energy: -47.974 tors. eta vs tors. theta energy: -82.552 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: 4, replica: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1030.629154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.629154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.612423 (E_RNA) where: Base-Base interactions energy: -708.233 where: short stacking energy: -299.673 Base-Backbone interact. energy: -2.649 local terms energy: -321.730354 where: bonds (distance) C4'-P energy: -48.291 bonds (distance) P-C4' energy: -65.134 flat angles C4'-P-C4' energy: -64.406 flat angles P-C4'-P energy: -50.783 tors. eta vs tors. theta energy: -93.117 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: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -977.007578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.007578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.866485 (E_RNA) where: Base-Base interactions energy: -670.157 where: short stacking energy: -298.126 Base-Backbone interact. energy: 0.349 local terms energy: -313.059091 where: bonds (distance) C4'-P energy: -50.321 bonds (distance) P-C4' energy: -64.883 flat angles C4'-P-C4' energy: -68.811 flat angles P-C4'-P energy: -46.998 tors. eta vs tors. theta energy: -82.047 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: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -912.539344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.539344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.219866 (E_RNA) where: Base-Base interactions energy: -613.817 where: short stacking energy: -265.164 Base-Backbone interact. energy: 1.226 local terms energy: -300.628456 where: bonds (distance) C4'-P energy: -59.673 bonds (distance) P-C4' energy: -58.639 flat angles C4'-P-C4' energy: -64.386 flat angles P-C4'-P energy: -38.502 tors. eta vs tors. theta energy: -79.428 Dist. restrs. and SS energy: 0.681 (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: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -883.164418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.164418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.862706 (E_RNA) where: Base-Base interactions energy: -605.085 where: short stacking energy: -263.001 Base-Backbone interact. energy: -0.432 local terms energy: -278.346561 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -62.365 flat angles C4'-P-C4' energy: -63.315 flat angles P-C4'-P energy: -42.243 tors. eta vs tors. theta energy: -66.262 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: 8, replica: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -848.845024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.845024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.811580 (E_RNA) where: Base-Base interactions energy: -580.770 where: short stacking energy: -237.935 Base-Backbone interact. energy: -0.527 local terms energy: -269.514266 where: bonds (distance) C4'-P energy: -54.833 bonds (distance) P-C4' energy: -56.341 flat angles C4'-P-C4' energy: -61.291 flat angles P-C4'-P energy: -39.890 tors. eta vs tors. theta energy: -57.158 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: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -774.935473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.935473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.198783 (E_RNA) where: Base-Base interactions energy: -521.091 where: short stacking energy: -230.136 Base-Backbone interact. energy: -0.923 local terms energy: -257.184650 where: bonds (distance) C4'-P energy: -42.988 bonds (distance) P-C4' energy: -56.822 flat angles C4'-P-C4' energy: -63.318 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -63.031 Dist. restrs. and SS energy: 4.263 (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: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -696.368387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.368387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.629416 (E_RNA) where: Base-Base interactions energy: -474.950 where: short stacking energy: -192.392 Base-Backbone interact. energy: 0.009 local terms energy: -226.688968 where: bonds (distance) C4'-P energy: -48.555 bonds (distance) P-C4' energy: -59.916 flat angles C4'-P-C4' energy: -55.411 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -33.343 Dist. restrs. and SS energy: 5.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1179.579087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.579087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.782197 (E_RNA) where: Base-Base interactions energy: -817.002 where: short stacking energy: -349.349 Base-Backbone interact. energy: -1.942 local terms energy: -367.838442 where: bonds (distance) C4'-P energy: -70.053 bonds (distance) P-C4' energy: -65.467 flat angles C4'-P-C4' energy: -77.823 flat angles P-C4'-P energy: -50.146 tors. eta vs tors. theta energy: -104.350 Dist. restrs. and SS energy: 7.203 (S_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: 256 Temperature: 0.950000 Total energy: -1069.179495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.179495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.741752 (E_RNA) where: Base-Base interactions energy: -726.918 where: short stacking energy: -283.229 Base-Backbone interact. energy: -0.709 local terms energy: -343.114808 where: bonds (distance) C4'-P energy: -67.854 bonds (distance) P-C4' energy: -70.786 flat angles C4'-P-C4' energy: -72.795 flat angles P-C4'-P energy: -49.439 tors. eta vs tors. theta energy: -82.241 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: 3, replica: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1038.354653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.354653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.720976 (E_RNA) where: Base-Base interactions energy: -716.107 where: short stacking energy: -285.211 Base-Backbone interact. energy: -2.143 local terms energy: -325.471134 where: bonds (distance) C4'-P energy: -66.924 bonds (distance) P-C4' energy: -57.821 flat angles C4'-P-C4' energy: -68.936 flat angles P-C4'-P energy: -50.080 tors. eta vs tors. theta energy: -81.710 Dist. restrs. and SS energy: 5.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1014.318086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.318086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.060762 (E_RNA) where: Base-Base interactions energy: -688.842 where: short stacking energy: -286.953 Base-Backbone interact. energy: 0.202 local terms energy: -327.421089 where: bonds (distance) C4'-P energy: -56.791 bonds (distance) P-C4' energy: -64.693 flat angles C4'-P-C4' energy: -61.593 flat angles P-C4'-P energy: -51.506 tors. eta vs tors. theta energy: -92.838 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -983.099138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.099138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.530294 (E_RNA) where: Base-Base interactions energy: -660.459 where: short stacking energy: -282.152 Base-Backbone interact. energy: -1.245 local terms energy: -327.825826 where: bonds (distance) C4'-P energy: -54.122 bonds (distance) P-C4' energy: -70.166 flat angles C4'-P-C4' energy: -66.306 flat angles P-C4'-P energy: -54.001 tors. eta vs tors. theta energy: -83.232 Dist. restrs. and SS energy: 6.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -899.184397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.184397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.256736 (E_RNA) where: Base-Base interactions energy: -595.874 where: short stacking energy: -257.356 Base-Backbone interact. energy: -0.492 local terms energy: -306.890445 where: bonds (distance) C4'-P energy: -58.349 bonds (distance) P-C4' energy: -60.892 flat angles C4'-P-C4' energy: -70.168 flat angles P-C4'-P energy: -39.852 tors. eta vs tors. theta energy: -77.629 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: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -879.933900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.933900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.116156 (E_RNA) where: Base-Base interactions energy: -580.110 where: short stacking energy: -242.871 Base-Backbone interact. energy: -0.989 local terms energy: -301.016575 where: bonds (distance) C4'-P energy: -62.017 bonds (distance) P-C4' energy: -58.380 flat angles C4'-P-C4' energy: -68.163 flat angles P-C4'-P energy: -43.277 tors. eta vs tors. theta energy: -69.180 Dist. restrs. and SS energy: 2.182 (S_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: 256 Temperature: 1.250000 Total energy: -844.755381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.755381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.754628 (E_RNA) where: Base-Base interactions energy: -576.584 where: short stacking energy: -255.505 Base-Backbone interact. energy: -0.553 local terms energy: -268.617098 where: bonds (distance) C4'-P energy: -52.039 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -64.436 flat angles P-C4'-P energy: -37.392 tors. eta vs tors. theta energy: -66.333 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: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -794.355378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.355378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.484002 (E_RNA) where: Base-Base interactions energy: -543.514 where: short stacking energy: -231.120 Base-Backbone interact. energy: -1.482 local terms energy: -252.487693 where: bonds (distance) C4'-P energy: -46.884 bonds (distance) P-C4' energy: -46.798 flat angles C4'-P-C4' energy: -59.826 flat angles P-C4'-P energy: -41.686 tors. eta vs tors. theta energy: -57.293 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -692.421240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.421240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.841822 (E_RNA) where: Base-Base interactions energy: -489.480 where: short stacking energy: -198.956 Base-Backbone interact. energy: 4.978 local terms energy: -210.340650 where: bonds (distance) C4'-P energy: -53.842 bonds (distance) P-C4' energy: -52.553 flat angles C4'-P-C4' energy: -44.529 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -31.351 Dist. restrs. and SS energy: 2.421 (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: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1166.969117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.969117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.314018 (E_RNA) where: Base-Base interactions energy: -807.593 where: short stacking energy: -341.112 Base-Backbone interact. energy: -1.133 local terms energy: -363.587988 where: bonds (distance) C4'-P energy: -61.186 bonds (distance) P-C4' energy: -70.514 flat angles C4'-P-C4' energy: -73.072 flat angles P-C4'-P energy: -53.366 tors. eta vs tors. theta energy: -105.451 Dist. restrs. and SS energy: 5.345 (S_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: 257 Temperature: 0.950000 Total energy: -1082.855006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.855006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.144530 (E_RNA) where: Base-Base interactions energy: -747.016 where: short stacking energy: -314.392 Base-Backbone interact. energy: -0.132 local terms energy: -336.995911 where: bonds (distance) C4'-P energy: -61.811 bonds (distance) P-C4' energy: -60.392 flat angles C4'-P-C4' energy: -74.393 flat angles P-C4'-P energy: -52.199 tors. eta vs tors. theta energy: -88.201 Dist. restrs. and SS energy: 1.290 (S_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: 257 Temperature: 1.000000 Total energy: -1042.142254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.142254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.720582 (E_RNA) where: Base-Base interactions energy: -735.257 where: short stacking energy: -297.783 Base-Backbone interact. energy: -1.691 local terms energy: -310.772839 where: bonds (distance) C4'-P energy: -61.295 bonds (distance) P-C4' energy: -65.333 flat angles C4'-P-C4' energy: -68.057 flat angles P-C4'-P energy: -37.055 tors. eta vs tors. theta energy: -79.032 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: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1015.106402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.106402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.739089 (E_RNA) where: Base-Base interactions energy: -703.574 where: short stacking energy: -292.740 Base-Backbone interact. energy: -0.658 local terms energy: -312.507416 where: bonds (distance) C4'-P energy: -55.167 bonds (distance) P-C4' energy: -61.970 flat angles C4'-P-C4' energy: -68.816 flat angles P-C4'-P energy: -47.300 tors. eta vs tors. theta energy: -79.254 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: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -961.273221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.273221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.189595 (E_RNA) where: Base-Base interactions energy: -645.513 where: short stacking energy: -299.972 Base-Backbone interact. energy: -0.516 local terms energy: -321.160165 where: bonds (distance) C4'-P energy: -63.210 bonds (distance) P-C4' energy: -59.726 flat angles C4'-P-C4' energy: -61.340 flat angles P-C4'-P energy: -44.407 tors. eta vs tors. theta energy: -92.477 Dist. restrs. and SS energy: 5.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -911.116887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.116887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.067465 (E_RNA) where: Base-Base interactions energy: -626.765 where: short stacking energy: -274.762 Base-Backbone interact. energy: -0.196 local terms energy: -287.106164 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -66.241 flat angles C4'-P-C4' energy: -54.027 flat angles P-C4'-P energy: -48.781 tors. eta vs tors. theta energy: -77.947 Dist. restrs. and SS energy: 2.951 (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: 257 Temperature: 1.200000 Total energy: -869.511427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.511427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.387556 (E_RNA) where: Base-Base interactions energy: -600.914 where: short stacking energy: -269.273 Base-Backbone interact. energy: -1.278 local terms energy: -271.195357 where: bonds (distance) C4'-P energy: -47.856 bonds (distance) P-C4' energy: -59.545 flat angles C4'-P-C4' energy: -61.588 flat angles P-C4'-P energy: -41.261 tors. eta vs tors. theta energy: -60.945 Dist. restrs. and SS energy: 3.876 (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: 257 Temperature: 1.250000 Total energy: -837.278398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.278398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.592430 (E_RNA) where: Base-Base interactions energy: -573.284 where: short stacking energy: -263.650 Base-Backbone interact. energy: 0.968 local terms energy: -265.275967 where: bonds (distance) C4'-P energy: -43.278 bonds (distance) P-C4' energy: -59.678 flat angles C4'-P-C4' energy: -52.436 flat angles P-C4'-P energy: -45.754 tors. eta vs tors. theta energy: -64.131 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -784.625913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.625913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.729349 (E_RNA) where: Base-Base interactions energy: -533.923 where: short stacking energy: -224.916 Base-Backbone interact. energy: 0.621 local terms energy: -256.427625 where: bonds (distance) C4'-P energy: -58.545 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -63.707 flat angles P-C4'-P energy: -42.242 tors. eta vs tors. theta energy: -46.786 Dist. restrs. and SS energy: 5.103 (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: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -698.930463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.930463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.152665 (E_RNA) where: Base-Base interactions energy: -463.819 where: short stacking energy: -197.267 Base-Backbone interact. energy: 0.061 local terms energy: -244.395135 where: bonds (distance) C4'-P energy: -57.802 bonds (distance) P-C4' energy: -54.784 flat angles C4'-P-C4' energy: -55.571 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 9.222 (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: 258 Temperature: 0.900000 Total energy: -1167.825393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.825393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.587038 (E_RNA) where: Base-Base interactions energy: -823.124 where: short stacking energy: -336.137 Base-Backbone interact. energy: 0.915 local terms energy: -352.378141 where: bonds (distance) C4'-P energy: -59.533 bonds (distance) P-C4' energy: -58.765 flat angles C4'-P-C4' energy: -74.984 flat angles P-C4'-P energy: -54.766 tors. eta vs tors. theta energy: -104.331 Dist. restrs. and SS energy: 6.762 (S_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: 258 Temperature: 0.950000 Total energy: -1087.908743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.908743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.476821 (E_RNA) where: Base-Base interactions energy: -749.025 where: short stacking energy: -305.024 Base-Backbone interact. energy: -0.537 local terms energy: -339.914139 where: bonds (distance) C4'-P energy: -66.828 bonds (distance) P-C4' energy: -59.444 flat angles C4'-P-C4' energy: -78.886 flat angles P-C4'-P energy: -43.344 tors. eta vs tors. theta energy: -91.412 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: 3, replica: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1038.038322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.038322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.971764 (E_RNA) where: Base-Base interactions energy: -740.291 where: short stacking energy: -324.832 Base-Backbone interact. energy: 3.242 local terms energy: -307.922859 where: bonds (distance) C4'-P energy: -57.093 bonds (distance) P-C4' energy: -55.346 flat angles C4'-P-C4' energy: -61.043 flat angles P-C4'-P energy: -42.511 tors. eta vs tors. theta energy: -91.930 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: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1039.169017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.169017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.741526 (E_RNA) where: Base-Base interactions energy: -718.657 where: short stacking energy: -296.958 Base-Backbone interact. energy: -1.251 local terms energy: -320.833649 where: bonds (distance) C4'-P energy: -55.513 bonds (distance) P-C4' energy: -60.349 flat angles C4'-P-C4' energy: -68.132 flat angles P-C4'-P energy: -45.097 tors. eta vs tors. theta energy: -91.743 Dist. restrs. and SS energy: 1.573 (S_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: 258 Temperature: 1.100000 Total energy: -971.380981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.380981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.233065 (E_RNA) where: Base-Base interactions energy: -651.331 where: short stacking energy: -272.468 Base-Backbone interact. energy: -1.008 local terms energy: -322.894307 where: bonds (distance) C4'-P energy: -65.013 bonds (distance) P-C4' energy: -62.182 flat angles C4'-P-C4' energy: -68.456 flat angles P-C4'-P energy: -46.677 tors. eta vs tors. theta energy: -80.566 Dist. restrs. and SS energy: 3.852 (S_DIST_RNA) chem. 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: -922.221841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.221841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.265955 (E_RNA) where: Base-Base interactions energy: -629.293 where: short stacking energy: -269.341 Base-Backbone interact. energy: -0.872 local terms energy: -300.100534 where: bonds (distance) C4'-P energy: -60.100 bonds (distance) P-C4' energy: -67.195 flat angles C4'-P-C4' energy: -63.583 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -75.680 Dist. restrs. and SS energy: 8.044 (S_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: -858.074481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.074481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.262435 (E_RNA) where: Base-Base interactions energy: -591.999 where: short stacking energy: -256.220 Base-Backbone interact. energy: 1.093 local terms energy: -271.356632 where: bonds (distance) C4'-P energy: -55.598 bonds (distance) P-C4' energy: -54.038 flat angles C4'-P-C4' energy: -64.627 flat angles P-C4'-P energy: -36.779 tors. eta vs tors. theta energy: -60.314 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: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -843.406396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.406396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.188516 (E_RNA) where: Base-Base interactions energy: -576.387 where: short stacking energy: -245.040 Base-Backbone interact. energy: -1.441 local terms energy: -272.360162 where: bonds (distance) C4'-P energy: -54.052 bonds (distance) P-C4' energy: -53.517 flat angles C4'-P-C4' energy: -56.030 flat angles P-C4'-P energy: -37.373 tors. eta vs tors. theta energy: -71.388 Dist. restrs. and SS energy: 6.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -741.457068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.457068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.358946 (E_RNA) where: Base-Base interactions energy: -529.104 where: short stacking energy: -225.430 Base-Backbone interact. energy: 4.008 local terms energy: -221.262543 where: bonds (distance) C4'-P energy: -45.608 bonds (distance) P-C4' energy: -50.689 flat angles C4'-P-C4' energy: -51.303 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: 4.902 (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: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -722.012667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.012667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.540888 (E_RNA) where: Base-Base interactions energy: -481.195 where: short stacking energy: -204.341 Base-Backbone interact. energy: 4.247 local terms energy: -249.593132 where: bonds (distance) C4'-P energy: -51.377 bonds (distance) P-C4' energy: -50.389 flat angles C4'-P-C4' energy: -67.000 flat angles P-C4'-P energy: -36.724 tors. eta vs tors. theta energy: -44.103 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: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1162.760766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.760766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.472791 (E_RNA) where: Base-Base interactions energy: -808.848 where: short stacking energy: -342.951 Base-Backbone interact. energy: -0.457 local terms energy: -359.168172 where: bonds (distance) C4'-P energy: -59.170 bonds (distance) P-C4' energy: -68.468 flat angles C4'-P-C4' energy: -74.686 flat angles P-C4'-P energy: -52.296 tors. eta vs tors. theta energy: -104.548 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: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1076.361277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.361277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.648327 (E_RNA) where: Base-Base interactions energy: -744.387 where: short stacking energy: -304.584 Base-Backbone interact. energy: 0.547 local terms energy: -334.808842 where: bonds (distance) C4'-P energy: -65.682 bonds (distance) P-C4' energy: -64.834 flat angles C4'-P-C4' energy: -66.739 flat angles P-C4'-P energy: -45.226 tors. eta vs tors. theta energy: -92.328 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: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1035.570814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.570814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.924284 (E_RNA) where: Base-Base interactions energy: -725.832 where: short stacking energy: -311.328 Base-Backbone interact. energy: -0.444 local terms energy: -315.647652 where: bonds (distance) C4'-P energy: -53.033 bonds (distance) P-C4' energy: -66.057 flat angles C4'-P-C4' energy: -70.890 flat angles P-C4'-P energy: -39.126 tors. eta vs tors. theta energy: -86.542 Dist. restrs. and SS energy: 6.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1069.473476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.473476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.447554 (E_RNA) where: Base-Base interactions energy: -742.749 where: short stacking energy: -299.903 Base-Backbone interact. energy: -0.308 local terms energy: -328.390785 where: bonds (distance) C4'-P energy: -60.299 bonds (distance) P-C4' energy: -56.716 flat angles C4'-P-C4' energy: -70.203 flat angles P-C4'-P energy: -50.479 tors. eta vs tors. theta energy: -90.694 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: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -962.186338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.186338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.042824 (E_RNA) where: Base-Base interactions energy: -660.674 where: short stacking energy: -277.369 Base-Backbone interact. energy: -0.307 local terms energy: -303.061485 where: bonds (distance) C4'-P energy: -52.707 bonds (distance) P-C4' energy: -61.339 flat angles C4'-P-C4' energy: -59.894 flat angles P-C4'-P energy: -48.999 tors. eta vs tors. theta energy: -80.123 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: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -901.924298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.924298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.953700 (E_RNA) where: Base-Base interactions energy: -623.019 where: short stacking energy: -259.227 Base-Backbone interact. energy: 1.231 local terms energy: -286.165210 where: bonds (distance) C4'-P energy: -50.175 bonds (distance) P-C4' energy: -61.828 flat angles C4'-P-C4' energy: -60.238 flat angles P-C4'-P energy: -36.590 tors. eta vs tors. theta energy: -77.334 Dist. restrs. and SS energy: 6.029 (S_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: -822.862856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.862856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.864933 (E_RNA) where: Base-Base interactions energy: -541.027 where: short stacking energy: -234.112 Base-Backbone interact. energy: -0.557 local terms energy: -283.280657 where: bonds (distance) C4'-P energy: -58.202 bonds (distance) P-C4' energy: -65.915 flat angles C4'-P-C4' energy: -60.440 flat angles P-C4'-P energy: -35.612 tors. eta vs tors. theta energy: -63.113 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -858.632108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.632108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.746859 (E_RNA) where: Base-Base interactions energy: -580.288 where: short stacking energy: -252.335 Base-Backbone interact. energy: 0.120 local terms energy: -279.578880 where: bonds (distance) C4'-P energy: -47.684 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -62.146 flat angles P-C4'-P energy: -50.575 tors. eta vs tors. theta energy: -74.849 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: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -722.476488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.476488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.518737 (E_RNA) where: Base-Base interactions energy: -492.498 where: short stacking energy: -210.895 Base-Backbone interact. energy: -0.220 local terms energy: -235.800191 where: bonds (distance) C4'-P energy: -50.651 bonds (distance) P-C4' energy: -48.982 flat angles C4'-P-C4' energy: -63.753 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -45.813 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: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -721.924038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.924038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.320847 (E_RNA) where: Base-Base interactions energy: -507.409 where: short stacking energy: -208.191 Base-Backbone interact. energy: -1.539 local terms energy: -222.372229 where: bonds (distance) C4'-P energy: -40.317 bonds (distance) P-C4' energy: -53.937 flat angles C4'-P-C4' energy: -52.524 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -44.144 Dist. restrs. and SS energy: 9.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1174.718785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.718785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.263829 (E_RNA) where: Base-Base interactions energy: -818.318 where: short stacking energy: -360.002 Base-Backbone interact. energy: -1.444 local terms energy: -360.502336 where: bonds (distance) C4'-P energy: -58.166 bonds (distance) P-C4' energy: -54.481 flat angles C4'-P-C4' energy: -83.772 flat angles P-C4'-P energy: -55.720 tors. eta vs tors. theta energy: -108.364 Dist. restrs. and SS energy: 5.545 (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: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1082.851268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.851268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.464825 (E_RNA) where: Base-Base interactions energy: -769.142 where: short stacking energy: -308.814 Base-Backbone interact. energy: -1.374 local terms energy: -313.948432 where: bonds (distance) C4'-P energy: -47.848 bonds (distance) P-C4' energy: -61.919 flat angles C4'-P-C4' energy: -72.681 flat angles P-C4'-P energy: -40.555 tors. eta vs tors. theta energy: -90.946 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: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1055.107914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.107914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.040324 (E_RNA) where: Base-Base interactions energy: -731.049 where: short stacking energy: -313.518 Base-Backbone interact. energy: -2.086 local terms energy: -323.906132 where: bonds (distance) C4'-P energy: -59.690 bonds (distance) P-C4' energy: -59.002 flat angles C4'-P-C4' energy: -74.755 flat angles P-C4'-P energy: -48.219 tors. eta vs tors. theta energy: -82.239 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: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1044.971364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.971364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.461474 (E_RNA) where: Base-Base interactions energy: -727.202 where: short stacking energy: -295.673 Base-Backbone interact. energy: -2.076 local terms energy: -322.183227 where: bonds (distance) C4'-P energy: -58.608 bonds (distance) P-C4' energy: -61.829 flat angles C4'-P-C4' energy: -71.162 flat angles P-C4'-P energy: -44.118 tors. eta vs tors. theta energy: -86.467 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: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -978.882332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.882332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.526379 (E_RNA) where: Base-Base interactions energy: -693.267 where: short stacking energy: -292.282 Base-Backbone interact. energy: -0.357 local terms energy: -286.901702 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -55.238 flat angles C4'-P-C4' energy: -63.249 flat angles P-C4'-P energy: -41.872 tors. eta vs tors. theta energy: -83.118 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: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -902.659487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.659487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.352166 (E_RNA) where: Base-Base interactions energy: -614.647 where: short stacking energy: -266.281 Base-Backbone interact. energy: -0.592 local terms energy: -293.112409 where: bonds (distance) C4'-P energy: -65.444 bonds (distance) P-C4' energy: -61.671 flat angles C4'-P-C4' energy: -60.121 flat angles P-C4'-P energy: -35.520 tors. eta vs tors. theta energy: -70.355 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: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -845.397975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.397975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.975849 (E_RNA) where: Base-Base interactions energy: -545.775 where: short stacking energy: -238.622 Base-Backbone interact. energy: -1.001 local terms energy: -299.199564 where: bonds (distance) C4'-P energy: -55.531 bonds (distance) P-C4' energy: -63.707 flat angles C4'-P-C4' energy: -65.034 flat angles P-C4'-P energy: -45.916 tors. eta vs tors. theta energy: -69.010 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: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -807.124806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.124806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.119873 (E_RNA) where: Base-Base interactions energy: -548.840 where: short stacking energy: -225.771 Base-Backbone interact. energy: 1.440 local terms energy: -262.719797 where: bonds (distance) C4'-P energy: -52.200 bonds (distance) P-C4' energy: -54.578 flat angles C4'-P-C4' energy: -64.224 flat angles P-C4'-P energy: -36.108 tors. eta vs tors. theta energy: -55.609 Dist. restrs. and SS energy: 2.995 (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: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -748.086734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.086734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.789665 (E_RNA) where: Base-Base interactions energy: -521.640 where: short stacking energy: -226.524 Base-Backbone interact. energy: 0.357 local terms energy: -242.507074 where: bonds (distance) C4'-P energy: -47.126 bonds (distance) P-C4' energy: -58.881 flat angles C4'-P-C4' energy: -48.390 flat angles P-C4'-P energy: -35.862 tors. eta vs tors. theta energy: -52.248 Dist. restrs. and SS energy: 15.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -696.318081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.318081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.424957 (E_RNA) where: Base-Base interactions energy: -484.502 where: short stacking energy: -193.278 Base-Backbone interact. energy: -0.006 local terms energy: -216.917877 where: bonds (distance) C4'-P energy: -54.207 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -56.879 flat angles P-C4'-P energy: -34.335 tors. eta vs tors. theta energy: -42.953 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: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1168.172583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.172583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.736369 (E_RNA) where: Base-Base interactions energy: -805.644 where: short stacking energy: -347.947 Base-Backbone interact. energy: -0.931 local terms energy: -366.160822 where: bonds (distance) C4'-P energy: -66.461 bonds (distance) P-C4' energy: -63.483 flat angles C4'-P-C4' energy: -77.256 flat angles P-C4'-P energy: -53.080 tors. eta vs tors. theta energy: -105.880 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: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1086.543620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.543620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.062139 (E_RNA) where: Base-Base interactions energy: -773.074 where: short stacking energy: -322.940 Base-Backbone interact. energy: -0.350 local terms energy: -314.637872 where: bonds (distance) C4'-P energy: -62.652 bonds (distance) P-C4' energy: -61.419 flat angles C4'-P-C4' energy: -64.055 flat angles P-C4'-P energy: -37.376 tors. eta vs tors. theta energy: -89.137 Dist. restrs. and SS energy: 1.519 (S_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: 261 Temperature: 1.000000 Total energy: -1048.075450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.075450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.818187 (E_RNA) where: Base-Base interactions energy: -727.962 where: short stacking energy: -303.677 Base-Backbone interact. energy: -0.200 local terms energy: -321.656635 where: bonds (distance) C4'-P energy: -61.831 bonds (distance) P-C4' energy: -61.038 flat angles C4'-P-C4' energy: -68.803 flat angles P-C4'-P energy: -46.303 tors. eta vs tors. theta energy: -83.682 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1019.913814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.913814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.736027 (E_RNA) where: Base-Base interactions energy: -716.377 where: short stacking energy: -294.032 Base-Backbone interact. energy: -0.272 local terms energy: -309.087028 where: bonds (distance) C4'-P energy: -55.307 bonds (distance) P-C4' energy: -58.275 flat angles C4'-P-C4' energy: -69.089 flat angles P-C4'-P energy: -45.593 tors. eta vs tors. theta energy: -80.823 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: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -963.124506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.124506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.986360 (E_RNA) where: Base-Base interactions energy: -659.298 where: short stacking energy: -279.536 Base-Backbone interact. energy: -1.149 local terms energy: -304.538921 where: bonds (distance) C4'-P energy: -57.648 bonds (distance) P-C4' energy: -63.173 flat angles C4'-P-C4' energy: -69.376 flat angles P-C4'-P energy: -42.500 tors. eta vs tors. theta energy: -71.842 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: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -890.083687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.083687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.930124 (E_RNA) where: Base-Base interactions energy: -606.163 where: short stacking energy: -268.052 Base-Backbone interact. energy: -0.707 local terms energy: -284.059875 where: bonds (distance) C4'-P energy: -47.403 bonds (distance) P-C4' energy: -59.350 flat angles C4'-P-C4' energy: -64.936 flat angles P-C4'-P energy: -38.767 tors. eta vs tors. theta energy: -73.605 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. 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: -893.631025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.631025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.752016 (E_RNA) where: Base-Base interactions energy: -609.447 where: short stacking energy: -248.753 Base-Backbone interact. energy: -1.631 local terms energy: -288.674207 where: bonds (distance) C4'-P energy: -56.067 bonds (distance) P-C4' energy: -60.031 flat angles C4'-P-C4' energy: -66.966 flat angles P-C4'-P energy: -34.890 tors. eta vs tors. theta energy: -70.720 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: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -803.124219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.124219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.252283 (E_RNA) where: Base-Base interactions energy: -542.349 where: short stacking energy: -243.086 Base-Backbone interact. energy: -0.821 local terms energy: -262.081948 where: bonds (distance) C4'-P energy: -48.092 bonds (distance) P-C4' energy: -52.522 flat angles C4'-P-C4' energy: -65.541 flat angles P-C4'-P energy: -39.858 tors. eta vs tors. theta energy: -56.070 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: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -782.548681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.548681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.573535 (E_RNA) where: Base-Base interactions energy: -545.927 where: short stacking energy: -222.756 Base-Backbone interact. energy: 1.542 local terms energy: -239.188211 where: bonds (distance) C4'-P energy: -47.505 bonds (distance) P-C4' energy: -48.092 flat angles C4'-P-C4' energy: -51.683 flat angles P-C4'-P energy: -42.352 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -684.525787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.525787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.718703 (E_RNA) where: Base-Base interactions energy: -459.174 where: short stacking energy: -187.369 Base-Backbone interact. energy: -1.454 local terms energy: -230.090501 where: bonds (distance) C4'-P energy: -47.633 bonds (distance) P-C4' energy: -51.910 flat angles C4'-P-C4' energy: -59.296 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 6.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1168.524125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.524125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.474096 (E_RNA) where: Base-Base interactions energy: -806.324 where: short stacking energy: -341.791 Base-Backbone interact. energy: -0.647 local terms energy: -367.503467 where: bonds (distance) C4'-P energy: -61.320 bonds (distance) P-C4' energy: -71.438 flat angles C4'-P-C4' energy: -77.021 flat angles P-C4'-P energy: -53.515 tors. eta vs tors. theta energy: -104.210 Dist. restrs. and SS energy: 5.950 (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: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1099.874822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.874822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.215838 (E_RNA) where: Base-Base interactions energy: -753.080 where: short stacking energy: -323.496 Base-Backbone interact. energy: 0.766 local terms energy: -348.901063 where: bonds (distance) C4'-P energy: -61.277 bonds (distance) P-C4' energy: -58.297 flat angles C4'-P-C4' energy: -77.870 flat angles P-C4'-P energy: -49.943 tors. eta vs tors. theta energy: -101.514 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: 3, replica: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1051.907795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.907795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.445941 (E_RNA) where: Base-Base interactions energy: -726.217 where: short stacking energy: -293.569 Base-Backbone interact. energy: -0.857 local terms energy: -326.371904 where: bonds (distance) C4'-P energy: -62.581 bonds (distance) P-C4' energy: -52.197 flat angles C4'-P-C4' energy: -70.534 flat angles P-C4'-P energy: -54.792 tors. eta vs tors. theta energy: -86.268 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: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1015.695792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.695792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.622313 (E_RNA) where: Base-Base interactions energy: -695.800 where: short stacking energy: -263.385 Base-Backbone interact. energy: -1.168 local terms energy: -322.654888 where: bonds (distance) C4'-P energy: -63.561 bonds (distance) P-C4' energy: -61.543 flat angles C4'-P-C4' energy: -71.313 flat angles P-C4'-P energy: -45.268 tors. eta vs tors. theta energy: -80.970 Dist. restrs. and SS energy: 3.927 (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: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -951.612645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.612645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.006452 (E_RNA) where: Base-Base interactions energy: -664.626 where: short stacking energy: -276.569 Base-Backbone interact. energy: -1.069 local terms energy: -287.311548 where: bonds (distance) C4'-P energy: -54.892 bonds (distance) P-C4' energy: -52.232 flat angles C4'-P-C4' energy: -65.168 flat angles P-C4'-P energy: -44.737 tors. eta vs tors. theta energy: -70.283 Dist. restrs. and SS energy: 1.394 (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: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -916.365867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.365867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.161596 (E_RNA) where: Base-Base interactions energy: -625.951 where: short stacking energy: -271.301 Base-Backbone interact. energy: -0.602 local terms energy: -290.608701 where: bonds (distance) C4'-P energy: -47.075 bonds (distance) P-C4' energy: -63.151 flat angles C4'-P-C4' energy: -60.686 flat angles P-C4'-P energy: -51.474 tors. eta vs tors. theta energy: -68.222 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: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -892.321854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.321854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.144896 (E_RNA) where: Base-Base interactions energy: -589.603 where: short stacking energy: -248.531 Base-Backbone interact. energy: -1.647 local terms energy: -308.895393 where: bonds (distance) C4'-P energy: -61.190 bonds (distance) P-C4' energy: -64.391 flat angles C4'-P-C4' energy: -69.729 flat angles P-C4'-P energy: -45.056 tors. eta vs tors. theta energy: -68.530 Dist. restrs. and SS energy: 7.823 (S_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: 262 Temperature: 1.250000 Total energy: -817.036526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.036526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.615917 (E_RNA) where: Base-Base interactions energy: -556.946 where: short stacking energy: -234.519 Base-Backbone interact. energy: -1.133 local terms energy: -263.536787 where: bonds (distance) C4'-P energy: -54.849 bonds (distance) P-C4' energy: -50.365 flat angles C4'-P-C4' energy: -59.669 flat angles P-C4'-P energy: -36.320 tors. eta vs tors. theta energy: -62.333 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: 262 Temperature: 1.300000 Total energy: -774.533980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.533980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.579686 (E_RNA) where: Base-Base interactions energy: -532.568 where: short stacking energy: -225.967 Base-Backbone interact. energy: 1.197 local terms energy: -247.208663 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -54.812 flat angles C4'-P-C4' energy: -53.525 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -63.708 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: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -669.418286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.418286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.227118 (E_RNA) where: Base-Base interactions energy: -458.154 where: short stacking energy: -192.275 Base-Backbone interact. energy: 0.567 local terms energy: -223.640563 where: bonds (distance) C4'-P energy: -57.411 bonds (distance) P-C4' energy: -43.944 flat angles C4'-P-C4' energy: -42.821 flat angles P-C4'-P energy: -41.820 tors. eta vs tors. theta energy: -37.644 Dist. restrs. and SS energy: 11.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1149.661279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.661279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.894164 (E_RNA) where: Base-Base interactions energy: -798.684 where: short stacking energy: -342.749 Base-Backbone interact. energy: -0.352 local terms energy: -356.858274 where: bonds (distance) C4'-P energy: -64.760 bonds (distance) P-C4' energy: -69.319 flat angles C4'-P-C4' energy: -72.939 flat angles P-C4'-P energy: -44.213 tors. eta vs tors. theta energy: -105.628 Dist. restrs. and SS energy: 6.233 (S_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: 263 Temperature: 0.950000 Total energy: -1084.191497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.191497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.937159 (E_RNA) where: Base-Base interactions energy: -746.936 where: short stacking energy: -327.577 Base-Backbone interact. energy: -0.780 local terms energy: -338.222081 where: bonds (distance) C4'-P energy: -54.232 bonds (distance) P-C4' energy: -64.259 flat angles C4'-P-C4' energy: -75.111 flat angles P-C4'-P energy: -46.557 tors. eta vs tors. theta energy: -98.063 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: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1076.772759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.772759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.054810 (E_RNA) where: Base-Base interactions energy: -745.439 where: short stacking energy: -309.910 Base-Backbone interact. energy: -2.868 local terms energy: -330.748314 where: bonds (distance) C4'-P energy: -60.961 bonds (distance) P-C4' energy: -62.244 flat angles C4'-P-C4' energy: -74.582 flat angles P-C4'-P energy: -48.571 tors. eta vs tors. theta energy: -84.390 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1040.366842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.366842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.561435 (E_RNA) where: Base-Base interactions energy: -740.754 where: short stacking energy: -296.096 Base-Backbone interact. energy: 2.338 local terms energy: -308.145873 where: bonds (distance) C4'-P energy: -51.207 bonds (distance) P-C4' energy: -57.036 flat angles C4'-P-C4' energy: -67.960 flat angles P-C4'-P energy: -48.603 tors. eta vs tors. theta energy: -83.340 Dist. restrs. and SS energy: 6.195 (S_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: 263 Temperature: 1.100000 Total energy: -956.959839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.959839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.199659 (E_RNA) where: Base-Base interactions energy: -654.920 where: short stacking energy: -268.041 Base-Backbone interact. energy: 0.110 local terms energy: -304.389314 where: bonds (distance) C4'-P energy: -65.328 bonds (distance) P-C4' energy: -58.157 flat angles C4'-P-C4' energy: -60.942 flat angles P-C4'-P energy: -45.167 tors. eta vs tors. theta energy: -74.795 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: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -908.973251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.973251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.529395 (E_RNA) where: Base-Base interactions energy: -629.690 where: short stacking energy: -276.008 Base-Backbone interact. energy: -1.596 local terms energy: -284.244100 where: bonds (distance) C4'-P energy: -50.037 bonds (distance) P-C4' energy: -50.353 flat angles C4'-P-C4' energy: -63.027 flat angles P-C4'-P energy: -42.325 tors. eta vs tors. theta energy: -78.502 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: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -907.109378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.109378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.413676 (E_RNA) where: Base-Base interactions energy: -613.791 where: short stacking energy: -254.476 Base-Backbone interact. energy: -0.775 local terms energy: -292.847877 where: bonds (distance) C4'-P energy: -49.506 bonds (distance) P-C4' energy: -66.201 flat angles C4'-P-C4' energy: -66.240 flat angles P-C4'-P energy: -48.554 tors. eta vs tors. theta energy: -62.347 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: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -839.487534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.487534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.737389 (E_RNA) where: Base-Base interactions energy: -579.594 where: short stacking energy: -232.906 Base-Backbone interact. energy: -0.890 local terms energy: -260.252637 where: bonds (distance) C4'-P energy: -47.688 bonds (distance) P-C4' energy: -42.825 flat angles C4'-P-C4' energy: -57.551 flat angles P-C4'-P energy: -46.707 tors. eta vs tors. theta energy: -65.482 Dist. restrs. and SS energy: 1.250 (S_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: 263 Temperature: 1.300000 Total energy: -813.701518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.701518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.449143 (E_RNA) where: Base-Base interactions energy: -570.426 where: short stacking energy: -247.776 Base-Backbone interact. energy: 0.190 local terms energy: -244.213100 where: bonds (distance) C4'-P energy: -50.735 bonds (distance) P-C4' energy: -46.560 flat angles C4'-P-C4' energy: -65.502 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -59.520 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: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -730.217306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.217306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.603401 (E_RNA) where: Base-Base interactions energy: -491.191 where: short stacking energy: -196.993 Base-Backbone interact. energy: -1.987 local terms energy: -239.425302 where: bonds (distance) C4'-P energy: -50.630 bonds (distance) P-C4' energy: -50.322 flat angles C4'-P-C4' energy: -52.379 flat angles P-C4'-P energy: -37.571 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1171.331351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.331351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.195795 (E_RNA) where: Base-Base interactions energy: -800.842 where: short stacking energy: -342.161 Base-Backbone interact. energy: -0.872 local terms energy: -376.481978 where: bonds (distance) C4'-P energy: -70.950 bonds (distance) P-C4' energy: -66.704 flat angles C4'-P-C4' energy: -76.983 flat angles P-C4'-P energy: -53.996 tors. eta vs tors. theta energy: -107.849 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: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1079.872582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.872582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.317778 (E_RNA) where: Base-Base interactions energy: -743.411 where: short stacking energy: -327.242 Base-Backbone interact. energy: -0.320 local terms energy: -337.587624 where: bonds (distance) C4'-P energy: -54.158 bonds (distance) P-C4' energy: -62.523 flat angles C4'-P-C4' energy: -68.051 flat angles P-C4'-P energy: -50.575 tors. eta vs tors. theta energy: -102.281 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1034.273719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.273719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.844232 (E_RNA) where: Base-Base interactions energy: -725.780 where: short stacking energy: -303.451 Base-Backbone interact. energy: -0.446 local terms energy: -314.618800 where: bonds (distance) C4'-P energy: -62.086 bonds (distance) P-C4' energy: -59.635 flat angles C4'-P-C4' energy: -66.064 flat angles P-C4'-P energy: -44.240 tors. eta vs tors. theta energy: -82.593 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: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1049.866087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.866087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.075786 (E_RNA) where: Base-Base interactions energy: -722.610 where: short stacking energy: -301.623 Base-Backbone interact. energy: -0.137 local terms energy: -329.328460 where: bonds (distance) C4'-P energy: -60.844 bonds (distance) P-C4' energy: -63.667 flat angles C4'-P-C4' energy: -77.395 flat angles P-C4'-P energy: -48.911 tors. eta vs tors. theta energy: -78.511 Dist. restrs. and SS energy: 2.210 (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: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -938.171889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.171889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.266306 (E_RNA) where: Base-Base interactions energy: -650.037 where: short stacking energy: -258.259 Base-Backbone interact. energy: -1.736 local terms energy: -288.493790 where: bonds (distance) C4'-P energy: -54.658 bonds (distance) P-C4' energy: -54.798 flat angles C4'-P-C4' energy: -67.442 flat angles P-C4'-P energy: -38.184 tors. eta vs tors. theta energy: -73.411 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: 6, replica: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -913.189394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.189394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.161162 (E_RNA) where: Base-Base interactions energy: -626.066 where: short stacking energy: -273.850 Base-Backbone interact. energy: -1.187 local terms energy: -290.908475 where: bonds (distance) C4'-P energy: -55.023 bonds (distance) P-C4' energy: -52.013 flat angles C4'-P-C4' energy: -54.365 flat angles P-C4'-P energy: -45.215 tors. eta vs tors. theta energy: -84.293 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: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -898.526800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.526800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.778426 (E_RNA) where: Base-Base interactions energy: -601.960 where: short stacking energy: -257.185 Base-Backbone interact. energy: -0.670 local terms energy: -296.147921 where: bonds (distance) C4'-P energy: -50.825 bonds (distance) P-C4' energy: -64.163 flat angles C4'-P-C4' energy: -66.858 flat angles P-C4'-P energy: -42.541 tors. eta vs tors. theta energy: -71.760 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: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -821.554676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.554676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.297584 (E_RNA) where: Base-Base interactions energy: -572.174 where: short stacking energy: -241.000 Base-Backbone interact. energy: 4.959 local terms energy: -255.083227 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -52.117 flat angles C4'-P-C4' energy: -58.842 flat angles P-C4'-P energy: -38.955 tors. eta vs tors. theta energy: -57.960 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: 264 Temperature: 1.300000 Total energy: -787.642100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.642100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.885109 (E_RNA) where: Base-Base interactions energy: -533.611 where: short stacking energy: -219.079 Base-Backbone interact. energy: 0.264 local terms energy: -256.537743 where: bonds (distance) C4'-P energy: -55.791 bonds (distance) P-C4' energy: -60.239 flat angles C4'-P-C4' energy: -64.247 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -54.033 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -702.584430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.584430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.339918 (E_RNA) where: Base-Base interactions energy: -469.344 where: short stacking energy: -190.465 Base-Backbone interact. energy: -1.260 local terms energy: -236.735804 where: bonds (distance) C4'-P energy: -60.845 bonds (distance) P-C4' energy: -60.165 flat angles C4'-P-C4' energy: -50.622 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 4.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1181.758223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.758223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.199890 (E_RNA) where: Base-Base interactions energy: -805.892 where: short stacking energy: -352.925 Base-Backbone interact. energy: -1.218 local terms energy: -381.090039 where: bonds (distance) C4'-P energy: -64.186 bonds (distance) P-C4' energy: -65.951 flat angles C4'-P-C4' energy: -81.835 flat angles P-C4'-P energy: -58.737 tors. eta vs tors. theta energy: -110.381 Dist. restrs. and SS energy: 6.442 (S_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: 265 Temperature: 0.950000 Total energy: -1073.731930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.731930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.133267 (E_RNA) where: Base-Base interactions energy: -746.142 where: short stacking energy: -307.720 Base-Backbone interact. energy: -1.385 local terms energy: -327.605763 where: bonds (distance) C4'-P energy: -60.942 bonds (distance) P-C4' energy: -53.473 flat angles C4'-P-C4' energy: -71.082 flat angles P-C4'-P energy: -49.564 tors. eta vs tors. theta energy: -92.546 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: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1066.164555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.164555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.848335 (E_RNA) where: Base-Base interactions energy: -753.409 where: short stacking energy: -300.863 Base-Backbone interact. energy: -1.255 local terms energy: -318.184693 where: bonds (distance) C4'-P energy: -51.094 bonds (distance) P-C4' energy: -65.196 flat angles C4'-P-C4' energy: -71.163 flat angles P-C4'-P energy: -50.543 tors. eta vs tors. theta energy: -80.189 Dist. restrs. and SS energy: 6.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1036.009686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.009686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.357296 (E_RNA) where: Base-Base interactions energy: -723.487 where: short stacking energy: -287.180 Base-Backbone interact. energy: -0.603 local terms energy: -314.267955 where: bonds (distance) C4'-P energy: -63.343 bonds (distance) P-C4' energy: -56.442 flat angles C4'-P-C4' energy: -67.396 flat angles P-C4'-P energy: -50.984 tors. eta vs tors. theta energy: -76.103 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: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -937.509131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.509131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.512105 (E_RNA) where: Base-Base interactions energy: -642.205 where: short stacking energy: -283.271 Base-Backbone interact. energy: -1.531 local terms energy: -295.776260 where: bonds (distance) C4'-P energy: -56.645 bonds (distance) P-C4' energy: -59.803 flat angles C4'-P-C4' energy: -58.065 flat angles P-C4'-P energy: -40.808 tors. eta vs tors. theta energy: -80.455 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: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -930.053464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.053464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.144603 (E_RNA) where: Base-Base interactions energy: -629.680 where: short stacking energy: -262.885 Base-Backbone interact. energy: 1.870 local terms energy: -308.334489 where: bonds (distance) C4'-P energy: -57.949 bonds (distance) P-C4' energy: -69.170 flat angles C4'-P-C4' energy: -72.047 flat angles P-C4'-P energy: -40.033 tors. eta vs tors. theta energy: -69.135 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: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -858.729275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.729275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.458828 (E_RNA) where: Base-Base interactions energy: -595.731 where: short stacking energy: -251.743 Base-Backbone interact. energy: 0.690 local terms energy: -264.417950 where: bonds (distance) C4'-P energy: -49.678 bonds (distance) P-C4' energy: -49.022 flat angles C4'-P-C4' energy: -47.182 flat angles P-C4'-P energy: -51.115 tors. eta vs tors. theta energy: -67.422 Dist. restrs. and SS energy: 0.730 (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: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -860.686550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.686550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.323760 (E_RNA) where: Base-Base interactions energy: -576.840 where: short stacking energy: -245.640 Base-Backbone interact. energy: -1.197 local terms energy: -283.286189 where: bonds (distance) C4'-P energy: -60.053 bonds (distance) P-C4' energy: -57.653 flat angles C4'-P-C4' energy: -61.015 flat angles P-C4'-P energy: -41.301 tors. eta vs tors. theta energy: -63.265 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: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -822.566495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.566495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.331434 (E_RNA) where: Base-Base interactions energy: -569.330 where: short stacking energy: -231.848 Base-Backbone interact. energy: -0.187 local terms energy: -253.814552 where: bonds (distance) C4'-P energy: -53.463 bonds (distance) P-C4' energy: -46.742 flat angles C4'-P-C4' energy: -50.139 flat angles P-C4'-P energy: -35.632 tors. eta vs tors. theta energy: -67.838 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: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -771.749360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.749360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.285455 (E_RNA) where: Base-Base interactions energy: -531.268 where: short stacking energy: -228.025 Base-Backbone interact. energy: -3.377 local terms energy: -239.640732 where: bonds (distance) C4'-P energy: -58.185 bonds (distance) P-C4' energy: -55.366 flat angles C4'-P-C4' energy: -47.805 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1165.482154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.482154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.021604 (E_RNA) where: Base-Base interactions energy: -798.429 where: short stacking energy: -344.115 Base-Backbone interact. energy: -0.344 local terms energy: -374.248504 where: bonds (distance) C4'-P energy: -68.740 bonds (distance) P-C4' energy: -63.108 flat angles C4'-P-C4' energy: -83.212 flat angles P-C4'-P energy: -52.116 tors. eta vs tors. theta energy: -107.074 Dist. restrs. and SS energy: 7.539 (S_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: 266 Temperature: 0.950000 Total energy: -1093.108560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.108560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.038306 (E_RNA) where: Base-Base interactions energy: -758.610 where: short stacking energy: -313.168 Base-Backbone interact. energy: -0.909 local terms energy: -335.519105 where: bonds (distance) C4'-P energy: -57.665 bonds (distance) P-C4' energy: -59.711 flat angles C4'-P-C4' energy: -72.378 flat angles P-C4'-P energy: -51.925 tors. eta vs tors. theta energy: -93.840 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: 3, replica: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1041.883786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.883786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.460527 (E_RNA) where: Base-Base interactions energy: -729.820 where: short stacking energy: -297.677 Base-Backbone interact. energy: -1.565 local terms energy: -312.074865 where: bonds (distance) C4'-P energy: -61.016 bonds (distance) P-C4' energy: -64.147 flat angles C4'-P-C4' energy: -67.016 flat angles P-C4'-P energy: -36.882 tors. eta vs tors. theta energy: -83.014 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1023.523477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.523477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.657679 (E_RNA) where: Base-Base interactions energy: -716.026 where: short stacking energy: -278.302 Base-Backbone interact. energy: -1.213 local terms energy: -312.418615 where: bonds (distance) C4'-P energy: -65.114 bonds (distance) P-C4' energy: -62.238 flat angles C4'-P-C4' energy: -61.898 flat angles P-C4'-P energy: -49.202 tors. eta vs tors. theta energy: -73.966 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: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -953.229535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.229535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.032860 (E_RNA) where: Base-Base interactions energy: -626.711 where: short stacking energy: -270.966 Base-Backbone interact. energy: -1.443 local terms energy: -326.879320 where: bonds (distance) C4'-P energy: -65.125 bonds (distance) P-C4' energy: -63.561 flat angles C4'-P-C4' energy: -72.151 flat angles P-C4'-P energy: -44.761 tors. eta vs tors. theta energy: -81.280 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: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -920.171417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.171417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.450950 (E_RNA) where: Base-Base interactions energy: -628.074 where: short stacking energy: -267.109 Base-Backbone interact. energy: -0.862 local terms energy: -298.514474 where: bonds (distance) C4'-P energy: -53.644 bonds (distance) P-C4' energy: -59.295 flat angles C4'-P-C4' energy: -64.209 flat angles P-C4'-P energy: -47.400 tors. eta vs tors. theta energy: -73.966 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: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -871.835814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.835814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.757996 (E_RNA) where: Base-Base interactions energy: -598.355 where: short stacking energy: -266.002 Base-Backbone interact. energy: -0.801 local terms energy: -273.602173 where: bonds (distance) C4'-P energy: -52.169 bonds (distance) P-C4' energy: -52.191 flat angles C4'-P-C4' energy: -60.325 flat angles P-C4'-P energy: -40.608 tors. eta vs tors. theta energy: -68.309 Dist. restrs. and SS energy: 0.922 (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: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -803.070423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.070423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.219070 (E_RNA) where: Base-Base interactions energy: -550.277 where: short stacking energy: -218.586 Base-Backbone interact. energy: -2.035 local terms energy: -251.907083 where: bonds (distance) C4'-P energy: -51.200 bonds (distance) P-C4' energy: -50.669 flat angles C4'-P-C4' energy: -59.254 flat angles P-C4'-P energy: -44.587 tors. eta vs tors. theta energy: -46.197 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: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -778.725736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.725736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.748090 (E_RNA) where: Base-Base interactions energy: -537.296 where: short stacking energy: -204.121 Base-Backbone interact. energy: -1.151 local terms energy: -245.300404 where: bonds (distance) C4'-P energy: -43.258 bonds (distance) P-C4' energy: -55.947 flat angles C4'-P-C4' energy: -55.174 flat angles P-C4'-P energy: -37.314 tors. eta vs tors. theta energy: -53.607 Dist. restrs. and SS energy: 5.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -762.292547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.292547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.674482 (E_RNA) where: Base-Base interactions energy: -527.766 where: short stacking energy: -209.939 Base-Backbone interact. energy: -0.515 local terms energy: -235.394173 where: bonds (distance) C4'-P energy: -54.492 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -55.820 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -45.268 Dist. restrs. and SS energy: 1.382 (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: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1170.256978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.256978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.999032 (E_RNA) where: Base-Base interactions energy: -810.304 where: short stacking energy: -343.698 Base-Backbone interact. energy: 4.122 local terms energy: -370.817737 where: bonds (distance) C4'-P energy: -63.492 bonds (distance) P-C4' energy: -65.837 flat angles C4'-P-C4' energy: -79.218 flat angles P-C4'-P energy: -55.436 tors. eta vs tors. theta energy: -106.835 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: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1083.286651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.286651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.515970 (E_RNA) where: Base-Base interactions energy: -738.613 where: short stacking energy: -298.146 Base-Backbone interact. energy: -0.490 local terms energy: -346.413482 where: bonds (distance) C4'-P energy: -63.718 bonds (distance) P-C4' energy: -69.178 flat angles C4'-P-C4' energy: -71.525 flat angles P-C4'-P energy: -51.619 tors. eta vs tors. theta energy: -90.374 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: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1032.903297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.903297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.691045 (E_RNA) where: Base-Base interactions energy: -704.004 where: short stacking energy: -288.549 Base-Backbone interact. energy: -0.336 local terms energy: -330.350483 where: bonds (distance) C4'-P energy: -59.476 bonds (distance) P-C4' energy: -68.312 flat angles C4'-P-C4' energy: -65.882 flat angles P-C4'-P energy: -55.685 tors. eta vs tors. theta energy: -80.996 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: 4, replica: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1018.098395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.098395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.416621 (E_RNA) where: Base-Base interactions energy: -719.996 where: short stacking energy: -281.082 Base-Backbone interact. energy: 1.003 local terms energy: -304.423635 where: bonds (distance) C4'-P energy: -56.853 bonds (distance) P-C4' energy: -58.318 flat angles C4'-P-C4' energy: -69.790 flat angles P-C4'-P energy: -44.565 tors. eta vs tors. theta energy: -74.899 Dist. restrs. and SS energy: 5.318 (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: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -960.669741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.669741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.955256 (E_RNA) where: Base-Base interactions energy: -644.454 where: short stacking energy: -278.922 Base-Backbone interact. energy: -0.401 local terms energy: -318.099772 where: bonds (distance) C4'-P energy: -48.555 bonds (distance) P-C4' energy: -68.997 flat angles C4'-P-C4' energy: -60.739 flat angles P-C4'-P energy: -47.323 tors. eta vs tors. theta energy: -92.485 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -914.068314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.068314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.971756 (E_RNA) where: Base-Base interactions energy: -635.259 where: short stacking energy: -260.821 Base-Backbone interact. energy: -1.645 local terms energy: -283.068218 where: bonds (distance) C4'-P energy: -58.057 bonds (distance) P-C4' energy: -45.583 flat angles C4'-P-C4' energy: -63.757 flat angles P-C4'-P energy: -40.714 tors. eta vs tors. theta energy: -74.958 Dist. restrs. and SS energy: 5.903 (S_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: 267 Temperature: 1.200000 Total energy: -862.022928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.022928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.962268 (E_RNA) where: Base-Base interactions energy: -586.451 where: short stacking energy: -226.595 Base-Backbone interact. energy: -0.832 local terms energy: -275.679652 where: bonds (distance) C4'-P energy: -48.473 bonds (distance) P-C4' energy: -60.332 flat angles C4'-P-C4' energy: -59.543 flat angles P-C4'-P energy: -43.350 tors. eta vs tors. theta energy: -63.982 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: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -734.044224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.044224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.279688 (E_RNA) where: Base-Base interactions energy: -480.564 where: short stacking energy: -196.870 Base-Backbone interact. energy: 0.579 local terms energy: -260.294578 where: bonds (distance) C4'-P energy: -50.561 bonds (distance) P-C4' energy: -62.499 flat angles C4'-P-C4' energy: -66.153 flat angles P-C4'-P energy: -34.776 tors. eta vs tors. theta energy: -46.306 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: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -727.208230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.208230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.437072 (E_RNA) where: Base-Base interactions energy: -497.591 where: short stacking energy: -210.894 Base-Backbone interact. energy: -0.672 local terms energy: -236.174176 where: bonds (distance) C4'-P energy: -57.020 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -59.405 flat angles P-C4'-P energy: -37.189 tors. eta vs tors. theta energy: -36.214 Dist. restrs. and SS energy: 7.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -774.479782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.479782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.456720 (E_RNA) where: Base-Base interactions energy: -520.772 where: short stacking energy: -215.392 Base-Backbone interact. energy: -0.853 local terms energy: -253.831962 where: bonds (distance) C4'-P energy: -49.205 bonds (distance) P-C4' energy: -51.392 flat angles C4'-P-C4' energy: -57.242 flat angles P-C4'-P energy: -35.894 tors. eta vs tors. theta energy: -60.099 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1173.133847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.133847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.766332 (E_RNA) where: Base-Base interactions energy: -810.033 where: short stacking energy: -334.628 Base-Backbone interact. energy: -0.725 local terms energy: -369.008333 where: bonds (distance) C4'-P energy: -63.345 bonds (distance) P-C4' energy: -66.763 flat angles C4'-P-C4' energy: -79.027 flat angles P-C4'-P energy: -53.105 tors. eta vs tors. theta energy: -106.769 Dist. restrs. and SS energy: 6.632 (S_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: 268 Temperature: 0.950000 Total energy: -1091.562356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.562356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.670925 (E_RNA) where: Base-Base interactions energy: -762.258 where: short stacking energy: -308.934 Base-Backbone interact. energy: -0.358 local terms energy: -331.054670 where: bonds (distance) C4'-P energy: -62.129 bonds (distance) P-C4' energy: -63.531 flat angles C4'-P-C4' energy: -75.454 flat angles P-C4'-P energy: -47.050 tors. eta vs tors. theta energy: -82.890 Dist. restrs. and SS energy: 2.109 (S_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: 268 Temperature: 1.000000 Total energy: -1066.459182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.459182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.589485 (E_RNA) where: Base-Base interactions energy: -734.883 where: short stacking energy: -305.183 Base-Backbone interact. energy: -0.929 local terms energy: -332.777637 where: bonds (distance) C4'-P energy: -64.384 bonds (distance) P-C4' energy: -61.724 flat angles C4'-P-C4' energy: -71.750 flat angles P-C4'-P energy: -49.806 tors. eta vs tors. theta energy: -85.113 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: 268 Temperature: 1.050000 Total energy: -1036.764939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.764939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.526183 (E_RNA) where: Base-Base interactions energy: -730.291 where: short stacking energy: -290.963 Base-Backbone interact. energy: -0.809 local terms energy: -311.425852 where: bonds (distance) C4'-P energy: -64.964 bonds (distance) P-C4' energy: -63.124 flat angles C4'-P-C4' energy: -58.813 flat angles P-C4'-P energy: -41.522 tors. eta vs tors. theta energy: -83.002 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: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -930.833770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.833770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.181940 (E_RNA) where: Base-Base interactions energy: -630.754 where: short stacking energy: -259.049 Base-Backbone interact. energy: 0.822 local terms energy: -307.249575 where: bonds (distance) C4'-P energy: -60.818 bonds (distance) P-C4' energy: -61.188 flat angles C4'-P-C4' energy: -62.323 flat angles P-C4'-P energy: -42.396 tors. eta vs tors. theta energy: -80.523 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: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -958.248520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.248520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.628376 (E_RNA) where: Base-Base interactions energy: -653.905 where: short stacking energy: -273.644 Base-Backbone interact. energy: -0.287 local terms energy: -306.436159 where: bonds (distance) C4'-P energy: -57.845 bonds (distance) P-C4' energy: -60.061 flat angles C4'-P-C4' energy: -64.266 flat angles P-C4'-P energy: -43.598 tors. eta vs tors. theta energy: -80.666 Dist. restrs. and SS energy: 2.380 (S_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: 268 Temperature: 1.200000 Total energy: -838.371024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.371024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.482351 (E_RNA) where: Base-Base interactions energy: -540.020 where: short stacking energy: -232.086 Base-Backbone interact. energy: -0.573 local terms energy: -303.889554 where: bonds (distance) C4'-P energy: -57.530 bonds (distance) P-C4' energy: -65.702 flat angles C4'-P-C4' energy: -69.808 flat angles P-C4'-P energy: -42.259 tors. eta vs tors. theta energy: -68.590 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: 8, replica: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -860.990443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.990443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.638025 (E_RNA) where: Base-Base interactions energy: -603.564 where: short stacking energy: -264.346 Base-Backbone interact. energy: -0.236 local terms energy: -257.837463 where: bonds (distance) C4'-P energy: -48.717 bonds (distance) P-C4' energy: -41.409 flat angles C4'-P-C4' energy: -63.266 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -70.071 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: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -779.626005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.626005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.332536 (E_RNA) where: Base-Base interactions energy: -518.196 where: short stacking energy: -220.556 Base-Backbone interact. energy: 0.946 local terms energy: -264.083413 where: bonds (distance) C4'-P energy: -44.593 bonds (distance) P-C4' energy: -58.556 flat angles C4'-P-C4' energy: -57.730 flat angles P-C4'-P energy: -41.378 tors. eta vs tors. theta energy: -61.827 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: 10, replica: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -726.529223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.529223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.992451 (E_RNA) where: Base-Base interactions energy: -514.676 where: short stacking energy: -215.222 Base-Backbone interact. energy: -0.309 local terms energy: -218.006892 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -57.407 flat angles C4'-P-C4' energy: -55.407 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -44.275 Dist. restrs. and SS energy: 6.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1167.086149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.086149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.635879 (E_RNA) where: Base-Base interactions energy: -826.329 where: short stacking energy: -348.872 Base-Backbone interact. energy: -1.062 local terms energy: -346.244390 where: bonds (distance) C4'-P energy: -59.155 bonds (distance) P-C4' energy: -49.682 flat angles C4'-P-C4' energy: -76.263 flat angles P-C4'-P energy: -54.952 tors. eta vs tors. theta energy: -106.191 Dist. restrs. and SS energy: 6.550 (S_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: 269 Temperature: 0.950000 Total energy: -1092.336387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.336387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.841028 (E_RNA) where: Base-Base interactions energy: -744.025 where: short stacking energy: -313.751 Base-Backbone interact. energy: -1.466 local terms energy: -348.350199 where: bonds (distance) C4'-P energy: -63.015 bonds (distance) P-C4' energy: -69.981 flat angles C4'-P-C4' energy: -73.526 flat angles P-C4'-P energy: -45.846 tors. eta vs tors. theta energy: -95.982 Dist. restrs. and SS energy: 1.505 (S_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: -1072.691375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.691375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.907126 (E_RNA) where: Base-Base interactions energy: -742.763 where: short stacking energy: -320.849 Base-Backbone interact. energy: -0.440 local terms energy: -330.704818 where: bonds (distance) C4'-P energy: -59.696 bonds (distance) P-C4' energy: -62.066 flat angles C4'-P-C4' energy: -71.626 flat angles P-C4'-P energy: -44.350 tors. eta vs tors. theta energy: -92.967 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: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -996.004280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.004280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.263932 (E_RNA) where: Base-Base interactions energy: -676.238 where: short stacking energy: -282.629 Base-Backbone interact. energy: -0.729 local terms energy: -326.296803 where: bonds (distance) C4'-P energy: -67.929 bonds (distance) P-C4' energy: -61.434 flat angles C4'-P-C4' energy: -66.273 flat angles P-C4'-P energy: -45.652 tors. eta vs tors. theta energy: -85.009 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: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -958.434480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.434480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.216513 (E_RNA) where: Base-Base interactions energy: -660.672 where: short stacking energy: -273.252 Base-Backbone interact. energy: 0.426 local terms energy: -302.970392 where: bonds (distance) C4'-P energy: -61.656 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -66.707 flat angles P-C4'-P energy: -49.034 tors. eta vs tors. theta energy: -79.672 Dist. restrs. and SS energy: 4.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -924.378763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.378763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.363626 (E_RNA) where: Base-Base interactions energy: -618.044 where: short stacking energy: -274.259 Base-Backbone interact. energy: -0.254 local terms energy: -308.065939 where: bonds (distance) C4'-P energy: -70.238 bonds (distance) P-C4' energy: -54.327 flat angles C4'-P-C4' energy: -62.060 flat angles P-C4'-P energy: -42.181 tors. eta vs tors. theta energy: -79.260 Dist. restrs. and SS energy: 1.985 (S_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: 269 Temperature: 1.200000 Total energy: -794.352044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.352044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.961352 (E_RNA) where: Base-Base interactions energy: -534.656 where: short stacking energy: -219.255 Base-Backbone interact. energy: -0.344 local terms energy: -265.961218 where: bonds (distance) C4'-P energy: -50.580 bonds (distance) P-C4' energy: -58.839 flat angles C4'-P-C4' energy: -59.810 flat angles P-C4'-P energy: -46.297 tors. eta vs tors. theta energy: -50.434 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: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -836.441295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.441295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.966324 (E_RNA) where: Base-Base interactions energy: -556.993 where: short stacking energy: -239.794 Base-Backbone interact. energy: -0.773 local terms energy: -279.199983 where: bonds (distance) C4'-P energy: -53.586 bonds (distance) P-C4' energy: -60.755 flat angles C4'-P-C4' energy: -57.528 flat angles P-C4'-P energy: -48.607 tors. eta vs tors. theta energy: -58.724 Dist. restrs. and SS energy: 0.525 (S_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: 269 Temperature: 1.300000 Total energy: -833.467009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.467009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.269827 (E_RNA) where: Base-Base interactions energy: -579.200 where: short stacking energy: -240.506 Base-Backbone interact. energy: -0.891 local terms energy: -254.179165 where: bonds (distance) C4'-P energy: -51.385 bonds (distance) P-C4' energy: -62.599 flat angles C4'-P-C4' energy: -49.735 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -61.478 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: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -745.063103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.063103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.927202 (E_RNA) where: Base-Base interactions energy: -490.132 where: short stacking energy: -208.904 Base-Backbone interact. energy: 1.426 local terms energy: -258.221517 where: bonds (distance) C4'-P energy: -53.291 bonds (distance) P-C4' energy: -56.744 flat angles C4'-P-C4' energy: -51.327 flat angles P-C4'-P energy: -41.303 tors. eta vs tors. theta energy: -55.556 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: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1173.674233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.674233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.240462 (E_RNA) where: Base-Base interactions energy: -809.934 where: short stacking energy: -343.901 Base-Backbone interact. energy: 2.560 local terms energy: -372.865952 where: bonds (distance) C4'-P energy: -65.053 bonds (distance) P-C4' energy: -67.869 flat angles C4'-P-C4' energy: -79.489 flat angles P-C4'-P energy: -53.734 tors. eta vs tors. theta energy: -106.721 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: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1079.643145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.643145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.130730 (E_RNA) where: Base-Base interactions energy: -744.324 where: short stacking energy: -319.944 Base-Backbone interact. energy: -0.806 local terms energy: -336.001063 where: bonds (distance) C4'-P energy: -64.350 bonds (distance) P-C4' energy: -62.990 flat angles C4'-P-C4' energy: -68.955 flat angles P-C4'-P energy: -53.529 tors. eta vs tors. theta energy: -86.177 Dist. restrs. and SS energy: 1.488 (S_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: 270 Temperature: 1.000000 Total energy: -1076.720793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.720793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.126480 (E_RNA) where: Base-Base interactions energy: -722.255 where: short stacking energy: -315.408 Base-Backbone interact. energy: -1.087 local terms energy: -354.784380 where: bonds (distance) C4'-P energy: -69.528 bonds (distance) P-C4' energy: -67.137 flat angles C4'-P-C4' energy: -72.808 flat angles P-C4'-P energy: -47.529 tors. eta vs tors. theta energy: -97.782 Dist. restrs. and SS energy: 1.406 (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: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -978.260955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.260955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.795817 (E_RNA) where: Base-Base interactions energy: -658.067 where: short stacking energy: -297.908 Base-Backbone interact. energy: -1.045 local terms energy: -325.683716 where: bonds (distance) C4'-P energy: -61.414 bonds (distance) P-C4' energy: -67.259 flat angles C4'-P-C4' energy: -67.914 flat angles P-C4'-P energy: -38.927 tors. eta vs tors. theta energy: -90.170 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: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -964.163617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.163617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.041302 (E_RNA) where: Base-Base interactions energy: -681.735 where: short stacking energy: -285.791 Base-Backbone interact. energy: -0.511 local terms energy: -287.794856 where: bonds (distance) C4'-P energy: -53.644 bonds (distance) P-C4' energy: -53.154 flat angles C4'-P-C4' energy: -65.084 flat angles P-C4'-P energy: -40.144 tors. eta vs tors. theta energy: -75.770 Dist. restrs. and SS energy: 5.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -914.987178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.987178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.714955 (E_RNA) where: Base-Base interactions energy: -622.168 where: short stacking energy: -268.093 Base-Backbone interact. energy: -0.656 local terms energy: -294.891564 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -56.750 flat angles C4'-P-C4' energy: -68.841 flat angles P-C4'-P energy: -38.150 tors. eta vs tors. theta energy: -84.450 Dist. restrs. and SS energy: 2.728 (S_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: 270 Temperature: 1.200000 Total energy: -841.603648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.603648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.655404 (E_RNA) where: Base-Base interactions energy: -583.784 where: short stacking energy: -235.091 Base-Backbone interact. energy: 0.073 local terms energy: -258.944415 where: bonds (distance) C4'-P energy: -55.188 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -54.374 flat angles P-C4'-P energy: -37.786 tors. eta vs tors. theta energy: -64.932 Dist. restrs. and SS energy: 1.052 (S_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: 270 Temperature: 1.250000 Total energy: -803.246778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.246778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.622598 (E_RNA) where: Base-Base interactions energy: -532.875 where: short stacking energy: -220.647 Base-Backbone interact. energy: -1.215 local terms energy: -271.532900 where: bonds (distance) C4'-P energy: -60.721 bonds (distance) P-C4' energy: -59.604 flat angles C4'-P-C4' energy: -64.385 flat angles P-C4'-P energy: -33.327 tors. eta vs tors. theta energy: -53.496 Dist. restrs. and SS energy: 2.376 (S_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: 270 Temperature: 1.300000 Total energy: -792.506166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.506166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.061772 (E_RNA) where: Base-Base interactions energy: -550.931 where: short stacking energy: -212.394 Base-Backbone interact. energy: -2.882 local terms energy: -239.249201 where: bonds (distance) C4'-P energy: -54.635 bonds (distance) P-C4' energy: -55.424 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -40.497 tors. eta vs tors. theta energy: -54.160 Dist. restrs. and SS energy: 0.556 (S_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: 270 Temperature: 1.350000 Total energy: -759.313765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.313765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.100748 (E_RNA) where: Base-Base interactions energy: -488.702 where: short stacking energy: -194.080 Base-Backbone interact. energy: 1.889 local terms energy: -275.287080 where: bonds (distance) C4'-P energy: -57.748 bonds (distance) P-C4' energy: -58.233 flat angles C4'-P-C4' energy: -56.049 flat angles P-C4'-P energy: -40.279 tors. eta vs tors. theta energy: -62.978 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1170.532295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.532295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.971684 (E_RNA) where: Base-Base interactions energy: -812.698 where: short stacking energy: -340.444 Base-Backbone interact. energy: -0.355 local terms energy: -363.918438 where: bonds (distance) C4'-P energy: -65.276 bonds (distance) P-C4' energy: -61.712 flat angles C4'-P-C4' energy: -75.468 flat angles P-C4'-P energy: -51.606 tors. eta vs tors. theta energy: -109.856 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: 2, replica: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1115.774396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.774396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.409735 (E_RNA) where: Base-Base interactions energy: -769.760 where: short stacking energy: -348.224 Base-Backbone interact. energy: -1.264 local terms energy: -346.385520 where: bonds (distance) C4'-P energy: -59.003 bonds (distance) P-C4' energy: -66.150 flat angles C4'-P-C4' energy: -68.199 flat angles P-C4'-P energy: -51.864 tors. eta vs tors. theta energy: -101.170 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: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1061.319638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.319638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.191171 (E_RNA) where: Base-Base interactions energy: -717.626 where: short stacking energy: -296.042 Base-Backbone interact. energy: -0.421 local terms energy: -345.144731 where: bonds (distance) C4'-P energy: -69.425 bonds (distance) P-C4' energy: -61.561 flat angles C4'-P-C4' energy: -71.917 flat angles P-C4'-P energy: -49.293 tors. eta vs tors. theta energy: -92.950 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -997.518359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.518359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.494940 (E_RNA) where: Base-Base interactions energy: -697.831 where: short stacking energy: -289.525 Base-Backbone interact. energy: -0.832 local terms energy: -304.831726 where: bonds (distance) C4'-P energy: -57.677 bonds (distance) P-C4' energy: -60.430 flat angles C4'-P-C4' energy: -68.141 flat angles P-C4'-P energy: -44.858 tors. eta vs tors. theta energy: -73.725 Dist. restrs. and SS energy: 5.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -947.998647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.998647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.095884 (E_RNA) where: Base-Base interactions energy: -652.080 where: short stacking energy: -288.860 Base-Backbone interact. energy: -1.047 local terms energy: -301.968863 where: bonds (distance) C4'-P energy: -50.609 bonds (distance) P-C4' energy: -64.082 flat angles C4'-P-C4' energy: -70.051 flat angles P-C4'-P energy: -31.764 tors. eta vs tors. theta energy: -85.462 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: 6, replica: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -927.754032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.754032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.599675 (E_RNA) where: Base-Base interactions energy: -629.474 where: short stacking energy: -273.716 Base-Backbone interact. energy: -1.368 local terms energy: -298.757268 where: bonds (distance) C4'-P energy: -51.721 bonds (distance) P-C4' energy: -58.595 flat angles C4'-P-C4' energy: -63.334 flat angles P-C4'-P energy: -43.073 tors. eta vs tors. theta energy: -82.034 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: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -872.664397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.664397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.422249 (E_RNA) where: Base-Base interactions energy: -588.690 where: short stacking energy: -238.534 Base-Backbone interact. energy: -0.574 local terms energy: -284.158357 where: bonds (distance) C4'-P energy: -48.073 bonds (distance) P-C4' energy: -69.976 flat angles C4'-P-C4' energy: -58.250 flat angles P-C4'-P energy: -39.732 tors. eta vs tors. theta energy: -68.128 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: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -806.309832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.309832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.680600 (E_RNA) where: Base-Base interactions energy: -541.424 where: short stacking energy: -221.731 Base-Backbone interact. energy: -1.889 local terms energy: -263.368118 where: bonds (distance) C4'-P energy: -53.821 bonds (distance) P-C4' energy: -56.576 flat angles C4'-P-C4' energy: -64.994 flat angles P-C4'-P energy: -39.530 tors. eta vs tors. theta energy: -48.446 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: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -746.641944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.641944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.905547 (E_RNA) where: Base-Base interactions energy: -509.922 where: short stacking energy: -205.170 Base-Backbone interact. energy: 0.065 local terms energy: -244.048640 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -49.882 flat angles C4'-P-C4' energy: -49.282 flat angles P-C4'-P energy: -46.554 tors. eta vs tors. theta energy: -54.230 Dist. restrs. and SS energy: 7.264 (S_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: 271 Temperature: 1.350000 Total energy: -731.765545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.765545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.180752 (E_RNA) where: Base-Base interactions energy: -501.256 where: short stacking energy: -208.765 Base-Backbone interact. energy: -1.310 local terms energy: -232.615339 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -52.653 flat angles C4'-P-C4' energy: -56.928 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1161.512724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.512724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.049912 (E_RNA) where: Base-Base interactions energy: -808.393 where: short stacking energy: -345.572 Base-Backbone interact. energy: -1.653 local terms energy: -357.004021 where: bonds (distance) C4'-P energy: -63.596 bonds (distance) P-C4' energy: -68.713 flat angles C4'-P-C4' energy: -69.758 flat angles P-C4'-P energy: -50.249 tors. eta vs tors. theta energy: -104.688 Dist. restrs. and SS energy: 5.537 (S_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: 272 Temperature: 0.950000 Total energy: -1114.303320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.303320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.446178 (E_RNA) where: Base-Base interactions energy: -766.552 where: short stacking energy: -341.992 Base-Backbone interact. energy: -0.418 local terms energy: -349.476804 where: bonds (distance) C4'-P energy: -66.325 bonds (distance) P-C4' energy: -56.234 flat angles C4'-P-C4' energy: -78.011 flat angles P-C4'-P energy: -46.852 tors. eta vs tors. theta energy: -102.055 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: 3, replica: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1012.877380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.877380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.670420 (E_RNA) where: Base-Base interactions energy: -699.706 where: short stacking energy: -306.279 Base-Backbone interact. energy: -0.505 local terms energy: -320.459013 where: bonds (distance) C4'-P energy: -59.683 bonds (distance) P-C4' energy: -49.802 flat angles C4'-P-C4' energy: -77.463 flat angles P-C4'-P energy: -44.655 tors. eta vs tors. theta energy: -88.856 Dist. restrs. and SS energy: 7.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1038.034552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.034552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.994233 (E_RNA) where: Base-Base interactions energy: -737.072 where: short stacking energy: -305.149 Base-Backbone interact. energy: -0.604 local terms energy: -302.318224 where: bonds (distance) C4'-P energy: -53.144 bonds (distance) P-C4' energy: -62.684 flat angles C4'-P-C4' energy: -65.120 flat angles P-C4'-P energy: -35.508 tors. eta vs tors. theta energy: -85.863 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: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -955.260932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.260932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.146454 (E_RNA) where: Base-Base interactions energy: -660.939 where: short stacking energy: -279.212 Base-Backbone interact. energy: 0.014 local terms energy: -296.221500 where: bonds (distance) C4'-P energy: -68.461 bonds (distance) P-C4' energy: -61.276 flat angles C4'-P-C4' energy: -55.447 flat angles P-C4'-P energy: -44.292 tors. eta vs tors. theta energy: -66.746 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -955.443939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.443939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.111521 (E_RNA) where: Base-Base interactions energy: -662.353 where: short stacking energy: -301.651 Base-Backbone interact. energy: 1.472 local terms energy: -301.230535 where: bonds (distance) C4'-P energy: -48.673 bonds (distance) P-C4' energy: -60.275 flat angles C4'-P-C4' energy: -69.837 flat angles P-C4'-P energy: -37.857 tors. eta vs tors. theta energy: -84.588 Dist. restrs. and SS energy: 6.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -848.385794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.385794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.713593 (E_RNA) where: Base-Base interactions energy: -566.157 where: short stacking energy: -239.711 Base-Backbone interact. energy: -0.749 local terms energy: -281.807676 where: bonds (distance) C4'-P energy: -62.058 bonds (distance) P-C4' energy: -55.259 flat angles C4'-P-C4' energy: -66.382 flat angles P-C4'-P energy: -41.404 tors. eta vs tors. theta energy: -56.706 Dist. restrs. and SS energy: 0.328 (S_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: 272 Temperature: 1.250000 Total energy: -829.800287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.800287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.772364 (E_RNA) where: Base-Base interactions energy: -566.107 where: short stacking energy: -239.464 Base-Backbone interact. energy: -0.274 local terms energy: -264.391497 where: bonds (distance) C4'-P energy: -49.763 bonds (distance) P-C4' energy: -57.958 flat angles C4'-P-C4' energy: -55.917 flat angles P-C4'-P energy: -42.690 tors. eta vs tors. theta energy: -58.063 Dist. restrs. and SS energy: 0.972 (S_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: 272 Temperature: 1.300000 Total energy: -746.919529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.919529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.352897 (E_RNA) where: Base-Base interactions energy: -493.125 where: short stacking energy: -202.754 Base-Backbone interact. energy: -0.067 local terms energy: -260.160292 where: bonds (distance) C4'-P energy: -52.320 bonds (distance) P-C4' energy: -56.779 flat angles C4'-P-C4' energy: -65.218 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -51.103 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: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -707.041141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.041141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.015175 (E_RNA) where: Base-Base interactions energy: -463.215 where: short stacking energy: -201.019 Base-Backbone interact. energy: 4.708 local terms energy: -257.508345 where: bonds (distance) C4'-P energy: -61.843 bonds (distance) P-C4' energy: -56.414 flat angles C4'-P-C4' energy: -60.083 flat angles P-C4'-P energy: -36.761 tors. eta vs tors. theta energy: -42.408 Dist. restrs. and SS energy: 8.974 (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: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1158.538920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.538920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.682785 (E_RNA) where: Base-Base interactions energy: -806.807 where: short stacking energy: -340.293 Base-Backbone interact. energy: -0.584 local terms energy: -357.292120 where: bonds (distance) C4'-P energy: -61.223 bonds (distance) P-C4' energy: -62.017 flat angles C4'-P-C4' energy: -71.487 flat angles P-C4'-P energy: -59.658 tors. eta vs tors. theta energy: -102.907 Dist. restrs. and SS energy: 6.144 (S_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: 273 Temperature: 0.950000 Total energy: -1103.476458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.476458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.024288 (E_RNA) where: Base-Base interactions energy: -763.262 where: short stacking energy: -321.919 Base-Backbone interact. energy: 2.047 local terms energy: -343.808357 where: bonds (distance) C4'-P energy: -55.895 bonds (distance) P-C4' energy: -62.743 flat angles C4'-P-C4' energy: -75.213 flat angles P-C4'-P energy: -53.334 tors. eta vs tors. theta energy: -96.623 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: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1017.110453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.110453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.278230 (E_RNA) where: Base-Base interactions energy: -694.247 where: short stacking energy: -291.488 Base-Backbone interact. energy: 3.174 local terms energy: -331.205024 where: bonds (distance) C4'-P energy: -60.378 bonds (distance) P-C4' energy: -64.316 flat angles C4'-P-C4' energy: -68.147 flat angles P-C4'-P energy: -46.817 tors. eta vs tors. theta energy: -91.547 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: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1050.453901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.453901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.957798 (E_RNA) where: Base-Base interactions energy: -719.429 where: short stacking energy: -291.414 Base-Backbone interact. energy: -1.192 local terms energy: -332.337596 where: bonds (distance) C4'-P energy: -56.524 bonds (distance) P-C4' energy: -64.136 flat angles C4'-P-C4' energy: -72.411 flat angles P-C4'-P energy: -50.097 tors. eta vs tors. theta energy: -89.170 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -953.721834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.721834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.559655 (E_RNA) where: Base-Base interactions energy: -647.349 where: short stacking energy: -282.532 Base-Backbone interact. energy: -1.136 local terms energy: -307.074038 where: bonds (distance) C4'-P energy: -57.177 bonds (distance) P-C4' energy: -58.133 flat angles C4'-P-C4' energy: -70.942 flat angles P-C4'-P energy: -42.413 tors. eta vs tors. theta energy: -78.409 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: 6, replica: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -888.981770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.981770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.512531 (E_RNA) where: Base-Base interactions energy: -594.854 where: short stacking energy: -243.746 Base-Backbone interact. energy: 2.162 local terms energy: -296.820870 where: bonds (distance) C4'-P energy: -57.527 bonds (distance) P-C4' energy: -55.196 flat angles C4'-P-C4' energy: -63.644 flat angles P-C4'-P energy: -43.215 tors. eta vs tors. theta energy: -77.239 Dist. restrs. and SS energy: 0.531 (S_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: 273 Temperature: 1.200000 Total energy: -865.756956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.756956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.130912 (E_RNA) where: Base-Base interactions energy: -605.412 where: short stacking energy: -266.117 Base-Backbone interact. energy: 1.084 local terms energy: -267.802636 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -51.915 flat angles C4'-P-C4' energy: -57.029 flat angles P-C4'-P energy: -35.128 tors. eta vs tors. theta energy: -75.924 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: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -795.602773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.602773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.999613 (E_RNA) where: Base-Base interactions energy: -547.628 where: short stacking energy: -204.418 Base-Backbone interact. energy: 1.885 local terms energy: -250.256233 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -59.357 flat angles C4'-P-C4' energy: -62.150 flat angles P-C4'-P energy: -41.871 tors. eta vs tors. theta energy: -44.416 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: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -756.193759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.193759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.711000 (E_RNA) where: Base-Base interactions energy: -523.319 where: short stacking energy: -203.860 Base-Backbone interact. energy: 1.930 local terms energy: -235.321455 where: bonds (distance) C4'-P energy: -41.481 bonds (distance) P-C4' energy: -55.314 flat angles C4'-P-C4' energy: -63.630 flat angles P-C4'-P energy: -36.142 tors. eta vs tors. theta energy: -38.755 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: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -709.331451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.331451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.895371 (E_RNA) where: Base-Base interactions energy: -480.363 where: short stacking energy: -200.057 Base-Backbone interact. energy: 0.255 local terms energy: -234.787511 where: bonds (distance) C4'-P energy: -48.369 bonds (distance) P-C4' energy: -54.019 flat angles C4'-P-C4' energy: -61.267 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -39.675 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: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1152.448381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.448381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.635605 (E_RNA) where: Base-Base interactions energy: -792.226 where: short stacking energy: -348.766 Base-Backbone interact. energy: -2.760 local terms energy: -363.649878 where: bonds (distance) C4'-P energy: -62.139 bonds (distance) P-C4' energy: -61.520 flat angles C4'-P-C4' energy: -79.756 flat angles P-C4'-P energy: -52.582 tors. eta vs tors. theta energy: -107.652 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: 2, replica: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1093.673892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.673892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.044506 (E_RNA) where: Base-Base interactions energy: -737.949 where: short stacking energy: -317.600 Base-Backbone interact. energy: 0.567 local terms energy: -358.662692 where: bonds (distance) C4'-P energy: -68.907 bonds (distance) P-C4' energy: -71.192 flat angles C4'-P-C4' energy: -72.070 flat angles P-C4'-P energy: -47.963 tors. eta vs tors. theta energy: -98.530 Dist. restrs. and SS energy: 2.371 (S_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: 274 Temperature: 1.000000 Total energy: -1045.722670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.722670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.705131 (E_RNA) where: Base-Base interactions energy: -699.938 where: short stacking energy: -307.010 Base-Backbone interact. energy: -1.302 local terms energy: -351.465076 where: bonds (distance) C4'-P energy: -69.616 bonds (distance) P-C4' energy: -66.809 flat angles C4'-P-C4' energy: -69.457 flat angles P-C4'-P energy: -51.901 tors. eta vs tors. theta energy: -93.683 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: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1028.328014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.328014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.165573 (E_RNA) where: Base-Base interactions energy: -694.591 where: short stacking energy: -286.767 Base-Backbone interact. energy: -0.530 local terms energy: -335.044328 where: bonds (distance) C4'-P energy: -60.185 bonds (distance) P-C4' energy: -66.487 flat angles C4'-P-C4' energy: -65.434 flat angles P-C4'-P energy: -54.549 tors. eta vs tors. theta energy: -88.390 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: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -932.119229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.119229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.380839 (E_RNA) where: Base-Base interactions energy: -616.934 where: short stacking energy: -266.002 Base-Backbone interact. energy: -1.292 local terms energy: -314.155695 where: bonds (distance) C4'-P energy: -60.890 bonds (distance) P-C4' energy: -58.677 flat angles C4'-P-C4' energy: -68.207 flat angles P-C4'-P energy: -51.221 tors. eta vs tors. theta energy: -75.161 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: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -912.124554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.124554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.101302 (E_RNA) where: Base-Base interactions energy: -643.773 where: short stacking energy: -276.009 Base-Backbone interact. energy: -0.518 local terms energy: -269.809658 where: bonds (distance) C4'-P energy: -52.779 bonds (distance) P-C4' energy: -53.212 flat angles C4'-P-C4' energy: -53.755 flat angles P-C4'-P energy: -40.715 tors. eta vs tors. theta energy: -69.350 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: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -886.324891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.324891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.261487 (E_RNA) where: Base-Base interactions energy: -612.980 where: short stacking energy: -273.931 Base-Backbone interact. energy: -0.642 local terms energy: -279.639679 where: bonds (distance) C4'-P energy: -52.704 bonds (distance) P-C4' energy: -55.255 flat angles C4'-P-C4' energy: -64.084 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -76.851 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: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -806.576554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.576554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.528950 (E_RNA) where: Base-Base interactions energy: -532.754 where: short stacking energy: -227.744 Base-Backbone interact. energy: 3.742 local terms energy: -279.516687 where: bonds (distance) C4'-P energy: -57.751 bonds (distance) P-C4' energy: -58.445 flat angles C4'-P-C4' energy: -66.149 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -61.793 Dist. restrs. and SS energy: 1.952 (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: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -734.359308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.359308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.005260 (E_RNA) where: Base-Base interactions energy: -505.751 where: short stacking energy: -206.892 Base-Backbone interact. energy: 1.717 local terms energy: -238.971071 where: bonds (distance) C4'-P energy: -50.939 bonds (distance) P-C4' energy: -50.952 flat angles C4'-P-C4' energy: -57.005 flat angles P-C4'-P energy: -38.245 tors. eta vs tors. theta energy: -41.830 Dist. restrs. and SS energy: 8.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -725.809251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.809251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.676286 (E_RNA) where: Base-Base interactions energy: -480.270 where: short stacking energy: -207.450 Base-Backbone interact. energy: -0.568 local terms energy: -253.838306 where: bonds (distance) C4'-P energy: -57.544 bonds (distance) P-C4' energy: -57.866 flat angles C4'-P-C4' energy: -57.890 flat angles P-C4'-P energy: -38.076 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: 8.867 (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: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1158.880836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.880836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.131847 (E_RNA) where: Base-Base interactions energy: -796.847 where: short stacking energy: -365.298 Base-Backbone interact. energy: -0.987 local terms energy: -368.297534 where: bonds (distance) C4'-P energy: -69.878 bonds (distance) P-C4' energy: -58.959 flat angles C4'-P-C4' energy: -76.068 flat angles P-C4'-P energy: -59.395 tors. eta vs tors. theta energy: -103.997 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: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1088.529651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.529651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.523647 (E_RNA) where: Base-Base interactions energy: -742.328 where: short stacking energy: -311.303 Base-Backbone interact. energy: -2.250 local terms energy: -345.945262 where: bonds (distance) C4'-P energy: -68.656 bonds (distance) P-C4' energy: -57.886 flat angles C4'-P-C4' energy: -74.957 flat angles P-C4'-P energy: -49.479 tors. eta vs tors. theta energy: -94.967 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: 3, replica: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1032.653325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.653325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.359281 (E_RNA) where: Base-Base interactions energy: -703.835 where: short stacking energy: -295.183 Base-Backbone interact. energy: -1.361 local terms energy: -334.163084 where: bonds (distance) C4'-P energy: -63.407 bonds (distance) P-C4' energy: -68.933 flat angles C4'-P-C4' energy: -69.197 flat angles P-C4'-P energy: -50.481 tors. eta vs tors. theta energy: -82.146 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: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1042.880919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.880919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.770837 (E_RNA) where: Base-Base interactions energy: -710.909 where: short stacking energy: -295.982 Base-Backbone interact. energy: -0.532 local terms energy: -333.330018 where: bonds (distance) C4'-P energy: -57.227 bonds (distance) P-C4' energy: -62.896 flat angles C4'-P-C4' energy: -73.329 flat angles P-C4'-P energy: -49.268 tors. eta vs tors. theta energy: -90.610 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: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -957.996932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.996932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.291365 (E_RNA) where: Base-Base interactions energy: -656.278 where: short stacking energy: -281.812 Base-Backbone interact. energy: -0.277 local terms energy: -301.736396 where: bonds (distance) C4'-P energy: -63.419 bonds (distance) P-C4' energy: -57.969 flat angles C4'-P-C4' energy: -62.654 flat angles P-C4'-P energy: -39.606 tors. eta vs tors. theta energy: -78.088 Dist. restrs. and SS energy: 0.294 (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: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -900.005382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.005382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.126703 (E_RNA) where: Base-Base interactions energy: -604.680 where: short stacking energy: -254.234 Base-Backbone interact. energy: -1.124 local terms energy: -298.322682 where: bonds (distance) C4'-P energy: -53.930 bonds (distance) P-C4' energy: -59.799 flat angles C4'-P-C4' energy: -67.965 flat angles P-C4'-P energy: -43.130 tors. eta vs tors. theta energy: -73.499 Dist. restrs. and SS energy: 4.121 (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: 7 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -912.467591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.467591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.631318 (E_RNA) where: Base-Base interactions energy: -623.599 where: short stacking energy: -270.441 Base-Backbone interact. energy: 0.160 local terms energy: -291.192076 where: bonds (distance) C4'-P energy: -49.808 bonds (distance) P-C4' energy: -59.679 flat angles C4'-P-C4' energy: -62.801 flat angles P-C4'-P energy: -47.688 tors. eta vs tors. theta energy: -71.217 Dist. restrs. and SS energy: 2.164 (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: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -770.653407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.653407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.711844 (E_RNA) where: Base-Base interactions energy: -518.859 where: short stacking energy: -224.976 Base-Backbone interact. energy: -0.282 local terms energy: -256.570939 where: bonds (distance) C4'-P energy: -43.049 bonds (distance) P-C4' energy: -55.643 flat angles C4'-P-C4' energy: -56.591 flat angles P-C4'-P energy: -41.618 tors. eta vs tors. theta energy: -59.670 Dist. restrs. and SS energy: 5.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -741.641230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.641230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.293655 (E_RNA) where: Base-Base interactions energy: -497.582 where: short stacking energy: -213.937 Base-Backbone interact. energy: -1.945 local terms energy: -248.766655 where: bonds (distance) C4'-P energy: -51.949 bonds (distance) P-C4' energy: -52.012 flat angles C4'-P-C4' energy: -54.319 flat angles P-C4'-P energy: -47.901 tors. eta vs tors. theta energy: -42.585 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: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -727.500091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.500091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.548850 (E_RNA) where: Base-Base interactions energy: -496.064 where: short stacking energy: -206.278 Base-Backbone interact. energy: 0.724 local terms energy: -241.208706 where: bonds (distance) C4'-P energy: -44.406 bonds (distance) P-C4' energy: -51.226 flat angles C4'-P-C4' energy: -53.667 flat angles P-C4'-P energy: -38.082 tors. eta vs tors. theta energy: -53.828 Dist. restrs. and SS energy: 9.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1171.122628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.122628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.141193 (E_RNA) where: Base-Base interactions energy: -807.896 where: short stacking energy: -353.039 Base-Backbone interact. energy: 0.788 local terms energy: -370.032517 where: bonds (distance) C4'-P energy: -66.411 bonds (distance) P-C4' energy: -61.420 flat angles C4'-P-C4' energy: -76.819 flat angles P-C4'-P energy: -61.738 tors. eta vs tors. theta energy: -103.644 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: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1087.831311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.831311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.516508 (E_RNA) where: Base-Base interactions energy: -751.234 where: short stacking energy: -330.420 Base-Backbone interact. energy: -0.400 local terms energy: -340.882440 where: bonds (distance) C4'-P energy: -65.924 bonds (distance) P-C4' energy: -62.281 flat angles C4'-P-C4' energy: -68.064 flat angles P-C4'-P energy: -43.614 tors. eta vs tors. theta energy: -100.999 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: 3, replica: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1033.367055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.367055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.222820 (E_RNA) where: Base-Base interactions energy: -712.428 where: short stacking energy: -298.737 Base-Backbone interact. energy: -0.878 local terms energy: -325.916766 where: bonds (distance) C4'-P energy: -69.474 bonds (distance) P-C4' energy: -62.055 flat angles C4'-P-C4' energy: -65.967 flat angles P-C4'-P energy: -48.392 tors. eta vs tors. theta energy: -80.029 Dist. restrs. and SS energy: 5.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1016.990936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.990936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.575253 (E_RNA) where: Base-Base interactions energy: -704.940 where: short stacking energy: -293.428 Base-Backbone interact. energy: 1.140 local terms energy: -314.774896 where: bonds (distance) C4'-P energy: -59.659 bonds (distance) P-C4' energy: -58.915 flat angles C4'-P-C4' energy: -70.212 flat angles P-C4'-P energy: -48.831 tors. eta vs tors. theta energy: -77.158 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: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -933.054564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.054564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.653981 (E_RNA) where: Base-Base interactions energy: -637.013 where: short stacking energy: -271.445 Base-Backbone interact. energy: -0.522 local terms energy: -302.119195 where: bonds (distance) C4'-P energy: -60.253 bonds (distance) P-C4' energy: -57.950 flat angles C4'-P-C4' energy: -62.720 flat angles P-C4'-P energy: -40.446 tors. eta vs tors. theta energy: -80.750 Dist. restrs. and SS energy: 6.599 (S_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: 276 Temperature: 1.150000 Total energy: -941.059527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.059527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.657733 (E_RNA) where: Base-Base interactions energy: -650.567 where: short stacking energy: -273.967 Base-Backbone interact. energy: -0.002 local terms energy: -291.088683 where: bonds (distance) C4'-P energy: -46.673 bonds (distance) P-C4' energy: -57.537 flat angles C4'-P-C4' energy: -65.773 flat angles P-C4'-P energy: -44.378 tors. eta vs tors. theta energy: -76.729 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: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -898.351801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.351801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.300054 (E_RNA) where: Base-Base interactions energy: -623.935 where: short stacking energy: -260.148 Base-Backbone interact. energy: -1.152 local terms energy: -277.212475 where: bonds (distance) C4'-P energy: -47.515 bonds (distance) P-C4' energy: -70.329 flat angles C4'-P-C4' energy: -57.171 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -67.648 Dist. restrs. and SS energy: 3.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -777.273777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.273777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.222483 (E_RNA) where: Base-Base interactions energy: -524.690 where: short stacking energy: -201.141 Base-Backbone interact. energy: 1.286 local terms energy: -256.818291 where: bonds (distance) C4'-P energy: -57.856 bonds (distance) P-C4' energy: -55.431 flat angles C4'-P-C4' energy: -55.735 flat angles P-C4'-P energy: -38.350 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 2.949 (S_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: 276 Temperature: 1.300000 Total energy: -783.712220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.712220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.846472 (E_RNA) where: Base-Base interactions energy: -532.565 where: short stacking energy: -225.423 Base-Backbone interact. energy: -2.030 local terms energy: -252.251299 where: bonds (distance) C4'-P energy: -50.928 bonds (distance) P-C4' energy: -57.506 flat angles C4'-P-C4' energy: -48.350 flat angles P-C4'-P energy: -38.271 tors. eta vs tors. theta energy: -57.196 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -706.368044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.368044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.771937 (E_RNA) where: Base-Base interactions energy: -482.753 where: short stacking energy: -221.428 Base-Backbone interact. energy: 4.862 local terms energy: -233.880590 where: bonds (distance) C4'-P energy: -52.860 bonds (distance) P-C4' energy: -52.580 flat angles C4'-P-C4' energy: -52.844 flat angles P-C4'-P energy: -30.777 tors. eta vs tors. theta energy: -44.820 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: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1156.920791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.920791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.188136 (E_RNA) where: Base-Base interactions energy: -814.982 where: short stacking energy: -329.742 Base-Backbone interact. energy: -0.311 local terms energy: -347.895858 where: bonds (distance) C4'-P energy: -61.818 bonds (distance) P-C4' energy: -66.472 flat angles C4'-P-C4' energy: -69.846 flat angles P-C4'-P energy: -49.887 tors. eta vs tors. theta energy: -99.874 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: 2, replica: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1096.561248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.561248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.162346 (E_RNA) where: Base-Base interactions energy: -752.226 where: short stacking energy: -336.425 Base-Backbone interact. energy: -0.559 local terms energy: -350.377090 where: bonds (distance) C4'-P energy: -67.168 bonds (distance) P-C4' energy: -60.029 flat angles C4'-P-C4' energy: -74.746 flat angles P-C4'-P energy: -49.974 tors. eta vs tors. theta energy: -98.460 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: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1012.954827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.954827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.265129 (E_RNA) where: Base-Base interactions energy: -696.931 where: short stacking energy: -274.414 Base-Backbone interact. energy: -1.113 local terms energy: -322.220759 where: bonds (distance) C4'-P energy: -60.593 bonds (distance) P-C4' energy: -59.520 flat angles C4'-P-C4' energy: -68.434 flat angles P-C4'-P energy: -55.697 tors. eta vs tors. theta energy: -77.976 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: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1037.044274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.044274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.040707 (E_RNA) where: Base-Base interactions energy: -710.510 where: short stacking energy: -295.683 Base-Backbone interact. energy: -3.309 local terms energy: -325.220899 where: bonds (distance) C4'-P energy: -62.887 bonds (distance) P-C4' energy: -62.329 flat angles C4'-P-C4' energy: -67.226 flat angles P-C4'-P energy: -51.950 tors. eta vs tors. theta energy: -80.830 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -943.134856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.134856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.768676 (E_RNA) where: Base-Base interactions energy: -648.026 where: short stacking energy: -291.153 Base-Backbone interact. energy: -1.334 local terms energy: -301.408893 where: bonds (distance) C4'-P energy: -65.826 bonds (distance) P-C4' energy: -49.636 flat angles C4'-P-C4' energy: -67.548 flat angles P-C4'-P energy: -44.247 tors. eta vs tors. theta energy: -74.151 Dist. restrs. and SS energy: 7.634 (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: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -895.201431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.201431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.813620 (E_RNA) where: Base-Base interactions energy: -607.753 where: short stacking energy: -259.528 Base-Backbone interact. energy: -0.938 local terms energy: -287.123042 where: bonds (distance) C4'-P energy: -53.251 bonds (distance) P-C4' energy: -64.348 flat angles C4'-P-C4' energy: -57.285 flat angles P-C4'-P energy: -42.765 tors. eta vs tors. theta energy: -69.474 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: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -870.018036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.018036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.526147 (E_RNA) where: Base-Base interactions energy: -605.475 where: short stacking energy: -252.510 Base-Backbone interact. energy: 0.140 local terms energy: -265.191595 where: bonds (distance) C4'-P energy: -54.611 bonds (distance) P-C4' energy: -55.429 flat angles C4'-P-C4' energy: -54.680 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -67.361 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: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -788.446300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.446300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.487299 (E_RNA) where: Base-Base interactions energy: -540.392 where: short stacking energy: -226.929 Base-Backbone interact. energy: 0.595 local terms energy: -253.690371 where: bonds (distance) C4'-P energy: -59.447 bonds (distance) P-C4' energy: -57.186 flat angles C4'-P-C4' energy: -51.001 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -52.067 Dist. restrs. and SS energy: 5.041 (S_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: 277 Temperature: 1.300000 Total energy: -757.804518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.804518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.879648 (E_RNA) where: Base-Base interactions energy: -525.226 where: short stacking energy: -203.188 Base-Backbone interact. energy: -1.456 local terms energy: -233.197659 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -51.281 flat angles C4'-P-C4' energy: -55.005 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -51.705 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: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -760.933137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.933137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.851457 (E_RNA) where: Base-Base interactions energy: -533.723 where: short stacking energy: -219.480 Base-Backbone interact. energy: 2.759 local terms energy: -230.888247 where: bonds (distance) C4'-P energy: -50.717 bonds (distance) P-C4' energy: -46.299 flat angles C4'-P-C4' energy: -55.500 flat angles P-C4'-P energy: -34.388 tors. eta vs tors. theta energy: -43.984 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1162.011737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.011737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.026099 (E_RNA) where: Base-Base interactions energy: -806.563 where: short stacking energy: -343.026 Base-Backbone interact. energy: -0.864 local terms energy: -362.599363 where: bonds (distance) C4'-P energy: -70.524 bonds (distance) P-C4' energy: -57.514 flat angles C4'-P-C4' energy: -75.864 flat angles P-C4'-P energy: -54.525 tors. eta vs tors. theta energy: -104.172 Dist. restrs. and SS energy: 8.014 (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: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1102.190100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.190100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.073528 (E_RNA) where: Base-Base interactions energy: -756.676 where: short stacking energy: -326.745 Base-Backbone interact. energy: 0.095 local terms energy: -352.491793 where: bonds (distance) C4'-P energy: -55.566 bonds (distance) P-C4' energy: -67.068 flat angles C4'-P-C4' energy: -76.500 flat angles P-C4'-P energy: -53.945 tors. eta vs tors. theta energy: -99.413 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: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1053.982095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.982095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.970285 (E_RNA) where: Base-Base interactions energy: -736.415 where: short stacking energy: -322.165 Base-Backbone interact. energy: -1.922 local terms energy: -317.633669 where: bonds (distance) C4'-P energy: -62.982 bonds (distance) P-C4' energy: -51.224 flat angles C4'-P-C4' energy: -69.400 flat angles P-C4'-P energy: -45.660 tors. eta vs tors. theta energy: -88.368 Dist. restrs. and SS energy: 1.988 (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: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1007.575130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.575130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.888960 (E_RNA) where: Base-Base interactions energy: -720.957 where: short stacking energy: -285.830 Base-Backbone interact. energy: -0.709 local terms energy: -293.223290 where: bonds (distance) C4'-P energy: -55.530 bonds (distance) P-C4' energy: -56.603 flat angles C4'-P-C4' energy: -62.362 flat angles P-C4'-P energy: -39.442 tors. eta vs tors. theta energy: -79.287 Dist. restrs. and SS energy: 7.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -918.599764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.599764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.500337 (E_RNA) where: Base-Base interactions energy: -630.902 where: short stacking energy: -264.973 Base-Backbone interact. energy: -0.386 local terms energy: -294.211955 where: bonds (distance) C4'-P energy: -49.931 bonds (distance) P-C4' energy: -68.334 flat angles C4'-P-C4' energy: -67.073 flat angles P-C4'-P energy: -50.133 tors. eta vs tors. theta energy: -58.740 Dist. restrs. and SS energy: 6.901 (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: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -905.933328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.933328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.997169 (E_RNA) where: Base-Base interactions energy: -600.761 where: short stacking energy: -244.328 Base-Backbone interact. energy: -0.250 local terms energy: -305.985594 where: bonds (distance) C4'-P energy: -60.748 bonds (distance) P-C4' energy: -63.433 flat angles C4'-P-C4' energy: -62.231 flat angles P-C4'-P energy: -46.099 tors. eta vs tors. theta energy: -73.475 Dist. restrs. and SS energy: 1.064 (S_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: 278 Temperature: 1.200000 Total energy: -884.939332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.939332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.379993 (E_RNA) where: Base-Base interactions energy: -580.080 where: short stacking energy: -247.998 Base-Backbone interact. energy: -0.441 local terms energy: -310.858942 where: bonds (distance) C4'-P energy: -61.640 bonds (distance) P-C4' energy: -56.317 flat angles C4'-P-C4' energy: -72.314 flat angles P-C4'-P energy: -52.114 tors. eta vs tors. theta energy: -68.474 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: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -852.177248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.177248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.696218 (E_RNA) where: Base-Base interactions energy: -579.816 where: short stacking energy: -247.970 Base-Backbone interact. energy: -0.577 local terms energy: -272.302637 where: bonds (distance) C4'-P energy: -57.770 bonds (distance) P-C4' energy: -49.755 flat angles C4'-P-C4' energy: -64.106 flat angles P-C4'-P energy: -37.570 tors. eta vs tors. theta energy: -63.102 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: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -762.434587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.434587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.020468 (E_RNA) where: Base-Base interactions energy: -504.812 where: short stacking energy: -223.415 Base-Backbone interact. energy: -2.630 local terms energy: -257.578432 where: bonds (distance) C4'-P energy: -55.637 bonds (distance) P-C4' energy: -44.548 flat angles C4'-P-C4' energy: -57.055 flat angles P-C4'-P energy: -44.018 tors. eta vs tors. theta energy: -56.320 Dist. restrs. and SS energy: 2.586 (S_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: 278 Temperature: 1.350000 Total energy: -719.671409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.671409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.476983 (E_RNA) where: Base-Base interactions energy: -496.929 where: short stacking energy: -205.576 Base-Backbone interact. energy: -0.160 local terms energy: -228.387982 where: bonds (distance) C4'-P energy: -47.768 bonds (distance) P-C4' energy: -61.270 flat angles C4'-P-C4' energy: -49.336 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -41.380 Dist. restrs. and SS energy: 5.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1168.367764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.367764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.996813 (E_RNA) where: Base-Base interactions energy: -804.917 where: short stacking energy: -345.749 Base-Backbone interact. energy: -1.222 local terms energy: -367.858088 where: bonds (distance) C4'-P energy: -61.458 bonds (distance) P-C4' energy: -66.690 flat angles C4'-P-C4' energy: -76.283 flat angles P-C4'-P energy: -58.301 tors. eta vs tors. theta energy: -105.126 Dist. restrs. and SS energy: 5.629 (S_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: 279 Temperature: 0.950000 Total energy: -1100.386580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.386580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.147658 (E_RNA) where: Base-Base interactions energy: -753.041 where: short stacking energy: -333.122 Base-Backbone interact. energy: -0.899 local terms energy: -352.208481 where: bonds (distance) C4'-P energy: -56.132 bonds (distance) P-C4' energy: -66.216 flat angles C4'-P-C4' energy: -71.612 flat angles P-C4'-P energy: -51.406 tors. eta vs tors. theta energy: -106.842 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: 3, replica: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1057.520035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.520035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.064971 (E_RNA) where: Base-Base interactions energy: -718.049 where: short stacking energy: -314.925 Base-Backbone interact. energy: -1.416 local terms energy: -340.599404 where: bonds (distance) C4'-P energy: -65.781 bonds (distance) P-C4' energy: -52.298 flat angles C4'-P-C4' energy: -75.323 flat angles P-C4'-P energy: -54.712 tors. eta vs tors. theta energy: -92.486 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: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1024.326125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.326125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.538893 (E_RNA) where: Base-Base interactions energy: -696.520 where: short stacking energy: -287.420 Base-Backbone interact. energy: -1.366 local terms energy: -331.652910 where: bonds (distance) C4'-P energy: -64.280 bonds (distance) P-C4' energy: -64.478 flat angles C4'-P-C4' energy: -65.343 flat angles P-C4'-P energy: -53.718 tors. eta vs tors. theta energy: -83.834 Dist. restrs. and SS energy: 5.213 (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: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -969.409830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.409830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.611575 (E_RNA) where: Base-Base interactions energy: -654.006 where: short stacking energy: -310.123 Base-Backbone interact. energy: -0.319 local terms energy: -321.286931 where: bonds (distance) C4'-P energy: -70.172 bonds (distance) P-C4' energy: -55.499 flat angles C4'-P-C4' energy: -64.791 flat angles P-C4'-P energy: -40.374 tors. eta vs tors. theta energy: -90.451 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: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -945.453439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.453439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.861560 (E_RNA) where: Base-Base interactions energy: -634.449 where: short stacking energy: -265.063 Base-Backbone interact. energy: -1.679 local terms energy: -309.732992 where: bonds (distance) C4'-P energy: -57.755 bonds (distance) P-C4' energy: -57.902 flat angles C4'-P-C4' energy: -63.431 flat angles P-C4'-P energy: -48.006 tors. eta vs tors. theta energy: -82.639 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: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -853.873639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.873639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.058239 (E_RNA) where: Base-Base interactions energy: -583.521 where: short stacking energy: -262.199 Base-Backbone interact. energy: -0.769 local terms energy: -279.768228 where: bonds (distance) C4'-P energy: -56.633 bonds (distance) P-C4' energy: -51.390 flat angles C4'-P-C4' energy: -65.663 flat angles P-C4'-P energy: -37.817 tors. eta vs tors. theta energy: -68.266 Dist. restrs. and SS energy: 10.185 (S_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: -850.994617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.994617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.965623 (E_RNA) where: Base-Base interactions energy: -559.359 where: short stacking energy: -248.827 Base-Backbone interact. energy: -0.851 local terms energy: -291.755517 where: bonds (distance) C4'-P energy: -57.678 bonds (distance) P-C4' energy: -54.536 flat angles C4'-P-C4' energy: -63.685 flat angles P-C4'-P energy: -43.391 tors. eta vs tors. theta energy: -72.467 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -748.199646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.199646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.821915 (E_RNA) where: Base-Base interactions energy: -511.080 where: short stacking energy: -215.813 Base-Backbone interact. energy: -1.103 local terms energy: -242.639729 where: bonds (distance) C4'-P energy: -48.692 bonds (distance) P-C4' energy: -55.781 flat angles C4'-P-C4' energy: -54.148 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: -50.889 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: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -734.207665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.207665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.519945 (E_RNA) where: Base-Base interactions energy: -479.640 where: short stacking energy: -210.626 Base-Backbone interact. energy: 0.997 local terms energy: -258.877023 where: bonds (distance) C4'-P energy: -35.604 bonds (distance) P-C4' energy: -58.425 flat angles C4'-P-C4' energy: -64.759 flat angles P-C4'-P energy: -44.572 tors. eta vs tors. theta energy: -55.518 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1178.145168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.145168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.935108 (E_RNA) where: Base-Base interactions energy: -827.828 where: short stacking energy: -338.008 Base-Backbone interact. energy: -0.667 local terms energy: -356.440459 where: bonds (distance) C4'-P energy: -61.076 bonds (distance) P-C4' energy: -70.517 flat angles C4'-P-C4' energy: -76.154 flat angles P-C4'-P energy: -49.215 tors. eta vs tors. theta energy: -99.479 Dist. restrs. and SS energy: 6.790 (S_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: 280 Temperature: 0.950000 Total energy: -1110.425836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.425836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.952518 (E_RNA) where: Base-Base interactions energy: -777.177 where: short stacking energy: -337.948 Base-Backbone interact. energy: -1.986 local terms energy: -337.790174 where: bonds (distance) C4'-P energy: -64.361 bonds (distance) P-C4' energy: -56.837 flat angles C4'-P-C4' energy: -68.434 flat angles P-C4'-P energy: -46.206 tors. eta vs tors. theta energy: -101.953 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: 3, replica: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1051.768739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.768739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.986654 (E_RNA) where: Base-Base interactions energy: -717.520 where: short stacking energy: -297.652 Base-Backbone interact. energy: 0.157 local terms energy: -335.623826 where: bonds (distance) C4'-P energy: -67.001 bonds (distance) P-C4' energy: -61.567 flat angles C4'-P-C4' energy: -72.473 flat angles P-C4'-P energy: -46.259 tors. eta vs tors. theta energy: -88.324 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: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1005.797741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.797741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.333105 (E_RNA) where: Base-Base interactions energy: -696.784 where: short stacking energy: -272.473 Base-Backbone interact. energy: -0.617 local terms energy: -314.931263 where: bonds (distance) C4'-P energy: -62.114 bonds (distance) P-C4' energy: -66.947 flat angles C4'-P-C4' energy: -61.425 flat angles P-C4'-P energy: -46.417 tors. eta vs tors. theta energy: -78.029 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: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -946.263176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.263176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.333565 (E_RNA) where: Base-Base interactions energy: -645.455 where: short stacking energy: -279.779 Base-Backbone interact. energy: 2.247 local terms energy: -305.125747 where: bonds (distance) C4'-P energy: -67.831 bonds (distance) P-C4' energy: -57.454 flat angles C4'-P-C4' energy: -62.114 flat angles P-C4'-P energy: -39.091 tors. eta vs tors. theta energy: -78.636 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: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -936.594425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.594425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.100172 (E_RNA) where: Base-Base interactions energy: -632.038 where: short stacking energy: -266.520 Base-Backbone interact. energy: 0.925 local terms energy: -312.987808 where: bonds (distance) C4'-P energy: -58.223 bonds (distance) P-C4' energy: -63.896 flat angles C4'-P-C4' energy: -67.008 flat angles P-C4'-P energy: -42.540 tors. eta vs tors. theta energy: -81.320 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: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -874.129235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.129235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.610659 (E_RNA) where: Base-Base interactions energy: -591.765 where: short stacking energy: -255.313 Base-Backbone interact. energy: -0.959 local terms energy: -281.886806 where: bonds (distance) C4'-P energy: -47.926 bonds (distance) P-C4' energy: -59.847 flat angles C4'-P-C4' energy: -60.854 flat angles P-C4'-P energy: -48.481 tors. eta vs tors. theta energy: -64.778 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: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -796.559886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.559886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.913236 (E_RNA) where: Base-Base interactions energy: -525.290 where: short stacking energy: -228.324 Base-Backbone interact. energy: -0.207 local terms energy: -277.416413 where: bonds (distance) C4'-P energy: -50.314 bonds (distance) P-C4' energy: -56.955 flat angles C4'-P-C4' energy: -52.853 flat angles P-C4'-P energy: -48.320 tors. eta vs tors. theta energy: -68.974 Dist. restrs. and SS energy: 6.353 (S_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: 280 Temperature: 1.300000 Total energy: -738.225060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.225060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.822335 (E_RNA) where: Base-Base interactions energy: -492.107 where: short stacking energy: -204.387 Base-Backbone interact. energy: -0.937 local terms energy: -250.777672 where: bonds (distance) C4'-P energy: -54.062 bonds (distance) P-C4' energy: -60.721 flat angles C4'-P-C4' energy: -54.332 flat angles P-C4'-P energy: -37.276 tors. eta vs tors. theta energy: -44.386 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: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -766.086201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.086201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.077584 (E_RNA) where: Base-Base interactions energy: -507.339 where: short stacking energy: -205.722 Base-Backbone interact. energy: 5.465 local terms energy: -265.203493 where: bonds (distance) C4'-P energy: -55.822 bonds (distance) P-C4' energy: -63.711 flat angles C4'-P-C4' energy: -59.345 flat angles P-C4'-P energy: -42.766 tors. eta vs tors. theta energy: -43.560 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1171.867012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.867012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.525987 (E_RNA) where: Base-Base interactions energy: -798.959 where: short stacking energy: -347.740 Base-Backbone interact. energy: -0.177 local terms energy: -378.390267 where: bonds (distance) C4'-P energy: -66.975 bonds (distance) P-C4' energy: -65.388 flat angles C4'-P-C4' energy: -80.099 flat angles P-C4'-P energy: -54.795 tors. eta vs tors. theta energy: -111.132 Dist. restrs. and SS energy: 5.659 (S_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: 281 Temperature: 0.950000 Total energy: -1131.364087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.364087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.477124 (E_RNA) where: Base-Base interactions energy: -797.163 where: short stacking energy: -342.979 Base-Backbone interact. energy: 0.920 local terms energy: -341.234376 where: bonds (distance) C4'-P energy: -59.063 bonds (distance) P-C4' energy: -63.511 flat angles C4'-P-C4' energy: -68.725 flat angles P-C4'-P energy: -45.841 tors. eta vs tors. theta energy: -104.095 Dist. restrs. and SS energy: 6.113 (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: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1060.445231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.445231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.327531 (E_RNA) where: Base-Base interactions energy: -721.653 where: short stacking energy: -303.793 Base-Backbone interact. energy: -0.497 local terms energy: -340.177817 where: bonds (distance) C4'-P energy: -64.246 bonds (distance) P-C4' energy: -68.619 flat angles C4'-P-C4' energy: -68.549 flat angles P-C4'-P energy: -47.542 tors. eta vs tors. theta energy: -91.222 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: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -988.775015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.775015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.531334 (E_RNA) where: Base-Base interactions energy: -684.037 where: short stacking energy: -278.757 Base-Backbone interact. energy: -1.570 local terms energy: -308.923765 where: bonds (distance) C4'-P energy: -67.065 bonds (distance) P-C4' energy: -55.616 flat angles C4'-P-C4' energy: -67.828 flat angles P-C4'-P energy: -38.009 tors. eta vs tors. theta energy: -80.407 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: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -950.071811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.071811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.055408 (E_RNA) where: Base-Base interactions energy: -650.296 where: short stacking energy: -269.343 Base-Backbone interact. energy: -0.497 local terms energy: -301.262543 where: bonds (distance) C4'-P energy: -55.587 bonds (distance) P-C4' energy: -64.508 flat angles C4'-P-C4' energy: -67.918 flat angles P-C4'-P energy: -41.982 tors. eta vs tors. theta energy: -71.267 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: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -917.789644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.789644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.116523 (E_RNA) where: Base-Base interactions energy: -621.356 where: short stacking energy: -286.955 Base-Backbone interact. energy: -0.323 local terms energy: -301.437419 where: bonds (distance) C4'-P energy: -49.583 bonds (distance) P-C4' energy: -58.350 flat angles C4'-P-C4' energy: -71.973 flat angles P-C4'-P energy: -45.179 tors. eta vs tors. theta energy: -76.352 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: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -860.466724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.466724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.991318 (E_RNA) where: Base-Base interactions energy: -603.192 where: short stacking energy: -259.084 Base-Backbone interact. energy: 0.843 local terms energy: -259.642985 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -58.150 flat angles C4'-P-C4' energy: -53.515 flat angles P-C4'-P energy: -34.994 tors. eta vs tors. theta energy: -65.093 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: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -822.036058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.036058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.347242 (E_RNA) where: Base-Base interactions energy: -557.329 where: short stacking energy: -242.272 Base-Backbone interact. energy: 2.833 local terms energy: -270.850780 where: bonds (distance) C4'-P energy: -53.866 bonds (distance) P-C4' energy: -54.978 flat angles C4'-P-C4' energy: -62.669 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -64.816 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: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -802.609996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.609996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.006637 (E_RNA) where: Base-Base interactions energy: -556.272 where: short stacking energy: -235.845 Base-Backbone interact. energy: 2.528 local terms energy: -249.262672 where: bonds (distance) C4'-P energy: -49.377 bonds (distance) P-C4' energy: -52.283 flat angles C4'-P-C4' energy: -51.958 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -64.964 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: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -731.930659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.930659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.595083 (E_RNA) where: Base-Base interactions energy: -480.752 where: short stacking energy: -215.348 Base-Backbone interact. energy: -0.834 local terms energy: -256.009718 where: bonds (distance) C4'-P energy: -63.668 bonds (distance) P-C4' energy: -48.906 flat angles C4'-P-C4' energy: -58.317 flat angles P-C4'-P energy: -36.789 tors. eta vs tors. theta energy: -48.330 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: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1176.418639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.418639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.631913 (E_RNA) where: Base-Base interactions energy: -819.886 where: short stacking energy: -350.051 Base-Backbone interact. energy: -0.953 local terms energy: -361.792433 where: bonds (distance) C4'-P energy: -67.477 bonds (distance) P-C4' energy: -65.114 flat angles C4'-P-C4' energy: -74.892 flat angles P-C4'-P energy: -49.175 tors. eta vs tors. theta energy: -105.134 Dist. restrs. and SS energy: 6.213 (S_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: 282 Temperature: 0.950000 Total energy: -1132.993230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.993230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.761253 (E_RNA) where: Base-Base interactions energy: -777.644 where: short stacking energy: -326.752 Base-Backbone interact. energy: -0.848 local terms energy: -360.269058 where: bonds (distance) C4'-P energy: -70.108 bonds (distance) P-C4' energy: -70.173 flat angles C4'-P-C4' energy: -68.503 flat angles P-C4'-P energy: -51.030 tors. eta vs tors. theta energy: -100.455 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: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1036.115741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.115741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.766894 (E_RNA) where: Base-Base interactions energy: -711.369 where: short stacking energy: -308.340 Base-Backbone interact. energy: 2.270 local terms energy: -328.667923 where: bonds (distance) C4'-P energy: -55.926 bonds (distance) P-C4' energy: -67.077 flat angles C4'-P-C4' energy: -71.902 flat angles P-C4'-P energy: -41.756 tors. eta vs tors. theta energy: -92.006 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -976.559423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.559423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.900744 (E_RNA) where: Base-Base interactions energy: -671.297 where: short stacking energy: -306.432 Base-Backbone interact. energy: 2.215 local terms energy: -313.818535 where: bonds (distance) C4'-P energy: -52.137 bonds (distance) P-C4' energy: -61.330 flat angles C4'-P-C4' energy: -67.969 flat angles P-C4'-P energy: -44.648 tors. eta vs tors. theta energy: -87.734 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: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -939.737901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.737901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.528409 (E_RNA) where: Base-Base interactions energy: -642.840 where: short stacking energy: -290.884 Base-Backbone interact. energy: 0.652 local terms energy: -304.340576 where: bonds (distance) C4'-P energy: -63.654 bonds (distance) P-C4' energy: -65.568 flat angles C4'-P-C4' energy: -66.501 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -78.381 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: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -937.852653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.852653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.819212 (E_RNA) where: Base-Base interactions energy: -651.969 where: short stacking energy: -281.429 Base-Backbone interact. energy: -1.127 local terms energy: -286.722922 where: bonds (distance) C4'-P energy: -47.404 bonds (distance) P-C4' energy: -47.224 flat angles C4'-P-C4' energy: -69.367 flat angles P-C4'-P energy: -44.887 tors. eta vs tors. theta energy: -77.842 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: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -831.964706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.964706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.290265 (E_RNA) where: Base-Base interactions energy: -550.056 where: short stacking energy: -218.454 Base-Backbone interact. energy: -0.842 local terms energy: -283.392222 where: bonds (distance) C4'-P energy: -51.188 bonds (distance) P-C4' energy: -63.545 flat angles C4'-P-C4' energy: -68.699 flat angles P-C4'-P energy: -48.995 tors. eta vs tors. theta energy: -50.965 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: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -821.084333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.084333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.824143 (E_RNA) where: Base-Base interactions energy: -568.481 where: short stacking energy: -235.771 Base-Backbone interact. energy: -1.132 local terms energy: -252.211140 where: bonds (distance) C4'-P energy: -58.777 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -53.534 flat angles P-C4'-P energy: -37.879 tors. eta vs tors. theta energy: -61.039 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: 9, replica: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -795.010243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.010243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.759879 (E_RNA) where: Base-Base interactions energy: -547.840 where: short stacking energy: -219.832 Base-Backbone interact. energy: -0.686 local terms energy: -247.233109 where: bonds (distance) C4'-P energy: -51.289 bonds (distance) P-C4' energy: -54.620 flat angles C4'-P-C4' energy: -55.085 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -55.126 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: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -738.376959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.376959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.424531 (E_RNA) where: Base-Base interactions energy: -509.556 where: short stacking energy: -186.195 Base-Backbone interact. energy: -2.454 local terms energy: -235.414469 where: bonds (distance) C4'-P energy: -52.962 bonds (distance) P-C4' energy: -55.192 flat angles C4'-P-C4' energy: -48.136 flat angles P-C4'-P energy: -38.042 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: 9.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1186.929146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.929146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.296296 (E_RNA) where: Base-Base interactions energy: -824.747 where: short stacking energy: -336.845 Base-Backbone interact. energy: 0.913 local terms energy: -368.462297 where: bonds (distance) C4'-P energy: -57.781 bonds (distance) P-C4' energy: -70.522 flat angles C4'-P-C4' energy: -80.642 flat angles P-C4'-P energy: -60.281 tors. eta vs tors. theta energy: -99.237 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: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1117.651565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.651565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.679773 (E_RNA) where: Base-Base interactions energy: -767.197 where: short stacking energy: -353.389 Base-Backbone interact. energy: -1.182 local terms energy: -356.300738 where: bonds (distance) C4'-P energy: -56.247 bonds (distance) P-C4' energy: -58.622 flat angles C4'-P-C4' energy: -80.521 flat angles P-C4'-P energy: -58.612 tors. eta vs tors. theta energy: -102.299 Dist. restrs. and SS energy: 7.028 (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: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1044.234620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.234620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.234490 (E_RNA) where: Base-Base interactions energy: -704.686 where: short stacking energy: -306.210 Base-Backbone interact. energy: -0.251 local terms energy: -341.297107 where: bonds (distance) C4'-P energy: -58.038 bonds (distance) P-C4' energy: -65.230 flat angles C4'-P-C4' energy: -76.220 flat angles P-C4'-P energy: -50.895 tors. eta vs tors. theta energy: -90.914 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -952.207181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.207181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.590438 (E_RNA) where: Base-Base interactions energy: -660.841 where: short stacking energy: -272.305 Base-Backbone interact. energy: 2.820 local terms energy: -301.569462 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -65.059 flat angles C4'-P-C4' energy: -66.298 flat angles P-C4'-P energy: -44.488 tors. eta vs tors. theta energy: -77.742 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: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -953.386602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.386602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.837433 (E_RNA) where: Base-Base interactions energy: -639.579 where: short stacking energy: -278.682 Base-Backbone interact. energy: -0.111 local terms energy: -319.147448 where: bonds (distance) C4'-P energy: -54.070 bonds (distance) P-C4' energy: -67.017 flat angles C4'-P-C4' energy: -70.053 flat angles P-C4'-P energy: -55.127 tors. eta vs tors. theta energy: -72.881 Dist. restrs. and SS energy: 5.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -942.932415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.932415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.620215 (E_RNA) where: Base-Base interactions energy: -639.266 where: short stacking energy: -260.257 Base-Backbone interact. energy: -0.733 local terms energy: -304.620969 where: bonds (distance) C4'-P energy: -58.804 bonds (distance) P-C4' energy: -56.733 flat angles C4'-P-C4' energy: -67.477 flat angles P-C4'-P energy: -38.217 tors. eta vs tors. theta energy: -83.391 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: 283 Temperature: 1.200000 Total energy: -845.251788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.251788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.583636 (E_RNA) where: Base-Base interactions energy: -580.742 where: short stacking energy: -227.003 Base-Backbone interact. energy: 1.346 local terms energy: -268.186785 where: bonds (distance) C4'-P energy: -46.776 bonds (distance) P-C4' energy: -66.114 flat angles C4'-P-C4' energy: -56.607 flat angles P-C4'-P energy: -42.036 tors. eta vs tors. theta energy: -56.655 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: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -837.654587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.654587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.977714 (E_RNA) where: Base-Base interactions energy: -582.980 where: short stacking energy: -247.687 Base-Backbone interact. energy: -1.067 local terms energy: -253.931291 where: bonds (distance) C4'-P energy: -60.964 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -58.115 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -63.809 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: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -794.712119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.712119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.860505 (E_RNA) where: Base-Base interactions energy: -538.548 where: short stacking energy: -223.170 Base-Backbone interact. energy: -0.417 local terms energy: -258.895712 where: bonds (distance) C4'-P energy: -57.934 bonds (distance) P-C4' energy: -58.598 flat angles C4'-P-C4' energy: -49.290 flat angles P-C4'-P energy: -41.890 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -714.840160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.840160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.306797 (E_RNA) where: Base-Base interactions energy: -490.934 where: short stacking energy: -213.717 Base-Backbone interact. energy: 7.011 local terms energy: -235.383631 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -60.319 flat angles C4'-P-C4' energy: -56.907 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -46.520 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: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1170.870297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.870297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.786465 (E_RNA) where: Base-Base interactions energy: -812.446 where: short stacking energy: -340.734 Base-Backbone interact. energy: -0.466 local terms energy: -363.874590 where: bonds (distance) C4'-P energy: -68.038 bonds (distance) P-C4' energy: -64.736 flat angles C4'-P-C4' energy: -74.117 flat angles P-C4'-P energy: -51.769 tors. eta vs tors. theta energy: -105.214 Dist. restrs. and SS energy: 5.916 (S_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: 284 Temperature: 0.950000 Total energy: -1134.234051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.234051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.368520 (E_RNA) where: Base-Base interactions energy: -782.893 where: short stacking energy: -342.698 Base-Backbone interact. energy: -0.258 local terms energy: -357.218195 where: bonds (distance) C4'-P energy: -61.409 bonds (distance) P-C4' energy: -66.744 flat angles C4'-P-C4' energy: -76.512 flat angles P-C4'-P energy: -49.245 tors. eta vs tors. theta energy: -103.309 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: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1053.933827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.933827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.925343 (E_RNA) where: Base-Base interactions energy: -717.653 where: short stacking energy: -301.829 Base-Backbone interact. energy: 1.740 local terms energy: -340.013011 where: bonds (distance) C4'-P energy: -67.380 bonds (distance) P-C4' energy: -62.182 flat angles C4'-P-C4' energy: -73.496 flat angles P-C4'-P energy: -48.857 tors. eta vs tors. theta energy: -88.098 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -963.039570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.039570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.993064 (E_RNA) where: Base-Base interactions energy: -655.513 where: short stacking energy: -292.632 Base-Backbone interact. energy: -0.562 local terms energy: -313.918412 where: bonds (distance) C4'-P energy: -56.943 bonds (distance) P-C4' energy: -62.145 flat angles C4'-P-C4' energy: -70.155 flat angles P-C4'-P energy: -48.742 tors. eta vs tors. theta energy: -75.933 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: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -941.267692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.267692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.910359 (E_RNA) where: Base-Base interactions energy: -645.523 where: short stacking energy: -281.654 Base-Backbone interact. energy: 0.072 local terms energy: -302.459475 where: bonds (distance) C4'-P energy: -55.729 bonds (distance) P-C4' energy: -63.907 flat angles C4'-P-C4' energy: -66.455 flat angles P-C4'-P energy: -45.074 tors. eta vs tors. theta energy: -71.296 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: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -916.317147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.317147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.953575 (E_RNA) where: Base-Base interactions energy: -620.148 where: short stacking energy: -262.356 Base-Backbone interact. energy: -1.844 local terms energy: -295.961781 where: bonds (distance) C4'-P energy: -57.625 bonds (distance) P-C4' energy: -61.359 flat angles C4'-P-C4' energy: -61.504 flat angles P-C4'-P energy: -44.287 tors. eta vs tors. theta energy: -71.186 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: 284 Temperature: 1.200000 Total energy: -820.627395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.627395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.783255 (E_RNA) where: Base-Base interactions energy: -562.014 where: short stacking energy: -233.611 Base-Backbone interact. energy: 1.304 local terms energy: -261.072532 where: bonds (distance) C4'-P energy: -48.608 bonds (distance) P-C4' energy: -58.669 flat angles C4'-P-C4' energy: -66.858 flat angles P-C4'-P energy: -39.371 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 1.156 (S_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: 284 Temperature: 1.250000 Total energy: -816.701089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.701089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.942650 (E_RNA) where: Base-Base interactions energy: -558.777 where: short stacking energy: -230.040 Base-Backbone interact. energy: 0.259 local terms energy: -260.424758 where: bonds (distance) C4'-P energy: -45.171 bonds (distance) P-C4' energy: -62.061 flat angles C4'-P-C4' energy: -58.055 flat angles P-C4'-P energy: -44.855 tors. eta vs tors. theta energy: -50.284 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: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -748.029389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.029389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.959470 (E_RNA) where: Base-Base interactions energy: -491.214 where: short stacking energy: -214.596 Base-Backbone interact. energy: -0.952 local terms energy: -257.793692 where: bonds (distance) C4'-P energy: -50.053 bonds (distance) P-C4' energy: -62.888 flat angles C4'-P-C4' energy: -64.790 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -54.881 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: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -720.592657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.592657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.733868 (E_RNA) where: Base-Base interactions energy: -513.154 where: short stacking energy: -209.050 Base-Backbone interact. energy: -1.083 local terms energy: -214.497035 where: bonds (distance) C4'-P energy: -50.431 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -57.694 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -43.905 Dist. restrs. and SS energy: 8.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1169.864201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.864201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.268362 (E_RNA) where: Base-Base interactions energy: -808.238 where: short stacking energy: -344.427 Base-Backbone interact. energy: -0.991 local terms energy: -367.039349 where: bonds (distance) C4'-P energy: -64.714 bonds (distance) P-C4' energy: -58.992 flat angles C4'-P-C4' energy: -82.640 flat angles P-C4'-P energy: -54.408 tors. eta vs tors. theta energy: -106.286 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: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1121.094463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.094463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.435301 (E_RNA) where: Base-Base interactions energy: -779.170 where: short stacking energy: -339.817 Base-Backbone interact. energy: -0.598 local terms energy: -348.667025 where: bonds (distance) C4'-P energy: -61.752 bonds (distance) P-C4' energy: -66.307 flat angles C4'-P-C4' energy: -74.489 flat angles P-C4'-P energy: -43.907 tors. eta vs tors. theta energy: -102.212 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: 3, replica: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1065.410738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.410738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.296034 (E_RNA) where: Base-Base interactions energy: -741.851 where: short stacking energy: -308.851 Base-Backbone interact. energy: -0.131 local terms energy: -325.314110 where: bonds (distance) C4'-P energy: -60.428 bonds (distance) P-C4' energy: -64.099 flat angles C4'-P-C4' energy: -64.831 flat angles P-C4'-P energy: -42.608 tors. eta vs tors. theta energy: -93.349 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: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -991.641318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.641318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.628197 (E_RNA) where: Base-Base interactions energy: -665.504 where: short stacking energy: -304.449 Base-Backbone interact. energy: -0.503 local terms energy: -330.621423 where: bonds (distance) C4'-P energy: -54.248 bonds (distance) P-C4' energy: -61.262 flat angles C4'-P-C4' energy: -70.136 flat angles P-C4'-P energy: -55.894 tors. eta vs tors. theta energy: -89.081 Dist. restrs. and SS energy: 4.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -957.087023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.087023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.176971 (E_RNA) where: Base-Base interactions energy: -656.235 where: short stacking energy: -287.488 Base-Backbone interact. energy: -0.642 local terms energy: -307.300013 where: bonds (distance) C4'-P energy: -59.875 bonds (distance) P-C4' energy: -64.900 flat angles C4'-P-C4' energy: -62.552 flat angles P-C4'-P energy: -37.061 tors. eta vs tors. theta energy: -82.912 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: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -906.680275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.680275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.084946 (E_RNA) where: Base-Base interactions energy: -611.600 where: short stacking energy: -248.831 Base-Backbone interact. energy: -1.770 local terms energy: -294.715396 where: bonds (distance) C4'-P energy: -48.236 bonds (distance) P-C4' energy: -57.169 flat angles C4'-P-C4' energy: -67.755 flat angles P-C4'-P energy: -52.573 tors. eta vs tors. theta energy: -68.982 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -816.108849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.108849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.636158 (E_RNA) where: Base-Base interactions energy: -559.046 where: short stacking energy: -227.153 Base-Backbone interact. energy: -1.302 local terms energy: -263.288306 where: bonds (distance) C4'-P energy: -54.419 bonds (distance) P-C4' energy: -58.103 flat angles C4'-P-C4' energy: -56.870 flat angles P-C4'-P energy: -45.714 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 7.527 (S_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: 285 Temperature: 1.250000 Total energy: -799.345205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.345205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.426163 (E_RNA) where: Base-Base interactions energy: -528.367 where: short stacking energy: -229.932 Base-Backbone interact. energy: -0.488 local terms energy: -271.570402 where: bonds (distance) C4'-P energy: -46.252 bonds (distance) P-C4' energy: -68.154 flat angles C4'-P-C4' energy: -53.266 flat angles P-C4'-P energy: -42.686 tors. eta vs tors. theta energy: -61.212 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: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -774.835035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.835035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.505203 (E_RNA) where: Base-Base interactions energy: -542.785 where: short stacking energy: -235.715 Base-Backbone interact. energy: 4.079 local terms energy: -237.799672 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -53.166 flat angles C4'-P-C4' energy: -63.790 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 1.670 (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: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -769.870082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.870082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.338416 (E_RNA) where: Base-Base interactions energy: -519.104 where: short stacking energy: -214.946 Base-Backbone interact. energy: 0.704 local terms energy: -253.938084 where: bonds (distance) C4'-P energy: -49.651 bonds (distance) P-C4' energy: -58.330 flat angles C4'-P-C4' energy: -65.650 flat angles P-C4'-P energy: -36.026 tors. eta vs tors. theta energy: -44.281 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1168.822373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.822373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.118632 (E_RNA) where: Base-Base interactions energy: -815.383 where: short stacking energy: -337.532 Base-Backbone interact. energy: -0.413 local terms energy: -358.322264 where: bonds (distance) C4'-P energy: -58.490 bonds (distance) P-C4' energy: -63.419 flat angles C4'-P-C4' energy: -72.722 flat angles P-C4'-P energy: -56.553 tors. eta vs tors. theta energy: -107.138 Dist. restrs. and SS energy: 5.296 (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: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1115.086592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.086592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.638847 (E_RNA) where: Base-Base interactions energy: -779.489 where: short stacking energy: -316.484 Base-Backbone interact. energy: -0.661 local terms energy: -341.489157 where: bonds (distance) C4'-P energy: -54.764 bonds (distance) P-C4' energy: -69.906 flat angles C4'-P-C4' energy: -66.205 flat angles P-C4'-P energy: -50.042 tors. eta vs tors. theta energy: -100.573 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: 3, replica: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1080.402248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.402248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.467626 (E_RNA) where: Base-Base interactions energy: -756.187 where: short stacking energy: -328.320 Base-Backbone interact. energy: -2.746 local terms energy: -323.534458 where: bonds (distance) C4'-P energy: -50.917 bonds (distance) P-C4' energy: -61.837 flat angles C4'-P-C4' energy: -69.079 flat angles P-C4'-P energy: -46.677 tors. eta vs tors. theta energy: -95.024 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: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -977.441551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.441551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.309601 (E_RNA) where: Base-Base interactions energy: -665.270 where: short stacking energy: -305.870 Base-Backbone interact. energy: -0.890 local terms energy: -318.149704 where: bonds (distance) C4'-P energy: -59.253 bonds (distance) P-C4' energy: -59.455 flat angles C4'-P-C4' energy: -72.141 flat angles P-C4'-P energy: -47.069 tors. eta vs tors. theta energy: -80.233 Dist. restrs. and SS energy: 6.868 (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: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -953.459938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.459938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.523908 (E_RNA) where: Base-Base interactions energy: -650.011 where: short stacking energy: -279.278 Base-Backbone interact. energy: -1.532 local terms energy: -306.981031 where: bonds (distance) C4'-P energy: -64.411 bonds (distance) P-C4' energy: -71.443 flat angles C4'-P-C4' energy: -51.541 flat angles P-C4'-P energy: -41.900 tors. eta vs tors. theta energy: -77.685 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: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -915.216977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.216977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.479420 (E_RNA) where: Base-Base interactions energy: -632.706 where: short stacking energy: -264.256 Base-Backbone interact. energy: 1.045 local terms energy: -290.818976 where: bonds (distance) C4'-P energy: -52.645 bonds (distance) P-C4' energy: -52.385 flat angles C4'-P-C4' energy: -66.093 flat angles P-C4'-P energy: -51.436 tors. eta vs tors. theta energy: -68.260 Dist. restrs. and SS energy: 7.262 (S_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: 286 Temperature: 1.200000 Total energy: -779.698923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.698923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.573339 (E_RNA) where: Base-Base interactions energy: -529.767 where: short stacking energy: -210.057 Base-Backbone interact. energy: 0.372 local terms energy: -252.178128 where: bonds (distance) C4'-P energy: -44.674 bonds (distance) P-C4' energy: -55.810 flat angles C4'-P-C4' energy: -55.501 flat angles P-C4'-P energy: -46.459 tors. eta vs tors. theta energy: -49.735 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: 286 Temperature: 1.250000 Total energy: -795.711039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.711039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.671451 (E_RNA) where: Base-Base interactions energy: -525.900 where: short stacking energy: -211.405 Base-Backbone interact. energy: 1.449 local terms energy: -278.220692 where: bonds (distance) C4'-P energy: -63.030 bonds (distance) P-C4' energy: -63.017 flat angles C4'-P-C4' energy: -61.205 flat angles P-C4'-P energy: -32.893 tors. eta vs tors. theta energy: -58.075 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: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -770.393577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.393577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.218113 (E_RNA) where: Base-Base interactions energy: -524.862 where: short stacking energy: -215.021 Base-Backbone interact. energy: 4.672 local terms energy: -251.027965 where: bonds (distance) C4'-P energy: -47.426 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -59.814 flat angles P-C4'-P energy: -40.519 tors. eta vs tors. theta energy: -59.728 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: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -742.293534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.293534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.391931 (E_RNA) where: Base-Base interactions energy: -505.400 where: short stacking energy: -201.935 Base-Backbone interact. energy: 0.226 local terms energy: -245.217978 where: bonds (distance) C4'-P energy: -55.410 bonds (distance) P-C4' energy: -49.904 flat angles C4'-P-C4' energy: -47.930 flat angles P-C4'-P energy: -40.493 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 8.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1165.313786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.313786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.865303 (E_RNA) where: Base-Base interactions energy: -806.542 where: short stacking energy: -346.643 Base-Backbone interact. energy: -0.453 local terms energy: -363.870376 where: bonds (distance) C4'-P energy: -65.773 bonds (distance) P-C4' energy: -69.890 flat angles C4'-P-C4' energy: -74.148 flat angles P-C4'-P energy: -52.224 tors. eta vs tors. theta energy: -101.834 Dist. restrs. and SS energy: 5.552 (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: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1107.167516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.167516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.102849 (E_RNA) where: Base-Base interactions energy: -768.824 where: short stacking energy: -331.012 Base-Backbone interact. energy: -1.459 local terms energy: -340.820436 where: bonds (distance) C4'-P energy: -65.223 bonds (distance) P-C4' energy: -60.262 flat angles C4'-P-C4' energy: -68.775 flat angles P-C4'-P energy: -46.392 tors. eta vs tors. theta energy: -100.169 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1054.932582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.932582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.563864 (E_RNA) where: Base-Base interactions energy: -735.897 where: short stacking energy: -324.921 Base-Backbone interact. energy: 0.437 local terms energy: -321.103530 where: bonds (distance) C4'-P energy: -59.871 bonds (distance) P-C4' energy: -62.889 flat angles C4'-P-C4' energy: -68.642 flat angles P-C4'-P energy: -38.828 tors. eta vs tors. theta energy: -90.875 Dist. restrs. and SS energy: 1.631 (S_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: 287 Temperature: 1.050000 Total energy: -982.401094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.401094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.443975 (E_RNA) where: Base-Base interactions energy: -668.593 where: short stacking energy: -270.914 Base-Backbone interact. energy: -0.965 local terms energy: -316.885905 where: bonds (distance) C4'-P energy: -59.110 bonds (distance) P-C4' energy: -59.543 flat angles C4'-P-C4' energy: -65.179 flat angles P-C4'-P energy: -49.593 tors. eta vs tors. theta energy: -83.461 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -954.857607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.857607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.814256 (E_RNA) where: Base-Base interactions energy: -648.939 where: short stacking energy: -289.297 Base-Backbone interact. energy: -0.966 local terms energy: -310.909448 where: bonds (distance) C4'-P energy: -56.533 bonds (distance) P-C4' energy: -56.543 flat angles C4'-P-C4' energy: -71.010 flat angles P-C4'-P energy: -47.238 tors. eta vs tors. theta energy: -79.585 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: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -888.144291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.144291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.416797 (E_RNA) where: Base-Base interactions energy: -604.680 where: short stacking energy: -253.035 Base-Backbone interact. energy: -0.678 local terms energy: -290.059263 where: bonds (distance) C4'-P energy: -60.896 bonds (distance) P-C4' energy: -59.602 flat angles C4'-P-C4' energy: -54.131 flat angles P-C4'-P energy: -46.269 tors. eta vs tors. theta energy: -69.161 Dist. restrs. and SS energy: 7.273 (S_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: 287 Temperature: 1.200000 Total energy: -829.233537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.233537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.547522 (E_RNA) where: Base-Base interactions energy: -560.169 where: short stacking energy: -248.177 Base-Backbone interact. energy: -1.768 local terms energy: -270.610046 where: bonds (distance) C4'-P energy: -48.270 bonds (distance) P-C4' energy: -51.654 flat angles C4'-P-C4' energy: -69.304 flat angles P-C4'-P energy: -39.672 tors. eta vs tors. theta energy: -61.710 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: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -815.782075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.782075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.517164 (E_RNA) where: Base-Base interactions energy: -559.599 where: short stacking energy: -222.098 Base-Backbone interact. energy: -0.816 local terms energy: -256.102431 where: bonds (distance) C4'-P energy: -55.587 bonds (distance) P-C4' energy: -54.552 flat angles C4'-P-C4' energy: -54.258 flat angles P-C4'-P energy: -35.897 tors. eta vs tors. theta energy: -55.809 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: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -761.963293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.963293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.911172 (E_RNA) where: Base-Base interactions energy: -517.192 where: short stacking energy: -198.777 Base-Backbone interact. energy: -1.471 local terms energy: -246.248609 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -62.816 flat angles C4'-P-C4' energy: -59.237 flat angles P-C4'-P energy: -37.621 tors. eta vs tors. theta energy: -40.714 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -728.188504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.188504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.897729 (E_RNA) where: Base-Base interactions energy: -495.814 where: short stacking energy: -211.461 Base-Backbone interact. energy: 1.782 local terms energy: -239.865404 where: bonds (distance) C4'-P energy: -49.714 bonds (distance) P-C4' energy: -49.353 flat angles C4'-P-C4' energy: -53.299 flat angles P-C4'-P energy: -37.599 tors. eta vs tors. theta energy: -49.901 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: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1172.036037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.036037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.031322 (E_RNA) where: Base-Base interactions energy: -811.611 where: short stacking energy: -340.820 Base-Backbone interact. energy: 1.751 local terms energy: -368.171643 where: bonds (distance) C4'-P energy: -64.467 bonds (distance) P-C4' energy: -66.449 flat angles C4'-P-C4' energy: -79.349 flat angles P-C4'-P energy: -50.166 tors. eta vs tors. theta energy: -107.742 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: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1118.066420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.066420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.687938 (E_RNA) where: Base-Base interactions energy: -775.777 where: short stacking energy: -344.343 Base-Backbone interact. energy: -0.329 local terms energy: -347.581740 where: bonds (distance) C4'-P energy: -53.336 bonds (distance) P-C4' energy: -70.146 flat angles C4'-P-C4' energy: -72.910 flat angles P-C4'-P energy: -42.886 tors. eta vs tors. theta energy: -108.304 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: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1028.486236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.486236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.532506 (E_RNA) where: Base-Base interactions energy: -702.141 where: short stacking energy: -287.088 Base-Backbone interact. energy: 0.020 local terms energy: -331.411799 where: bonds (distance) C4'-P energy: -68.955 bonds (distance) P-C4' energy: -49.856 flat angles C4'-P-C4' energy: -65.472 flat angles P-C4'-P energy: -50.730 tors. eta vs tors. theta energy: -96.399 Dist. restrs. and SS energy: 5.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1020.436731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.436731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.855841 (E_RNA) where: Base-Base interactions energy: -685.058 where: short stacking energy: -293.695 Base-Backbone interact. energy: 0.239 local terms energy: -337.036298 where: bonds (distance) C4'-P energy: -66.275 bonds (distance) P-C4' energy: -64.073 flat angles C4'-P-C4' energy: -71.279 flat angles P-C4'-P energy: -47.691 tors. eta vs tors. theta energy: -87.718 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -943.748834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.748834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.038547 (E_RNA) where: Base-Base interactions energy: -644.725 where: short stacking energy: -290.799 Base-Backbone interact. energy: -0.895 local terms energy: -302.418838 where: bonds (distance) C4'-P energy: -64.079 bonds (distance) P-C4' energy: -47.861 flat angles C4'-P-C4' energy: -70.234 flat angles P-C4'-P energy: -44.030 tors. eta vs tors. theta energy: -76.214 Dist. restrs. and SS energy: 4.290 (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: 288 Temperature: 1.150000 Total energy: -891.146784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.146784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.692113 (E_RNA) where: Base-Base interactions energy: -603.356 where: short stacking energy: -248.339 Base-Backbone interact. energy: -1.629 local terms energy: -293.706605 where: bonds (distance) C4'-P energy: -64.632 bonds (distance) P-C4' energy: -68.899 flat angles C4'-P-C4' energy: -48.562 flat angles P-C4'-P energy: -44.686 tors. eta vs tors. theta energy: -66.928 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: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -851.895902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.895902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.455529 (E_RNA) where: Base-Base interactions energy: -587.440 where: short stacking energy: -252.421 Base-Backbone interact. energy: -1.129 local terms energy: -269.886352 where: bonds (distance) C4'-P energy: -56.560 bonds (distance) P-C4' energy: -57.172 flat angles C4'-P-C4' energy: -54.999 flat angles P-C4'-P energy: -34.798 tors. eta vs tors. theta energy: -66.358 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: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -801.008332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.008332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.354300 (E_RNA) where: Base-Base interactions energy: -530.666 where: short stacking energy: -225.675 Base-Backbone interact. energy: -0.392 local terms energy: -275.296208 where: bonds (distance) C4'-P energy: -57.216 bonds (distance) P-C4' energy: -54.702 flat angles C4'-P-C4' energy: -66.007 flat angles P-C4'-P energy: -38.639 tors. eta vs tors. theta energy: -58.733 Dist. restrs. and SS energy: 5.346 (S_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: 288 Temperature: 1.300000 Total energy: -796.694669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.694669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.567267 (E_RNA) where: Base-Base interactions energy: -541.775 where: short stacking energy: -218.760 Base-Backbone interact. energy: 0.706 local terms energy: -256.498106 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -57.000 flat angles C4'-P-C4' energy: -67.254 flat angles P-C4'-P energy: -36.966 tors. eta vs tors. theta energy: -54.092 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: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -703.435143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.435143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.357718 (E_RNA) where: Base-Base interactions energy: -487.973 where: short stacking energy: -203.350 Base-Backbone interact. energy: 0.978 local terms energy: -222.362969 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -43.116 flat angles C4'-P-C4' energy: -58.482 flat angles P-C4'-P energy: -38.909 tors. eta vs tors. theta energy: -37.002 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: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1170.244398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.244398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.806695 (E_RNA) where: Base-Base interactions energy: -817.217 where: short stacking energy: -344.035 Base-Backbone interact. energy: -0.609 local terms energy: -358.980641 where: bonds (distance) C4'-P energy: -54.645 bonds (distance) P-C4' energy: -64.549 flat angles C4'-P-C4' energy: -77.714 flat angles P-C4'-P energy: -55.920 tors. eta vs tors. theta energy: -106.153 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: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1142.370926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.370926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.714201 (E_RNA) where: Base-Base interactions energy: -802.312 where: short stacking energy: -354.609 Base-Backbone interact. energy: 0.361 local terms energy: -345.764018 where: bonds (distance) C4'-P energy: -56.725 bonds (distance) P-C4' energy: -70.397 flat angles C4'-P-C4' energy: -69.683 flat angles P-C4'-P energy: -49.736 tors. eta vs tors. theta energy: -99.223 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: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1023.354559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.354559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.499477 (E_RNA) where: Base-Base interactions energy: -714.940 where: short stacking energy: -292.582 Base-Backbone interact. energy: 0.225 local terms energy: -311.784734 where: bonds (distance) C4'-P energy: -57.774 bonds (distance) P-C4' energy: -53.242 flat angles C4'-P-C4' energy: -71.728 flat angles P-C4'-P energy: -49.385 tors. eta vs tors. theta energy: -79.655 Dist. restrs. and SS energy: 3.145 (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: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1025.398540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.398540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.133862 (E_RNA) where: Base-Base interactions energy: -701.158 where: short stacking energy: -306.022 Base-Backbone interact. energy: -0.989 local terms energy: -324.986003 where: bonds (distance) C4'-P energy: -57.043 bonds (distance) P-C4' energy: -62.057 flat angles C4'-P-C4' energy: -65.612 flat angles P-C4'-P energy: -42.438 tors. eta vs tors. theta energy: -97.837 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: 5, replica: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -944.485752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.485752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.454235 (E_RNA) where: Base-Base interactions energy: -650.613 where: short stacking energy: -295.357 Base-Backbone interact. energy: 2.376 local terms energy: -303.216904 where: bonds (distance) C4'-P energy: -46.196 bonds (distance) P-C4' energy: -59.621 flat angles C4'-P-C4' energy: -67.180 flat angles P-C4'-P energy: -40.080 tors. eta vs tors. theta energy: -90.141 Dist. restrs. and SS energy: 6.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -893.902863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.902863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.756665 (E_RNA) where: Base-Base interactions energy: -624.868 where: short stacking energy: -262.421 Base-Backbone interact. energy: -0.810 local terms energy: -275.077936 where: bonds (distance) C4'-P energy: -49.183 bonds (distance) P-C4' energy: -55.012 flat angles C4'-P-C4' energy: -66.847 flat angles P-C4'-P energy: -33.771 tors. eta vs tors. theta energy: -70.265 Dist. restrs. and SS energy: 6.854 (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: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -841.992027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.992027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.360012 (E_RNA) where: Base-Base interactions energy: -562.127 where: short stacking energy: -234.641 Base-Backbone interact. energy: -0.685 local terms energy: -279.548160 where: bonds (distance) C4'-P energy: -57.551 bonds (distance) P-C4' energy: -59.510 flat angles C4'-P-C4' energy: -58.537 flat angles P-C4'-P energy: -43.815 tors. eta vs tors. theta energy: -60.135 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: 8, replica: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -771.072741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.072741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.196104 (E_RNA) where: Base-Base interactions energy: -530.931 where: short stacking energy: -216.037 Base-Backbone interact. energy: -1.044 local terms energy: -241.221513 where: bonds (distance) C4'-P energy: -52.505 bonds (distance) P-C4' energy: -59.652 flat angles C4'-P-C4' energy: -50.189 flat angles P-C4'-P energy: -35.386 tors. eta vs tors. theta energy: -43.490 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -746.413981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.413981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.906548 (E_RNA) where: Base-Base interactions energy: -523.406 where: short stacking energy: -217.395 Base-Backbone interact. energy: -0.933 local terms energy: -223.567157 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -47.868 flat angles C4'-P-C4' energy: -52.224 flat angles P-C4'-P energy: -40.572 tors. eta vs tors. theta energy: -42.556 Dist. restrs. and SS energy: 1.493 (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: 289 Temperature: 1.350000 Total energy: -744.892009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.892009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.244205 (E_RNA) where: Base-Base interactions energy: -497.870 where: short stacking energy: -196.754 Base-Backbone interact. energy: -1.375 local terms energy: -249.999127 where: bonds (distance) C4'-P energy: -55.145 bonds (distance) P-C4' energy: -60.145 flat angles C4'-P-C4' energy: -53.628 flat angles P-C4'-P energy: -39.045 tors. eta vs tors. theta energy: -42.035 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: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1171.979099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.979099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.083734 (E_RNA) where: Base-Base interactions energy: -811.476 where: short stacking energy: -365.237 Base-Backbone interact. energy: -0.469 local terms energy: -367.139487 where: bonds (distance) C4'-P energy: -61.669 bonds (distance) P-C4' energy: -66.128 flat angles C4'-P-C4' energy: -73.077 flat angles P-C4'-P energy: -60.921 tors. eta vs tors. theta energy: -105.344 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: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1120.939231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.939231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.907234 (E_RNA) where: Base-Base interactions energy: -774.319 where: short stacking energy: -336.635 Base-Backbone interact. energy: -0.390 local terms energy: -351.198667 where: bonds (distance) C4'-P energy: -59.079 bonds (distance) P-C4' energy: -63.313 flat angles C4'-P-C4' energy: -77.430 flat angles P-C4'-P energy: -53.485 tors. eta vs tors. theta energy: -97.891 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: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1047.342616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.342616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.146738 (E_RNA) where: Base-Base interactions energy: -738.172 where: short stacking energy: -315.624 Base-Backbone interact. energy: -0.376 local terms energy: -310.598304 where: bonds (distance) C4'-P energy: -48.568 bonds (distance) P-C4' energy: -61.982 flat angles C4'-P-C4' energy: -72.462 flat angles P-C4'-P energy: -39.389 tors. eta vs tors. theta energy: -88.198 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: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -986.798569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.798569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.216585 (E_RNA) where: Base-Base interactions energy: -687.642 where: short stacking energy: -265.014 Base-Backbone interact. energy: -0.506 local terms energy: -300.067947 where: bonds (distance) C4'-P energy: -59.910 bonds (distance) P-C4' energy: -52.794 flat angles C4'-P-C4' energy: -59.607 flat angles P-C4'-P energy: -49.064 tors. eta vs tors. theta energy: -78.693 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: 5, replica: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -927.826128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.826128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.722586 (E_RNA) where: Base-Base interactions energy: -644.943 where: short stacking energy: -277.357 Base-Backbone interact. energy: -0.068 local terms energy: -288.711747 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -61.258 flat angles C4'-P-C4' energy: -55.538 flat angles P-C4'-P energy: -49.587 tors. eta vs tors. theta energy: -79.069 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: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -934.511214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.511214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.744639 (E_RNA) where: Base-Base interactions energy: -649.871 where: short stacking energy: -268.658 Base-Backbone interact. energy: 0.685 local terms energy: -291.558361 where: bonds (distance) C4'-P energy: -60.339 bonds (distance) P-C4' energy: -66.089 flat angles C4'-P-C4' energy: -55.310 flat angles P-C4'-P energy: -43.078 tors. eta vs tors. theta energy: -66.743 Dist. restrs. and SS energy: 6.233 (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: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -811.355031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.355031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.659859 (E_RNA) where: Base-Base interactions energy: -565.039 where: short stacking energy: -223.048 Base-Backbone interact. energy: -2.369 local terms energy: -247.252308 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -50.016 flat angles C4'-P-C4' energy: -61.783 flat angles P-C4'-P energy: -34.659 tors. eta vs tors. theta energy: -55.697 Dist. restrs. and SS energy: 3.305 (S_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: 290 Temperature: 1.250000 Total energy: -828.170674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.170674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.672996 (E_RNA) where: Base-Base interactions energy: -570.496 where: short stacking energy: -227.176 Base-Backbone interact. energy: -0.739 local terms energy: -257.437186 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -53.449 flat angles C4'-P-C4' energy: -63.492 flat angles P-C4'-P energy: -34.553 tors. eta vs tors. theta energy: -65.478 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -778.561486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.561486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.225872 (E_RNA) where: Base-Base interactions energy: -508.734 where: short stacking energy: -212.759 Base-Backbone interact. energy: 0.415 local terms energy: -271.906753 where: bonds (distance) C4'-P energy: -59.189 bonds (distance) P-C4' energy: -51.505 flat angles C4'-P-C4' energy: -52.431 flat angles P-C4'-P energy: -42.711 tors. eta vs tors. theta energy: -66.071 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: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -720.917885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.917885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.355945 (E_RNA) where: Base-Base interactions energy: -483.654 where: short stacking energy: -198.622 Base-Backbone interact. energy: 0.046 local terms energy: -239.747876 where: bonds (distance) C4'-P energy: -52.972 bonds (distance) P-C4' energy: -58.143 flat angles C4'-P-C4' energy: -56.237 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1165.129291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.129291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.794408 (E_RNA) where: Base-Base interactions energy: -814.171 where: short stacking energy: -353.757 Base-Backbone interact. energy: -0.118 local terms energy: -357.505421 where: bonds (distance) C4'-P energy: -55.744 bonds (distance) P-C4' energy: -61.167 flat angles C4'-P-C4' energy: -74.137 flat angles P-C4'-P energy: -56.398 tors. eta vs tors. theta energy: -110.060 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: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1081.745955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.745955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.040544 (E_RNA) where: Base-Base interactions energy: -743.416 where: short stacking energy: -323.838 Base-Backbone interact. energy: -1.387 local terms energy: -339.236746 where: bonds (distance) C4'-P energy: -69.369 bonds (distance) P-C4' energy: -56.277 flat angles C4'-P-C4' energy: -72.015 flat angles P-C4'-P energy: -51.483 tors. eta vs tors. theta energy: -90.093 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: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1085.348465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.348465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.282590 (E_RNA) where: Base-Base interactions energy: -753.952 where: short stacking energy: -319.900 Base-Backbone interact. energy: 0.617 local terms energy: -335.947891 where: bonds (distance) C4'-P energy: -63.400 bonds (distance) P-C4' energy: -59.700 flat angles C4'-P-C4' energy: -70.504 flat angles P-C4'-P energy: -45.653 tors. eta vs tors. theta energy: -96.691 Dist. restrs. and SS energy: 3.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1003.171105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.171105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.996828 (E_RNA) where: Base-Base interactions energy: -673.446 where: short stacking energy: -293.124 Base-Backbone interact. energy: 2.052 local terms energy: -333.602933 where: bonds (distance) C4'-P energy: -50.263 bonds (distance) P-C4' energy: -71.567 flat angles C4'-P-C4' energy: -72.478 flat angles P-C4'-P energy: -48.772 tors. eta vs tors. theta energy: -90.523 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: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -961.151922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.151922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.920184 (E_RNA) where: Base-Base interactions energy: -662.695 where: short stacking energy: -280.389 Base-Backbone interact. energy: -1.223 local terms energy: -304.002274 where: bonds (distance) C4'-P energy: -61.116 bonds (distance) P-C4' energy: -56.488 flat angles C4'-P-C4' energy: -69.215 flat angles P-C4'-P energy: -43.490 tors. eta vs tors. theta energy: -73.693 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: 6, replica: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -853.661984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.661984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.532544 (E_RNA) where: Base-Base interactions energy: -566.035 where: short stacking energy: -245.270 Base-Backbone interact. energy: -0.730 local terms energy: -288.767418 where: bonds (distance) C4'-P energy: -56.563 bonds (distance) P-C4' energy: -67.150 flat angles C4'-P-C4' energy: -59.384 flat angles P-C4'-P energy: -47.663 tors. eta vs tors. theta energy: -58.008 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -887.508467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.508467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.378244 (E_RNA) where: Base-Base interactions energy: -633.948 where: short stacking energy: -265.402 Base-Backbone interact. energy: -0.109 local terms energy: -260.321686 where: bonds (distance) C4'-P energy: -54.215 bonds (distance) P-C4' energy: -50.926 flat angles C4'-P-C4' energy: -58.725 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -68.350 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: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -818.191091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.191091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.806191 (E_RNA) where: Base-Base interactions energy: -565.951 where: short stacking energy: -236.180 Base-Backbone interact. energy: -0.866 local terms energy: -251.989786 where: bonds (distance) C4'-P energy: -51.387 bonds (distance) P-C4' energy: -46.109 flat angles C4'-P-C4' energy: -49.305 flat angles P-C4'-P energy: -41.987 tors. eta vs tors. theta energy: -63.202 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: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -790.841285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.841285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.463985 (E_RNA) where: Base-Base interactions energy: -551.346 where: short stacking energy: -254.106 Base-Backbone interact. energy: -0.128 local terms energy: -241.990029 where: bonds (distance) C4'-P energy: -43.201 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -63.446 flat angles P-C4'-P energy: -41.728 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -715.603850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.603850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.712369 (E_RNA) where: Base-Base interactions energy: -481.751 where: short stacking energy: -181.253 Base-Backbone interact. energy: 2.271 local terms energy: -237.232608 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -53.631 flat angles C4'-P-C4' energy: -58.414 flat angles P-C4'-P energy: -32.877 tors. eta vs tors. theta energy: -41.995 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1176.016150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.016150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.685515 (E_RNA) where: Base-Base interactions energy: -803.725 where: short stacking energy: -341.515 Base-Backbone interact. energy: -0.849 local terms energy: -378.111381 where: bonds (distance) C4'-P energy: -69.149 bonds (distance) P-C4' energy: -65.516 flat angles C4'-P-C4' energy: -80.436 flat angles P-C4'-P energy: -52.917 tors. eta vs tors. theta energy: -110.093 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: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1093.974991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.974991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.249755 (E_RNA) where: Base-Base interactions energy: -742.197 where: short stacking energy: -315.914 Base-Backbone interact. energy: -0.609 local terms energy: -352.444073 where: bonds (distance) C4'-P energy: -69.776 bonds (distance) P-C4' energy: -63.552 flat angles C4'-P-C4' energy: -70.246 flat angles P-C4'-P energy: -54.191 tors. eta vs tors. theta energy: -94.679 Dist. restrs. and SS energy: 1.275 (S_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: 292 Temperature: 1.000000 Total energy: -1098.188711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.188711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.991671 (E_RNA) where: Base-Base interactions energy: -761.046 where: short stacking energy: -318.348 Base-Backbone interact. energy: -1.584 local terms energy: -340.361483 where: bonds (distance) C4'-P energy: -70.319 bonds (distance) P-C4' energy: -62.100 flat angles C4'-P-C4' energy: -67.507 flat angles P-C4'-P energy: -50.665 tors. eta vs tors. theta energy: -89.769 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: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1016.815312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.815312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.537296 (E_RNA) where: Base-Base interactions energy: -694.634 where: short stacking energy: -280.046 Base-Backbone interact. energy: -2.131 local terms energy: -321.771741 where: bonds (distance) C4'-P energy: -66.289 bonds (distance) P-C4' energy: -67.228 flat angles C4'-P-C4' energy: -62.713 flat angles P-C4'-P energy: -43.436 tors. eta vs tors. theta energy: -82.106 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -983.255562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.255562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.022513 (E_RNA) where: Base-Base interactions energy: -670.027 where: short stacking energy: -292.155 Base-Backbone interact. energy: -1.347 local terms energy: -317.648874 where: bonds (distance) C4'-P energy: -44.869 bonds (distance) P-C4' energy: -64.000 flat angles C4'-P-C4' energy: -72.678 flat angles P-C4'-P energy: -45.862 tors. eta vs tors. theta energy: -90.239 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: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -900.447552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.447552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.720878 (E_RNA) where: Base-Base interactions energy: -624.595 where: short stacking energy: -256.090 Base-Backbone interact. energy: -0.375 local terms energy: -275.751300 where: bonds (distance) C4'-P energy: -52.947 bonds (distance) P-C4' energy: -58.390 flat angles C4'-P-C4' energy: -61.593 flat angles P-C4'-P energy: -38.281 tors. eta vs tors. theta energy: -64.540 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: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -860.451377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.451377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.838868 (E_RNA) where: Base-Base interactions energy: -580.362 where: short stacking energy: -252.787 Base-Backbone interact. energy: -0.758 local terms energy: -285.717936 where: bonds (distance) C4'-P energy: -48.951 bonds (distance) P-C4' energy: -56.242 flat angles C4'-P-C4' energy: -64.150 flat angles P-C4'-P energy: -39.187 tors. eta vs tors. theta energy: -77.188 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: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -827.354863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.354863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.972663 (E_RNA) where: Base-Base interactions energy: -563.300 where: short stacking energy: -220.723 Base-Backbone interact. energy: -1.560 local terms energy: -264.113279 where: bonds (distance) C4'-P energy: -56.979 bonds (distance) P-C4' energy: -55.197 flat angles C4'-P-C4' energy: -52.640 flat angles P-C4'-P energy: -42.127 tors. eta vs tors. theta energy: -57.171 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -711.413909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.413909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.071178 (E_RNA) where: Base-Base interactions energy: -493.921 where: short stacking energy: -216.875 Base-Backbone interact. energy: -1.103 local terms energy: -222.047310 where: bonds (distance) C4'-P energy: -57.505 bonds (distance) P-C4' energy: -41.302 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -36.301 tors. eta vs tors. theta energy: -37.546 Dist. restrs. and SS energy: 5.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -768.285150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.285150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.688964 (E_RNA) where: Base-Base interactions energy: -504.389 where: short stacking energy: -218.644 Base-Backbone interact. energy: 0.642 local terms energy: -266.942533 where: bonds (distance) C4'-P energy: -47.073 bonds (distance) P-C4' energy: -61.896 flat angles C4'-P-C4' energy: -56.904 flat angles P-C4'-P energy: -36.222 tors. eta vs tors. theta energy: -64.847 Dist. restrs. and SS energy: 2.404 (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: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1167.718003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.718003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.290424 (E_RNA) where: Base-Base interactions energy: -818.446 where: short stacking energy: -354.016 Base-Backbone interact. energy: -1.250 local terms energy: -353.594669 where: bonds (distance) C4'-P energy: -59.464 bonds (distance) P-C4' energy: -59.724 flat angles C4'-P-C4' energy: -76.901 flat angles P-C4'-P energy: -48.641 tors. eta vs tors. theta energy: -108.865 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: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1112.288191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.288191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.587095 (E_RNA) where: Base-Base interactions energy: -772.336 where: short stacking energy: -314.887 Base-Backbone interact. energy: -2.237 local terms energy: -344.014162 where: bonds (distance) C4'-P energy: -63.834 bonds (distance) P-C4' energy: -66.399 flat angles C4'-P-C4' energy: -73.594 flat angles P-C4'-P energy: -47.954 tors. eta vs tors. theta energy: -92.234 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: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1058.462639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.462639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.590061 (E_RNA) where: Base-Base interactions energy: -733.855 where: short stacking energy: -316.617 Base-Backbone interact. energy: 0.349 local terms energy: -327.083251 where: bonds (distance) C4'-P energy: -56.128 bonds (distance) P-C4' energy: -58.252 flat angles C4'-P-C4' energy: -74.856 flat angles P-C4'-P energy: -45.437 tors. eta vs tors. theta energy: -92.410 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: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -997.919787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.919787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.551997 (E_RNA) where: Base-Base interactions energy: -684.884 where: short stacking energy: -299.966 Base-Backbone interact. energy: -2.310 local terms energy: -312.358353 where: bonds (distance) C4'-P energy: -49.994 bonds (distance) P-C4' energy: -68.715 flat angles C4'-P-C4' energy: -71.489 flat angles P-C4'-P energy: -37.070 tors. eta vs tors. theta energy: -85.092 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: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -965.511364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.511364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.964969 (E_RNA) where: Base-Base interactions energy: -673.054 where: short stacking energy: -290.591 Base-Backbone interact. energy: 3.119 local terms energy: -302.029713 where: bonds (distance) C4'-P energy: -59.067 bonds (distance) P-C4' energy: -50.353 flat angles C4'-P-C4' energy: -66.960 flat angles P-C4'-P energy: -36.244 tors. eta vs tors. theta energy: -89.405 Dist. restrs. and SS energy: 6.454 (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: 293 Temperature: 1.150000 Total energy: -909.497921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.497921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.184345 (E_RNA) where: Base-Base interactions energy: -619.910 where: short stacking energy: -269.139 Base-Backbone interact. energy: -1.983 local terms energy: -293.291370 where: bonds (distance) C4'-P energy: -54.356 bonds (distance) P-C4' energy: -63.213 flat angles C4'-P-C4' energy: -59.874 flat angles P-C4'-P energy: -47.960 tors. eta vs tors. theta energy: -67.887 Dist. restrs. and SS energy: 5.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -873.698177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.698177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.617389 (E_RNA) where: Base-Base interactions energy: -583.855 where: short stacking energy: -242.745 Base-Backbone interact. energy: -0.779 local terms energy: -289.982775 where: bonds (distance) C4'-P energy: -60.044 bonds (distance) P-C4' energy: -63.014 flat angles C4'-P-C4' energy: -51.281 flat angles P-C4'-P energy: -46.745 tors. eta vs tors. theta energy: -68.899 Dist. restrs. and SS energy: 0.919 (S_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: 293 Temperature: 1.250000 Total energy: -842.835492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.835492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.714788 (E_RNA) where: Base-Base interactions energy: -591.165 where: short stacking energy: -254.783 Base-Backbone interact. energy: -2.038 local terms energy: -250.511398 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -50.941 flat angles C4'-P-C4' energy: -58.242 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -62.810 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: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -789.610222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.610222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.331352 (E_RNA) where: Base-Base interactions energy: -550.250 where: short stacking energy: -214.756 Base-Backbone interact. energy: 0.930 local terms energy: -245.012120 where: bonds (distance) C4'-P energy: -46.647 bonds (distance) P-C4' energy: -57.472 flat angles C4'-P-C4' energy: -50.616 flat angles P-C4'-P energy: -37.760 tors. eta vs tors. theta energy: -52.518 Dist. restrs. and SS energy: 4.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -785.612357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.612357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.400671 (E_RNA) where: Base-Base interactions energy: -543.918 where: short stacking energy: -228.567 Base-Backbone interact. energy: -1.228 local terms energy: -242.254198 where: bonds (distance) C4'-P energy: -44.570 bonds (distance) P-C4' energy: -50.984 flat angles C4'-P-C4' energy: -49.791 flat angles P-C4'-P energy: -38.562 tors. eta vs tors. theta energy: -58.347 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: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1139.994862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.994862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.005146 (E_RNA) where: Base-Base interactions energy: -791.127 where: short stacking energy: -337.013 Base-Backbone interact. energy: -0.130 local terms energy: -354.748104 where: bonds (distance) C4'-P energy: -60.270 bonds (distance) P-C4' energy: -63.442 flat angles C4'-P-C4' energy: -71.898 flat angles P-C4'-P energy: -52.681 tors. eta vs tors. theta energy: -106.457 Dist. restrs. and SS energy: 6.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1123.980191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.980191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.085367 (E_RNA) where: Base-Base interactions energy: -778.529 where: short stacking energy: -341.865 Base-Backbone interact. energy: 0.045 local terms energy: -351.601566 where: bonds (distance) C4'-P energy: -67.821 bonds (distance) P-C4' energy: -64.219 flat angles C4'-P-C4' energy: -63.094 flat angles P-C4'-P energy: -54.275 tors. eta vs tors. theta energy: -102.193 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: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1067.806859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.806859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.448264 (E_RNA) where: Base-Base interactions energy: -755.063 where: short stacking energy: -320.961 Base-Backbone interact. energy: -1.373 local terms energy: -313.012009 where: bonds (distance) C4'-P energy: -59.816 bonds (distance) P-C4' energy: -50.268 flat angles C4'-P-C4' energy: -68.698 flat angles P-C4'-P energy: -43.799 tors. eta vs tors. theta energy: -90.431 Dist. restrs. and SS energy: 1.641 (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: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1019.916260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.916260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.731689 (E_RNA) where: Base-Base interactions energy: -709.834 where: short stacking energy: -288.695 Base-Backbone interact. energy: -0.245 local terms energy: -311.652322 where: bonds (distance) C4'-P energy: -53.989 bonds (distance) P-C4' energy: -72.256 flat angles C4'-P-C4' energy: -53.662 flat angles P-C4'-P energy: -50.137 tors. eta vs tors. theta energy: -81.609 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: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -970.251540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.251540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.284840 (E_RNA) where: Base-Base interactions energy: -661.243 where: short stacking energy: -292.096 Base-Backbone interact. energy: -2.792 local terms energy: -313.250095 where: bonds (distance) C4'-P energy: -49.866 bonds (distance) P-C4' energy: -59.001 flat angles C4'-P-C4' energy: -73.031 flat angles P-C4'-P energy: -39.925 tors. eta vs tors. theta energy: -91.427 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: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -924.022966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.022966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.122419 (E_RNA) where: Base-Base interactions energy: -631.424 where: short stacking energy: -275.606 Base-Backbone interact. energy: 1.304 local terms energy: -300.002026 where: bonds (distance) C4'-P energy: -57.918 bonds (distance) P-C4' energy: -52.528 flat angles C4'-P-C4' energy: -71.621 flat angles P-C4'-P energy: -42.490 tors. eta vs tors. theta energy: -75.446 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: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -844.075179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.075179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.948662 (E_RNA) where: Base-Base interactions energy: -569.934 where: short stacking energy: -248.279 Base-Backbone interact. energy: -2.375 local terms energy: -272.639721 where: bonds (distance) C4'-P energy: -50.587 bonds (distance) P-C4' energy: -49.680 flat angles C4'-P-C4' energy: -68.793 flat angles P-C4'-P energy: -40.605 tors. eta vs tors. theta energy: -62.974 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: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -834.857397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.857397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.085092 (E_RNA) where: Base-Base interactions energy: -581.379 where: short stacking energy: -242.657 Base-Backbone interact. energy: 3.179 local terms energy: -256.884378 where: bonds (distance) C4'-P energy: -58.084 bonds (distance) P-C4' energy: -46.008 flat angles C4'-P-C4' energy: -63.473 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -56.650 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: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -759.829184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.829184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.211752 (E_RNA) where: Base-Base interactions energy: -532.312 where: short stacking energy: -209.253 Base-Backbone interact. energy: 0.003 local terms energy: -227.902652 where: bonds (distance) C4'-P energy: -50.996 bonds (distance) P-C4' energy: -47.166 flat angles C4'-P-C4' energy: -49.058 flat angles P-C4'-P energy: -38.503 tors. eta vs tors. theta energy: -42.180 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: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -722.270240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.270240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.298492 (E_RNA) where: Base-Base interactions energy: -500.665 where: short stacking energy: -200.097 Base-Backbone interact. energy: -0.000 local terms energy: -228.633717 where: bonds (distance) C4'-P energy: -46.421 bonds (distance) P-C4' energy: -43.571 flat angles C4'-P-C4' energy: -53.534 flat angles P-C4'-P energy: -39.017 tors. eta vs tors. theta energy: -46.091 Dist. restrs. and SS energy: 7.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1143.138200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.138200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.629290 (E_RNA) where: Base-Base interactions energy: -785.681 where: short stacking energy: -337.783 Base-Backbone interact. energy: -1.755 local terms energy: -361.194033 where: bonds (distance) C4'-P energy: -69.046 bonds (distance) P-C4' energy: -73.969 flat angles C4'-P-C4' energy: -62.546 flat angles P-C4'-P energy: -50.638 tors. eta vs tors. theta energy: -104.996 Dist. restrs. and SS energy: 5.491 (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: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1134.299002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.299002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.797222 (E_RNA) where: Base-Base interactions energy: -779.473 where: short stacking energy: -333.809 Base-Backbone interact. energy: -0.275 local terms energy: -361.049198 where: bonds (distance) C4'-P energy: -65.553 bonds (distance) P-C4' energy: -62.698 flat angles C4'-P-C4' energy: -74.692 flat angles P-C4'-P energy: -55.366 tors. eta vs tors. theta energy: -102.740 Dist. restrs. and SS energy: 6.498 (S_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: 295 Temperature: 1.000000 Total energy: -1063.250631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.250631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.012354 (E_RNA) where: Base-Base interactions energy: -712.212 where: short stacking energy: -317.040 Base-Backbone interact. energy: -0.427 local terms energy: -352.373495 where: bonds (distance) C4'-P energy: -65.346 bonds (distance) P-C4' energy: -65.424 flat angles C4'-P-C4' energy: -74.004 flat angles P-C4'-P energy: -45.707 tors. eta vs tors. theta energy: -101.893 Dist. restrs. and SS energy: 1.762 (S_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: 295 Temperature: 1.050000 Total energy: -1006.227348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.227348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.067906 (E_RNA) where: Base-Base interactions energy: -703.045 where: short stacking energy: -293.549 Base-Backbone interact. energy: 0.133 local terms energy: -305.155798 where: bonds (distance) C4'-P energy: -64.118 bonds (distance) P-C4' energy: -53.295 flat angles C4'-P-C4' energy: -68.268 flat angles P-C4'-P energy: -37.682 tors. eta vs tors. theta energy: -81.793 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: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -957.968266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.968266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.656541 (E_RNA) where: Base-Base interactions energy: -636.641 where: short stacking energy: -276.228 Base-Backbone interact. energy: -1.894 local terms energy: -327.121410 where: bonds (distance) C4'-P energy: -59.474 bonds (distance) P-C4' energy: -67.324 flat angles C4'-P-C4' energy: -69.576 flat angles P-C4'-P energy: -42.593 tors. eta vs tors. theta energy: -88.154 Dist. restrs. and SS energy: 7.688 (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: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -921.292306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.292306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.205690 (E_RNA) where: Base-Base interactions energy: -637.123 where: short stacking energy: -260.724 Base-Backbone interact. energy: -1.844 local terms energy: -287.238031 where: bonds (distance) C4'-P energy: -65.832 bonds (distance) P-C4' energy: -55.804 flat angles C4'-P-C4' energy: -55.814 flat angles P-C4'-P energy: -43.281 tors. eta vs tors. theta energy: -66.508 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: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -842.663577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.663577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.087318 (E_RNA) where: Base-Base interactions energy: -578.008 where: short stacking energy: -244.916 Base-Backbone interact. energy: -1.177 local terms energy: -263.902043 where: bonds (distance) C4'-P energy: -55.907 bonds (distance) P-C4' energy: -50.486 flat angles C4'-P-C4' energy: -53.102 flat angles P-C4'-P energy: -39.843 tors. eta vs tors. theta energy: -64.563 Dist. restrs. and SS energy: 0.424 (S_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: 295 Temperature: 1.250000 Total energy: -797.104966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.104966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.881504 (E_RNA) where: Base-Base interactions energy: -549.136 where: short stacking energy: -233.905 Base-Backbone interact. energy: -2.168 local terms energy: -247.577402 where: bonds (distance) C4'-P energy: -44.783 bonds (distance) P-C4' energy: -51.973 flat angles C4'-P-C4' energy: -62.056 flat angles P-C4'-P energy: -36.611 tors. eta vs tors. theta energy: -52.155 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: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -800.349113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.349113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.759458 (E_RNA) where: Base-Base interactions energy: -523.269 where: short stacking energy: -199.860 Base-Backbone interact. energy: -0.795 local terms energy: -277.695328 where: bonds (distance) C4'-P energy: -60.292 bonds (distance) P-C4' energy: -66.097 flat angles C4'-P-C4' energy: -62.323 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -55.591 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: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -728.201277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.201277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.054689 (E_RNA) where: Base-Base interactions energy: -489.714 where: short stacking energy: -195.151 Base-Backbone interact. energy: -0.273 local terms energy: -245.067996 where: bonds (distance) C4'-P energy: -53.363 bonds (distance) P-C4' energy: -52.608 flat angles C4'-P-C4' energy: -59.201 flat angles P-C4'-P energy: -38.871 tors. eta vs tors. theta energy: -41.024 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: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1146.066278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.066278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.810909 (E_RNA) where: Base-Base interactions energy: -784.830 where: short stacking energy: -348.867 Base-Backbone interact. energy: -1.751 local terms energy: -366.229831 where: bonds (distance) C4'-P energy: -65.744 bonds (distance) P-C4' energy: -61.834 flat angles C4'-P-C4' energy: -80.928 flat angles P-C4'-P energy: -55.684 tors. eta vs tors. theta energy: -102.040 Dist. restrs. and SS energy: 6.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1127.493511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.493511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.254460 (E_RNA) where: Base-Base interactions energy: -786.255 where: short stacking energy: -346.764 Base-Backbone interact. energy: -0.628 local terms energy: -347.370992 where: bonds (distance) C4'-P energy: -56.089 bonds (distance) P-C4' energy: -60.868 flat angles C4'-P-C4' energy: -71.038 flat angles P-C4'-P energy: -55.150 tors. eta vs tors. theta energy: -104.226 Dist. restrs. and SS energy: 6.761 (S_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: 296 Temperature: 1.000000 Total energy: -1061.023155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.023155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.480007 (E_RNA) where: Base-Base interactions energy: -712.513 where: short stacking energy: -316.721 Base-Backbone interact. energy: -0.476 local terms energy: -350.491016 where: bonds (distance) C4'-P energy: -60.968 bonds (distance) P-C4' energy: -63.077 flat angles C4'-P-C4' energy: -78.573 flat angles P-C4'-P energy: -48.670 tors. eta vs tors. theta energy: -99.203 Dist. restrs. and SS energy: 2.457 (S_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: 296 Temperature: 1.050000 Total energy: -1009.961500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.961500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.585554 (E_RNA) where: Base-Base interactions energy: -700.194 where: short stacking energy: -289.840 Base-Backbone interact. energy: -2.157 local terms energy: -309.234416 where: bonds (distance) C4'-P energy: -51.340 bonds (distance) P-C4' energy: -53.605 flat angles C4'-P-C4' energy: -73.150 flat angles P-C4'-P energy: -49.155 tors. eta vs tors. theta energy: -81.984 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -945.379756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.379756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.510328 (E_RNA) where: Base-Base interactions energy: -641.309 where: short stacking energy: -268.908 Base-Backbone interact. energy: -1.134 local terms energy: -309.068210 where: bonds (distance) C4'-P energy: -63.065 bonds (distance) P-C4' energy: -58.882 flat angles C4'-P-C4' energy: -68.357 flat angles P-C4'-P energy: -39.712 tors. eta vs tors. theta energy: -79.053 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: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -915.620902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.620902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.735449 (E_RNA) where: Base-Base interactions energy: -625.129 where: short stacking energy: -256.627 Base-Backbone interact. energy: 0.602 local terms energy: -298.208453 where: bonds (distance) C4'-P energy: -51.553 bonds (distance) P-C4' energy: -60.827 flat angles C4'-P-C4' energy: -65.910 flat angles P-C4'-P energy: -49.443 tors. eta vs tors. theta energy: -70.476 Dist. restrs. and SS energy: 7.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -877.708167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.708167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.327551 (E_RNA) where: Base-Base interactions energy: -615.342 where: short stacking energy: -271.283 Base-Backbone interact. energy: 1.888 local terms energy: -264.873644 where: bonds (distance) C4'-P energy: -49.886 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -61.341 flat angles P-C4'-P energy: -40.548 tors. eta vs tors. theta energy: -72.894 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: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -814.503334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.503334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.506542 (E_RNA) where: Base-Base interactions energy: -545.118 where: short stacking energy: -221.821 Base-Backbone interact. energy: 1.440 local terms energy: -273.828544 where: bonds (distance) C4'-P energy: -62.974 bonds (distance) P-C4' energy: -61.424 flat angles C4'-P-C4' energy: -57.740 flat angles P-C4'-P energy: -37.515 tors. eta vs tors. theta energy: -54.175 Dist. restrs. and SS energy: 3.003 (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: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -734.133981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.133981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.123619 (E_RNA) where: Base-Base interactions energy: -496.720 where: short stacking energy: -201.205 Base-Backbone interact. energy: 2.186 local terms energy: -245.589122 where: bonds (distance) C4'-P energy: -46.973 bonds (distance) P-C4' energy: -57.687 flat angles C4'-P-C4' energy: -53.639 flat angles P-C4'-P energy: -39.052 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 5.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -707.438528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.438528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.300660 (E_RNA) where: Base-Base interactions energy: -474.698 where: short stacking energy: -189.862 Base-Backbone interact. energy: -1.151 local terms energy: -237.451520 where: bonds (distance) C4'-P energy: -64.057 bonds (distance) P-C4' energy: -57.740 flat angles C4'-P-C4' energy: -47.061 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: -33.183 Dist. restrs. and SS energy: 5.862 (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: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1158.997046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.997046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.467578 (E_RNA) where: Base-Base interactions energy: -790.869 where: short stacking energy: -334.973 Base-Backbone interact. energy: -0.736 local terms energy: -373.862782 where: bonds (distance) C4'-P energy: -68.940 bonds (distance) P-C4' energy: -70.721 flat angles C4'-P-C4' energy: -77.188 flat angles P-C4'-P energy: -53.846 tors. eta vs tors. theta energy: -103.167 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: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1137.141907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.141907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.781993 (E_RNA) where: Base-Base interactions energy: -776.706 where: short stacking energy: -339.007 Base-Backbone interact. energy: -0.633 local terms energy: -365.443027 where: bonds (distance) C4'-P energy: -69.838 bonds (distance) P-C4' energy: -62.474 flat angles C4'-P-C4' energy: -74.538 flat angles P-C4'-P energy: -53.590 tors. eta vs tors. theta energy: -105.002 Dist. restrs. and SS energy: 5.640 (S_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: 297 Temperature: 1.000000 Total energy: -1083.030267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.030267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.371284 (E_RNA) where: Base-Base interactions energy: -742.666 where: short stacking energy: -320.340 Base-Backbone interact. energy: -0.930 local terms energy: -340.775198 where: bonds (distance) C4'-P energy: -60.495 bonds (distance) P-C4' energy: -62.958 flat angles C4'-P-C4' energy: -67.400 flat angles P-C4'-P energy: -50.536 tors. eta vs tors. theta energy: -99.386 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: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -987.717848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.717848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.065045 (E_RNA) where: Base-Base interactions energy: -692.771 where: short stacking energy: -287.792 Base-Backbone interact. energy: -0.811 local terms energy: -295.483717 where: bonds (distance) C4'-P energy: -55.291 bonds (distance) P-C4' energy: -64.705 flat angles C4'-P-C4' energy: -63.840 flat angles P-C4'-P energy: -37.004 tors. eta vs tors. theta energy: -74.644 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: 5, replica: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -987.564768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.564768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.665594 (E_RNA) where: Base-Base interactions energy: -675.925 where: short stacking energy: -296.597 Base-Backbone interact. energy: -0.961 local terms energy: -315.780215 where: bonds (distance) C4'-P energy: -58.828 bonds (distance) P-C4' energy: -63.735 flat angles C4'-P-C4' energy: -69.141 flat angles P-C4'-P energy: -34.469 tors. eta vs tors. theta energy: -89.607 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: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -926.465653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.465653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.415808 (E_RNA) where: Base-Base interactions energy: -645.069 where: short stacking energy: -269.032 Base-Backbone interact. energy: -1.305 local terms energy: -286.041988 where: bonds (distance) C4'-P energy: -55.669 bonds (distance) P-C4' energy: -54.378 flat angles C4'-P-C4' energy: -62.937 flat angles P-C4'-P energy: -37.006 tors. eta vs tors. theta energy: -76.052 Dist. restrs. and SS energy: 5.950 (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: 297 Temperature: 1.200000 Total energy: -859.862012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.862012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.440337 (E_RNA) where: Base-Base interactions energy: -585.858 where: short stacking energy: -251.244 Base-Backbone interact. energy: -1.055 local terms energy: -273.527548 where: bonds (distance) C4'-P energy: -52.663 bonds (distance) P-C4' energy: -64.122 flat angles C4'-P-C4' energy: -53.682 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -66.348 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: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -817.009002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.009002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.861439 (E_RNA) where: Base-Base interactions energy: -553.792 where: short stacking energy: -231.234 Base-Backbone interact. energy: 0.747 local terms energy: -266.816467 where: bonds (distance) C4'-P energy: -54.670 bonds (distance) P-C4' energy: -54.699 flat angles C4'-P-C4' energy: -66.486 flat angles P-C4'-P energy: -34.269 tors. eta vs tors. theta energy: -56.692 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -773.742165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.742165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.945147 (E_RNA) where: Base-Base interactions energy: -511.267 where: short stacking energy: -215.129 Base-Backbone interact. energy: -0.478 local terms energy: -266.199231 where: bonds (distance) C4'-P energy: -46.966 bonds (distance) P-C4' energy: -59.576 flat angles C4'-P-C4' energy: -61.673 flat angles P-C4'-P energy: -50.471 tors. eta vs tors. theta energy: -47.513 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: 10, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -706.999611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.999611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.890097 (E_RNA) where: Base-Base interactions energy: -473.105 where: short stacking energy: -185.663 Base-Backbone interact. energy: 6.522 local terms energy: -246.307399 where: bonds (distance) C4'-P energy: -45.694 bonds (distance) P-C4' energy: -64.735 flat angles C4'-P-C4' energy: -58.745 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 5.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1160.308097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.308097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.942550 (E_RNA) where: Base-Base interactions energy: -820.670 where: short stacking energy: -349.552 Base-Backbone interact. energy: -0.795 local terms energy: -345.477970 where: bonds (distance) C4'-P energy: -61.998 bonds (distance) P-C4' energy: -63.904 flat angles C4'-P-C4' energy: -70.747 flat angles P-C4'-P energy: -47.766 tors. eta vs tors. theta energy: -101.062 Dist. restrs. and SS energy: 6.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1148.232323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.232323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.970851 (E_RNA) where: Base-Base interactions energy: -791.614 where: short stacking energy: -356.402 Base-Backbone interact. energy: -0.547 local terms energy: -361.809827 where: bonds (distance) C4'-P energy: -66.245 bonds (distance) P-C4' energy: -61.227 flat angles C4'-P-C4' energy: -71.315 flat angles P-C4'-P energy: -52.985 tors. eta vs tors. theta energy: -110.038 Dist. restrs. and SS energy: 5.739 (S_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: 298 Temperature: 1.000000 Total energy: -1067.634089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.634089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.019977 (E_RNA) where: Base-Base interactions energy: -728.016 where: short stacking energy: -306.921 Base-Backbone interact. energy: -0.313 local terms energy: -340.691097 where: bonds (distance) C4'-P energy: -55.493 bonds (distance) P-C4' energy: -61.996 flat angles C4'-P-C4' energy: -74.973 flat angles P-C4'-P energy: -50.709 tors. eta vs tors. theta energy: -97.520 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: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -983.533530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.533530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.935983 (E_RNA) where: Base-Base interactions energy: -676.825 where: short stacking energy: -279.972 Base-Backbone interact. energy: 0.123 local terms energy: -308.234623 where: bonds (distance) C4'-P energy: -52.128 bonds (distance) P-C4' energy: -60.370 flat angles C4'-P-C4' energy: -68.614 flat angles P-C4'-P energy: -52.122 tors. eta vs tors. theta energy: -75.001 Dist. restrs. and SS energy: 1.402 (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: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -982.104787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.104787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.001697 (E_RNA) where: Base-Base interactions energy: -674.955 where: short stacking energy: -293.064 Base-Backbone interact. energy: -0.909 local terms energy: -312.137673 where: bonds (distance) C4'-P energy: -49.109 bonds (distance) P-C4' energy: -58.806 flat angles C4'-P-C4' energy: -68.810 flat angles P-C4'-P energy: -43.492 tors. eta vs tors. theta energy: -91.922 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: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -898.943231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.943231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.528631 (E_RNA) where: Base-Base interactions energy: -626.823 where: short stacking energy: -281.450 Base-Backbone interact. energy: 1.028 local terms energy: -278.733782 where: bonds (distance) C4'-P energy: -54.070 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -66.142 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -76.318 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: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -850.035809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.035809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.185983 (E_RNA) where: Base-Base interactions energy: -581.280 where: short stacking energy: -255.970 Base-Backbone interact. energy: -0.181 local terms energy: -269.725075 where: bonds (distance) C4'-P energy: -47.014 bonds (distance) P-C4' energy: -53.134 flat angles C4'-P-C4' energy: -66.071 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -72.680 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: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -831.307461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.307461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.030422 (E_RNA) where: Base-Base interactions energy: -563.292 where: short stacking energy: -242.526 Base-Backbone interact. energy: 4.749 local terms energy: -274.487785 where: bonds (distance) C4'-P energy: -56.936 bonds (distance) P-C4' energy: -57.891 flat angles C4'-P-C4' energy: -61.614 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -67.847 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: 9, replica: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -741.057018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.057018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.992186 (E_RNA) where: Base-Base interactions energy: -488.643 where: short stacking energy: -208.827 Base-Backbone interact. energy: -1.207 local terms energy: -256.142330 where: bonds (distance) C4'-P energy: -71.594 bonds (distance) P-C4' energy: -52.613 flat angles C4'-P-C4' energy: -54.057 flat angles P-C4'-P energy: -35.941 tors. eta vs tors. theta energy: -41.937 Dist. restrs. and SS energy: 4.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -695.813140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.813140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.383916 (E_RNA) where: Base-Base interactions energy: -482.407 where: short stacking energy: -203.116 Base-Backbone interact. energy: -1.056 local terms energy: -216.921101 where: bonds (distance) C4'-P energy: -48.801 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -53.384 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -47.265 Dist. restrs. and SS energy: 4.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1163.482860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.482860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.427493 (E_RNA) where: Base-Base interactions energy: -803.551 where: short stacking energy: -350.473 Base-Backbone interact. energy: -0.467 local terms energy: -364.409821 where: bonds (distance) C4'-P energy: -64.194 bonds (distance) P-C4' energy: -65.121 flat angles C4'-P-C4' energy: -78.734 flat angles P-C4'-P energy: -50.017 tors. eta vs tors. theta energy: -106.344 Dist. restrs. and SS energy: 4.945 (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: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1150.650213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.650213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.115438 (E_RNA) where: Base-Base interactions energy: -819.431 where: short stacking energy: -358.759 Base-Backbone interact. energy: -0.615 local terms energy: -337.069750 where: bonds (distance) C4'-P energy: -60.408 bonds (distance) P-C4' energy: -57.670 flat angles C4'-P-C4' energy: -71.005 flat angles P-C4'-P energy: -42.732 tors. eta vs tors. theta energy: -105.255 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: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1069.421427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.421427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.999436 (E_RNA) where: Base-Base interactions energy: -742.664 where: short stacking energy: -313.551 Base-Backbone interact. energy: -1.893 local terms energy: -327.443087 where: bonds (distance) C4'-P energy: -60.743 bonds (distance) P-C4' energy: -58.567 flat angles C4'-P-C4' energy: -76.048 flat angles P-C4'-P energy: -40.552 tors. eta vs tors. theta energy: -91.534 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: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1002.035389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.035389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.560188 (E_RNA) where: Base-Base interactions energy: -693.462 where: short stacking energy: -303.756 Base-Backbone interact. energy: -2.514 local terms energy: -312.584216 where: bonds (distance) C4'-P energy: -58.200 bonds (distance) P-C4' energy: -58.670 flat angles C4'-P-C4' energy: -70.910 flat angles P-C4'-P energy: -47.661 tors. eta vs tors. theta energy: -77.143 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: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -975.060725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.060725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.028589 (E_RNA) where: Base-Base interactions energy: -666.773 where: short stacking energy: -261.743 Base-Backbone interact. energy: 1.069 local terms energy: -310.324501 where: bonds (distance) C4'-P energy: -63.695 bonds (distance) P-C4' energy: -57.137 flat angles C4'-P-C4' energy: -69.733 flat angles P-C4'-P energy: -47.280 tors. eta vs tors. theta energy: -72.479 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -915.748791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.748791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.801736 (E_RNA) where: Base-Base interactions energy: -628.010 where: short stacking energy: -282.614 Base-Backbone interact. energy: -1.077 local terms energy: -292.715633 where: bonds (distance) C4'-P energy: -61.267 bonds (distance) P-C4' energy: -47.983 flat angles C4'-P-C4' energy: -57.504 flat angles P-C4'-P energy: -46.153 tors. eta vs tors. theta energy: -79.808 Dist. restrs. and SS energy: 6.053 (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: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -875.922785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.922785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.249535 (E_RNA) where: Base-Base interactions energy: -581.973 where: short stacking energy: -249.268 Base-Backbone interact. energy: -1.842 local terms energy: -293.434907 where: bonds (distance) C4'-P energy: -61.731 bonds (distance) P-C4' energy: -63.113 flat angles C4'-P-C4' energy: -60.006 flat angles P-C4'-P energy: -38.064 tors. eta vs tors. theta energy: -70.522 Dist. restrs. and SS energy: 1.327 (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: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -862.482098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.482098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.879356 (E_RNA) where: Base-Base interactions energy: -587.977 where: short stacking energy: -245.252 Base-Backbone interact. energy: -0.157 local terms energy: -276.745287 where: bonds (distance) C4'-P energy: -51.750 bonds (distance) P-C4' energy: -53.120 flat angles C4'-P-C4' energy: -60.477 flat angles P-C4'-P energy: -42.695 tors. eta vs tors. theta energy: -68.704 Dist. restrs. and SS energy: 2.397 (S_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: 299 Temperature: 1.300000 Total energy: -722.325887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.325887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.894263 (E_RNA) where: Base-Base interactions energy: -486.326 where: short stacking energy: -206.528 Base-Backbone interact. energy: 0.200 local terms energy: -247.768044 where: bonds (distance) C4'-P energy: -50.396 bonds (distance) P-C4' energy: -40.750 flat angles C4'-P-C4' energy: -72.638 flat angles P-C4'-P energy: -36.327 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 11.568 (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: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -723.440579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.440579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.924665 (E_RNA) where: Base-Base interactions energy: -505.484 where: short stacking energy: -214.157 Base-Backbone interact. energy: -2.038 local terms energy: -221.402982 where: bonds (distance) C4'-P energy: -53.809 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -48.880 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -53.151 Dist. restrs. and SS energy: 5.484 (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: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1178.007849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.007849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.353631 (E_RNA) where: Base-Base interactions energy: -826.898 where: short stacking energy: -339.352 Base-Backbone interact. energy: -1.055 local terms energy: -356.401178 where: bonds (distance) C4'-P energy: -70.330 bonds (distance) P-C4' energy: -61.118 flat angles C4'-P-C4' energy: -74.718 flat angles P-C4'-P energy: -43.511 tors. eta vs tors. theta energy: -106.724 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: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1132.140951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.140951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.745977 (E_RNA) where: Base-Base interactions energy: -803.087 where: short stacking energy: -342.004 Base-Backbone interact. energy: 1.037 local terms energy: -336.696092 where: bonds (distance) C4'-P energy: -60.775 bonds (distance) P-C4' energy: -58.303 flat angles C4'-P-C4' energy: -69.873 flat angles P-C4'-P energy: -46.056 tors. eta vs tors. theta energy: -101.690 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: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1006.228380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.228380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.466097 (E_RNA) where: Base-Base interactions energy: -685.431 where: short stacking energy: -292.598 Base-Backbone interact. energy: -0.782 local terms energy: -326.253486 where: bonds (distance) C4'-P energy: -55.642 bonds (distance) P-C4' energy: -59.071 flat angles C4'-P-C4' energy: -72.218 flat angles P-C4'-P energy: -50.113 tors. eta vs tors. theta energy: -89.209 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: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1051.545054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.545054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.809938 (E_RNA) where: Base-Base interactions energy: -725.463 where: short stacking energy: -317.563 Base-Backbone interact. energy: -0.646 local terms energy: -331.700902 where: bonds (distance) C4'-P energy: -54.899 bonds (distance) P-C4' energy: -59.999 flat angles C4'-P-C4' energy: -71.008 flat angles P-C4'-P energy: -47.214 tors. eta vs tors. theta energy: -98.581 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: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -977.139976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.139976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.236027 (E_RNA) where: Base-Base interactions energy: -668.835 where: short stacking energy: -284.733 Base-Backbone interact. energy: -1.492 local terms energy: -307.909402 where: bonds (distance) C4'-P energy: -53.038 bonds (distance) P-C4' energy: -51.356 flat angles C4'-P-C4' energy: -69.846 flat angles P-C4'-P energy: -52.655 tors. eta vs tors. theta energy: -81.014 Dist. restrs. and SS energy: 1.096 (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: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -891.668541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.668541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.736358 (E_RNA) where: Base-Base interactions energy: -618.394 where: short stacking energy: -251.711 Base-Backbone interact. energy: -2.080 local terms energy: -279.263076 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -68.375 flat angles C4'-P-C4' energy: -69.957 flat angles P-C4'-P energy: -40.529 tors. eta vs tors. theta energy: -60.997 Dist. restrs. and SS energy: 8.068 (S_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: 300 Temperature: 1.200000 Total energy: -876.553764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.553764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.764276 (E_RNA) where: Base-Base interactions energy: -607.265 where: short stacking energy: -257.075 Base-Backbone interact. energy: 5.294 local terms energy: -276.793817 where: bonds (distance) C4'-P energy: -56.976 bonds (distance) P-C4' energy: -51.790 flat angles C4'-P-C4' energy: -55.552 flat angles P-C4'-P energy: -47.424 tors. eta vs tors. theta energy: -65.053 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -829.954634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.954634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.603145 (E_RNA) where: Base-Base interactions energy: -567.945 where: short stacking energy: -240.860 Base-Backbone interact. energy: -0.044 local terms energy: -262.614250 where: bonds (distance) C4'-P energy: -53.746 bonds (distance) P-C4' energy: -54.679 flat angles C4'-P-C4' energy: -60.195 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -60.649 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -739.183715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.183715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.324298 (E_RNA) where: Base-Base interactions energy: -505.907 where: short stacking energy: -202.971 Base-Backbone interact. energy: 3.497 local terms energy: -237.914771 where: bonds (distance) C4'-P energy: -48.250 bonds (distance) P-C4' energy: -48.826 flat angles C4'-P-C4' energy: -49.189 flat angles P-C4'-P energy: -37.897 tors. eta vs tors. theta energy: -53.752 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -705.395871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.395871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.913211 (E_RNA) where: Base-Base interactions energy: -480.310 where: short stacking energy: -209.620 Base-Backbone interact. energy: 0.532 local terms energy: -227.135719 where: bonds (distance) C4'-P energy: -49.520 bonds (distance) P-C4' energy: -35.898 flat angles C4'-P-C4' energy: -54.536 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -51.852 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: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1176.987824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.987824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.931021 (E_RNA) where: Base-Base interactions energy: -817.119 where: short stacking energy: -334.324 Base-Backbone interact. energy: -0.766 local terms energy: -366.046315 where: bonds (distance) C4'-P energy: -62.020 bonds (distance) P-C4' energy: -79.324 flat angles C4'-P-C4' energy: -74.412 flat angles P-C4'-P energy: -46.495 tors. eta vs tors. theta energy: -103.795 Dist. restrs. and SS energy: 6.943 (S_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: 301 Temperature: 0.950000 Total energy: -1125.990713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.990713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.678414 (E_RNA) where: Base-Base interactions energy: -784.161 where: short stacking energy: -330.146 Base-Backbone interact. energy: 0.335 local terms energy: -348.852546 where: bonds (distance) C4'-P energy: -63.489 bonds (distance) P-C4' energy: -61.113 flat angles C4'-P-C4' energy: -73.206 flat angles P-C4'-P energy: -51.577 tors. eta vs tors. theta energy: -99.468 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: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1003.916079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.916079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.051653 (E_RNA) where: Base-Base interactions energy: -692.740 where: short stacking energy: -298.900 Base-Backbone interact. energy: -1.387 local terms energy: -315.924354 where: bonds (distance) C4'-P energy: -57.048 bonds (distance) P-C4' energy: -58.134 flat angles C4'-P-C4' energy: -66.428 flat angles P-C4'-P energy: -47.088 tors. eta vs tors. theta energy: -87.225 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: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -985.822244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.822244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.048451 (E_RNA) where: Base-Base interactions energy: -684.275 where: short stacking energy: -290.750 Base-Backbone interact. energy: -0.040 local terms energy: -303.733248 where: bonds (distance) C4'-P energy: -56.292 bonds (distance) P-C4' energy: -56.530 flat angles C4'-P-C4' energy: -62.755 flat angles P-C4'-P energy: -48.825 tors. eta vs tors. theta energy: -79.332 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1027.332379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.332379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.302980 (E_RNA) where: Base-Base interactions energy: -723.178 where: short stacking energy: -320.615 Base-Backbone interact. energy: -1.811 local terms energy: -307.314319 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -58.659 flat angles C4'-P-C4' energy: -68.093 flat angles P-C4'-P energy: -49.443 tors. eta vs tors. theta energy: -93.877 Dist. restrs. and SS energy: 4.971 (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: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -910.315851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.315851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.301801 (E_RNA) where: Base-Base interactions energy: -636.273 where: short stacking energy: -275.497 Base-Backbone interact. energy: 0.776 local terms energy: -280.805138 where: bonds (distance) C4'-P energy: -55.275 bonds (distance) P-C4' energy: -57.648 flat angles C4'-P-C4' energy: -48.431 flat angles P-C4'-P energy: -48.156 tors. eta vs tors. theta energy: -71.295 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: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -864.951494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.951494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.191148 (E_RNA) where: Base-Base interactions energy: -579.938 where: short stacking energy: -253.954 Base-Backbone interact. energy: -3.672 local terms energy: -282.580776 where: bonds (distance) C4'-P energy: -55.672 bonds (distance) P-C4' energy: -54.664 flat angles C4'-P-C4' energy: -61.842 flat angles P-C4'-P energy: -44.396 tors. eta vs tors. theta energy: -66.007 Dist. restrs. and SS energy: 1.240 (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: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -816.730753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.730753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.842212 (E_RNA) where: Base-Base interactions energy: -560.373 where: short stacking energy: -228.401 Base-Backbone interact. energy: -1.082 local terms energy: -256.387921 where: bonds (distance) C4'-P energy: -50.636 bonds (distance) P-C4' energy: -51.396 flat angles C4'-P-C4' energy: -59.387 flat angles P-C4'-P energy: -37.896 tors. eta vs tors. theta energy: -57.074 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: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -731.652176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.652176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.236961 (E_RNA) where: Base-Base interactions energy: -487.009 where: short stacking energy: -216.825 Base-Backbone interact. energy: 1.882 local terms energy: -253.110452 where: bonds (distance) C4'-P energy: -51.872 bonds (distance) P-C4' energy: -54.270 flat angles C4'-P-C4' energy: -57.513 flat angles P-C4'-P energy: -40.279 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 6.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -740.272820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.272820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.020683 (E_RNA) where: Base-Base interactions energy: -492.746 where: short stacking energy: -198.165 Base-Backbone interact. energy: -1.375 local terms energy: -247.899668 where: bonds (distance) C4'-P energy: -47.340 bonds (distance) P-C4' energy: -54.324 flat angles C4'-P-C4' energy: -55.633 flat angles P-C4'-P energy: -45.187 tors. eta vs tors. theta energy: -45.416 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1150.784742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.784742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.353248 (E_RNA) where: Base-Base interactions energy: -806.433 where: short stacking energy: -355.673 Base-Backbone interact. energy: -0.377 local terms energy: -350.543591 where: bonds (distance) C4'-P energy: -63.931 bonds (distance) P-C4' energy: -61.271 flat angles C4'-P-C4' energy: -72.631 flat angles P-C4'-P energy: -46.309 tors. eta vs tors. theta energy: -106.401 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: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1141.725038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.725038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.861490 (E_RNA) where: Base-Base interactions energy: -799.112 where: short stacking energy: -336.495 Base-Backbone interact. energy: -0.399 local terms energy: -348.350630 where: bonds (distance) C4'-P energy: -55.972 bonds (distance) P-C4' energy: -59.763 flat angles C4'-P-C4' energy: -79.268 flat angles P-C4'-P energy: -47.198 tors. eta vs tors. theta energy: -106.150 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: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1005.500534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.500534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.241714 (E_RNA) where: Base-Base interactions energy: -673.351 where: short stacking energy: -280.817 Base-Backbone interact. energy: 2.679 local terms energy: -336.570360 where: bonds (distance) C4'-P energy: -66.250 bonds (distance) P-C4' energy: -66.156 flat angles C4'-P-C4' energy: -75.741 flat angles P-C4'-P energy: -45.753 tors. eta vs tors. theta energy: -82.670 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: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1000.640698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.640698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.176540 (E_RNA) where: Base-Base interactions energy: -690.259 where: short stacking energy: -301.861 Base-Backbone interact. energy: -1.624 local terms energy: -315.293581 where: bonds (distance) C4'-P energy: -56.716 bonds (distance) P-C4' energy: -55.835 flat angles C4'-P-C4' energy: -63.609 flat angles P-C4'-P energy: -47.818 tors. eta vs tors. theta energy: -91.315 Dist. restrs. and SS energy: 6.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1039.018991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.018991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.376084 (E_RNA) where: Base-Base interactions energy: -725.715 where: short stacking energy: -310.642 Base-Backbone interact. energy: -0.367 local terms energy: -320.294415 where: bonds (distance) C4'-P energy: -50.933 bonds (distance) P-C4' energy: -62.917 flat angles C4'-P-C4' energy: -62.587 flat angles P-C4'-P energy: -44.992 tors. eta vs tors. theta energy: -98.866 Dist. restrs. and SS energy: 7.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -905.288803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.288803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.418008 (E_RNA) where: Base-Base interactions energy: -624.796 where: short stacking energy: -259.363 Base-Backbone interact. energy: 1.013 local terms energy: -285.635180 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -54.934 flat angles C4'-P-C4' energy: -70.008 flat angles P-C4'-P energy: -42.683 tors. eta vs tors. theta energy: -71.863 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -833.006346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.006346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.593745 (E_RNA) where: Base-Base interactions energy: -570.565 where: short stacking energy: -237.465 Base-Backbone interact. energy: -0.146 local terms energy: -262.883156 where: bonds (distance) C4'-P energy: -55.379 bonds (distance) P-C4' energy: -59.790 flat angles C4'-P-C4' energy: -52.266 flat angles P-C4'-P energy: -39.854 tors. eta vs tors. theta energy: -55.594 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: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -816.498381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.498381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.570984 (E_RNA) where: Base-Base interactions energy: -567.784 where: short stacking energy: -230.929 Base-Backbone interact. energy: -0.518 local terms energy: -250.268756 where: bonds (distance) C4'-P energy: -54.204 bonds (distance) P-C4' energy: -55.481 flat angles C4'-P-C4' energy: -58.895 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -57.094 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: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -784.158665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.158665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.131853 (E_RNA) where: Base-Base interactions energy: -524.124 where: short stacking energy: -220.434 Base-Backbone interact. energy: 3.744 local terms energy: -265.751712 where: bonds (distance) C4'-P energy: -56.774 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -63.745 flat angles P-C4'-P energy: -44.560 tors. eta vs tors. theta energy: -55.478 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: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -699.969889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.969889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.664927 (E_RNA) where: Base-Base interactions energy: -469.852 where: short stacking energy: -194.865 Base-Backbone interact. energy: 0.971 local terms energy: -234.784408 where: bonds (distance) C4'-P energy: -55.745 bonds (distance) P-C4' energy: -50.568 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -33.264 tors. eta vs tors. theta energy: -51.717 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1150.131615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.131615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.645799 (E_RNA) where: Base-Base interactions energy: -781.347 where: short stacking energy: -337.079 Base-Backbone interact. energy: -1.339 local terms energy: -373.959860 where: bonds (distance) C4'-P energy: -63.881 bonds (distance) P-C4' energy: -70.878 flat angles C4'-P-C4' energy: -81.666 flat angles P-C4'-P energy: -57.527 tors. eta vs tors. theta energy: -100.007 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: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1164.793940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.793940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.728636 (E_RNA) where: Base-Base interactions energy: -800.836 where: short stacking energy: -340.340 Base-Backbone interact. energy: -2.011 local terms energy: -368.881307 where: bonds (distance) C4'-P energy: -61.641 bonds (distance) P-C4' energy: -70.487 flat angles C4'-P-C4' energy: -71.932 flat angles P-C4'-P energy: -56.031 tors. eta vs tors. theta energy: -108.790 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: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -991.269741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.269741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.854906 (E_RNA) where: Base-Base interactions energy: -670.910 where: short stacking energy: -276.733 Base-Backbone interact. energy: -1.201 local terms energy: -320.744144 where: bonds (distance) C4'-P energy: -63.210 bonds (distance) P-C4' energy: -57.797 flat angles C4'-P-C4' energy: -73.223 flat angles P-C4'-P energy: -51.059 tors. eta vs tors. theta energy: -75.455 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: 4, replica: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1067.333040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.333040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.388682 (E_RNA) where: Base-Base interactions energy: -752.738 where: short stacking energy: -330.723 Base-Backbone interact. energy: -0.486 local terms energy: -321.164043 where: bonds (distance) C4'-P energy: -49.374 bonds (distance) P-C4' energy: -68.250 flat angles C4'-P-C4' energy: -66.772 flat angles P-C4'-P energy: -41.803 tors. eta vs tors. theta energy: -94.965 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: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -962.573608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.573608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.795581 (E_RNA) where: Base-Base interactions energy: -655.788 where: short stacking energy: -287.843 Base-Backbone interact. energy: -0.103 local terms energy: -312.905377 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -66.692 flat angles C4'-P-C4' energy: -67.569 flat angles P-C4'-P energy: -43.745 tors. eta vs tors. theta energy: -88.489 Dist. restrs. and SS energy: 6.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -902.427943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.427943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.659186 (E_RNA) where: Base-Base interactions energy: -624.042 where: short stacking energy: -260.918 Base-Backbone interact. energy: -0.980 local terms energy: -281.637018 where: bonds (distance) C4'-P energy: -51.459 bonds (distance) P-C4' energy: -58.410 flat angles C4'-P-C4' energy: -62.879 flat angles P-C4'-P energy: -38.573 tors. eta vs tors. theta energy: -70.316 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: 7, replica: 6 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -886.127307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.127307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.055319 (E_RNA) where: Base-Base interactions energy: -631.598 where: short stacking energy: -238.638 Base-Backbone interact. energy: -2.693 local terms energy: -254.764274 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -53.941 flat angles C4'-P-C4' energy: -54.785 flat angles P-C4'-P energy: -40.336 tors. eta vs tors. theta energy: -59.995 Dist. restrs. and SS energy: 2.928 (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: 303 Temperature: 1.250000 Total energy: -798.866183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.866183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.665456 (E_RNA) where: Base-Base interactions energy: -543.294 where: short stacking energy: -224.144 Base-Backbone interact. energy: -0.959 local terms energy: -257.412187 where: bonds (distance) C4'-P energy: -55.522 bonds (distance) P-C4' energy: -51.384 flat angles C4'-P-C4' energy: -57.329 flat angles P-C4'-P energy: -35.932 tors. eta vs tors. theta energy: -57.246 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: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -808.111508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.111508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.288278 (E_RNA) where: Base-Base interactions energy: -569.796 where: short stacking energy: -227.096 Base-Backbone interact. energy: -0.588 local terms energy: -243.903455 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -60.507 flat angles C4'-P-C4' energy: -54.963 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -65.237 Dist. restrs. and SS energy: 6.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -722.530719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.530719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.204909 (E_RNA) where: Base-Base interactions energy: -477.994 where: short stacking energy: -206.551 Base-Backbone interact. energy: -0.813 local terms energy: -250.398217 where: bonds (distance) C4'-P energy: -52.302 bonds (distance) P-C4' energy: -57.818 flat angles C4'-P-C4' energy: -56.825 flat angles P-C4'-P energy: -37.625 tors. eta vs tors. theta energy: -45.827 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: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1149.445292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.445292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.040007 (E_RNA) where: Base-Base interactions energy: -787.627 where: short stacking energy: -341.023 Base-Backbone interact. energy: -0.789 local terms energy: -367.624100 where: bonds (distance) C4'-P energy: -67.006 bonds (distance) P-C4' energy: -63.094 flat angles C4'-P-C4' energy: -82.035 flat angles P-C4'-P energy: -50.097 tors. eta vs tors. theta energy: -105.392 Dist. restrs. and SS energy: 6.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1134.242441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.242441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.652021 (E_RNA) where: Base-Base interactions energy: -791.304 where: short stacking energy: -342.366 Base-Backbone interact. energy: -1.077 local terms energy: -349.271377 where: bonds (distance) C4'-P energy: -61.440 bonds (distance) P-C4' energy: -66.452 flat angles C4'-P-C4' energy: -66.655 flat angles P-C4'-P energy: -49.543 tors. eta vs tors. theta energy: -105.181 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: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1066.914425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.914425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.688351 (E_RNA) where: Base-Base interactions energy: -736.136 where: short stacking energy: -334.989 Base-Backbone interact. energy: -0.579 local terms energy: -336.973858 where: bonds (distance) C4'-P energy: -56.818 bonds (distance) P-C4' energy: -61.764 flat angles C4'-P-C4' energy: -66.397 flat angles P-C4'-P energy: -50.351 tors. eta vs tors. theta energy: -101.643 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: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -992.770700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.770700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.200044 (E_RNA) where: Base-Base interactions energy: -692.114 where: short stacking energy: -282.247 Base-Backbone interact. energy: -0.252 local terms energy: -301.834266 where: bonds (distance) C4'-P energy: -54.098 bonds (distance) P-C4' energy: -65.143 flat angles C4'-P-C4' energy: -64.022 flat angles P-C4'-P energy: -43.827 tors. eta vs tors. theta energy: -74.744 Dist. restrs. and SS energy: 1.429 (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: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -898.814441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.814441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.705504 (E_RNA) where: Base-Base interactions energy: -604.038 where: short stacking energy: -269.796 Base-Backbone interact. energy: 0.445 local terms energy: -298.112603 where: bonds (distance) C4'-P energy: -57.519 bonds (distance) P-C4' energy: -66.429 flat angles C4'-P-C4' energy: -66.963 flat angles P-C4'-P energy: -39.500 tors. eta vs tors. theta energy: -67.701 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: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -930.484044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.484044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.729560 (E_RNA) where: Base-Base interactions energy: -639.972 where: short stacking energy: -255.009 Base-Backbone interact. energy: -0.928 local terms energy: -295.829391 where: bonds (distance) C4'-P energy: -57.076 bonds (distance) P-C4' energy: -62.924 flat angles C4'-P-C4' energy: -63.773 flat angles P-C4'-P energy: -39.389 tors. eta vs tors. theta energy: -72.668 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: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -874.236859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.236859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.072207 (E_RNA) where: Base-Base interactions energy: -607.809 where: short stacking energy: -251.118 Base-Backbone interact. energy: -0.465 local terms energy: -267.798062 where: bonds (distance) C4'-P energy: -55.782 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -64.869 flat angles P-C4'-P energy: -39.814 tors. eta vs tors. theta energy: -66.201 Dist. restrs. and SS energy: 1.835 (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: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -855.626415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.626415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.021558 (E_RNA) where: Base-Base interactions energy: -602.967 where: short stacking energy: -233.535 Base-Backbone interact. energy: -2.517 local terms energy: -250.537374 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -53.061 flat angles C4'-P-C4' energy: -53.696 flat angles P-C4'-P energy: -42.688 tors. eta vs tors. theta energy: -56.144 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: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -772.581880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.581880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.344213 (E_RNA) where: Base-Base interactions energy: -539.400 where: short stacking energy: -224.424 Base-Backbone interact. energy: 3.575 local terms energy: -239.519478 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -49.692 flat angles C4'-P-C4' energy: -62.321 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -57.953 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: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -712.348393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.348393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.930597 (E_RNA) where: Base-Base interactions energy: -489.488 where: short stacking energy: -207.945 Base-Backbone interact. energy: -0.309 local terms energy: -229.133678 where: bonds (distance) C4'-P energy: -50.430 bonds (distance) P-C4' energy: -51.034 flat angles C4'-P-C4' energy: -56.826 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -40.533 Dist. restrs. and SS energy: 6.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1159.882915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.882915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.671064 (E_RNA) where: Base-Base interactions energy: -807.330 where: short stacking energy: -357.667 Base-Backbone interact. energy: 0.344 local terms energy: -359.685503 where: bonds (distance) C4'-P energy: -57.051 bonds (distance) P-C4' energy: -67.902 flat angles C4'-P-C4' energy: -76.388 flat angles P-C4'-P energy: -52.521 tors. eta vs tors. theta energy: -105.823 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: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1161.543187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.543187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.073824 (E_RNA) where: Base-Base interactions energy: -803.579 where: short stacking energy: -357.872 Base-Backbone interact. energy: -0.475 local terms energy: -364.019904 where: bonds (distance) C4'-P energy: -54.911 bonds (distance) P-C4' energy: -65.036 flat angles C4'-P-C4' energy: -76.211 flat angles P-C4'-P energy: -54.941 tors. eta vs tors. theta energy: -112.920 Dist. restrs. and SS energy: 6.531 (S_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: 305 Temperature: 1.000000 Total energy: -1073.374035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.374035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.336063 (E_RNA) where: Base-Base interactions energy: -738.314 where: short stacking energy: -314.059 Base-Backbone interact. energy: -1.062 local terms energy: -340.959499 where: bonds (distance) C4'-P energy: -61.777 bonds (distance) P-C4' energy: -64.832 flat angles C4'-P-C4' energy: -71.591 flat angles P-C4'-P energy: -43.632 tors. eta vs tors. theta energy: -99.127 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: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -999.413734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.413734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.452890 (E_RNA) where: Base-Base interactions energy: -677.601 where: short stacking energy: -285.056 Base-Backbone interact. energy: -0.872 local terms energy: -322.979673 where: bonds (distance) C4'-P energy: -61.002 bonds (distance) P-C4' energy: -67.431 flat angles C4'-P-C4' energy: -66.910 flat angles P-C4'-P energy: -47.260 tors. eta vs tors. theta energy: -80.377 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -893.226802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.226802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.383991 (E_RNA) where: Base-Base interactions energy: -617.559 where: short stacking energy: -271.925 Base-Backbone interact. energy: -0.545 local terms energy: -279.280156 where: bonds (distance) C4'-P energy: -54.204 bonds (distance) P-C4' energy: -52.867 flat angles C4'-P-C4' energy: -55.278 flat angles P-C4'-P energy: -42.957 tors. eta vs tors. theta energy: -73.974 Dist. restrs. and SS energy: 4.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -926.611661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.611661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.776702 (E_RNA) where: Base-Base interactions energy: -654.436 where: short stacking energy: -275.404 Base-Backbone interact. energy: -0.698 local terms energy: -277.643056 where: bonds (distance) C4'-P energy: -46.329 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -69.303 flat angles P-C4'-P energy: -40.322 tors. eta vs tors. theta energy: -79.182 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: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -881.893776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.893776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.517682 (E_RNA) where: Base-Base interactions energy: -606.859 where: short stacking energy: -251.337 Base-Backbone interact. energy: -1.168 local terms energy: -275.490881 where: bonds (distance) C4'-P energy: -56.404 bonds (distance) P-C4' energy: -50.658 flat angles C4'-P-C4' energy: -54.484 flat angles P-C4'-P energy: -44.691 tors. eta vs tors. theta energy: -69.253 Dist. restrs. and SS energy: 1.624 (S_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: 305 Temperature: 1.250000 Total energy: -833.874598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.874598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.491615 (E_RNA) where: Base-Base interactions energy: -546.696 where: short stacking energy: -241.151 Base-Backbone interact. energy: -0.046 local terms energy: -288.750257 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -62.525 flat angles C4'-P-C4' energy: -69.842 flat angles P-C4'-P energy: -47.941 tors. eta vs tors. theta energy: -64.526 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -848.303335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.303335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.953204 (E_RNA) where: Base-Base interactions energy: -591.791 where: short stacking energy: -260.331 Base-Backbone interact. energy: -0.471 local terms energy: -257.690692 where: bonds (distance) C4'-P energy: -50.566 bonds (distance) P-C4' energy: -50.018 flat angles C4'-P-C4' energy: -55.093 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -70.654 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: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -700.898524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.898524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.804326 (E_RNA) where: Base-Base interactions energy: -483.213 where: short stacking energy: -201.894 Base-Backbone interact. energy: -1.025 local terms energy: -223.566632 where: bonds (distance) C4'-P energy: -57.727 bonds (distance) P-C4' energy: -47.483 flat angles C4'-P-C4' energy: -54.226 flat angles P-C4'-P energy: -36.390 tors. eta vs tors. theta energy: -27.740 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: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1175.070996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.070996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.352504 (E_RNA) where: Base-Base interactions energy: -834.362 where: short stacking energy: -354.851 Base-Backbone interact. energy: 0.907 local terms energy: -346.897757 where: bonds (distance) C4'-P energy: -54.924 bonds (distance) P-C4' energy: -66.736 flat angles C4'-P-C4' energy: -73.413 flat angles P-C4'-P energy: -47.331 tors. eta vs tors. theta energy: -104.493 Dist. restrs. and SS energy: 5.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1126.295638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.295638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.209862 (E_RNA) where: Base-Base interactions energy: -778.952 where: short stacking energy: -348.621 Base-Backbone interact. energy: 0.425 local terms energy: -354.682966 where: bonds (distance) C4'-P energy: -68.349 bonds (distance) P-C4' energy: -61.960 flat angles C4'-P-C4' energy: -76.138 flat angles P-C4'-P energy: -38.949 tors. eta vs tors. theta energy: -109.287 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: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1021.986873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.986873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.758623 (E_RNA) where: Base-Base interactions energy: -708.338 where: short stacking energy: -305.512 Base-Backbone interact. energy: -1.564 local terms energy: -313.857025 where: bonds (distance) C4'-P energy: -63.973 bonds (distance) P-C4' energy: -62.816 flat angles C4'-P-C4' energy: -63.612 flat angles P-C4'-P energy: -39.508 tors. eta vs tors. theta energy: -83.948 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: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1043.970974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.970974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.750019 (E_RNA) where: Base-Base interactions energy: -718.506 where: short stacking energy: -312.346 Base-Backbone interact. energy: -0.971 local terms energy: -330.272706 where: bonds (distance) C4'-P energy: -57.805 bonds (distance) P-C4' energy: -60.373 flat angles C4'-P-C4' energy: -65.831 flat angles P-C4'-P energy: -45.288 tors. eta vs tors. theta energy: -100.975 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: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -941.341399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.341399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.651663 (E_RNA) where: Base-Base interactions energy: -635.022 where: short stacking energy: -272.142 Base-Backbone interact. energy: -1.035 local terms energy: -310.594568 where: bonds (distance) C4'-P energy: -63.300 bonds (distance) P-C4' energy: -66.039 flat angles C4'-P-C4' energy: -61.162 flat angles P-C4'-P energy: -45.143 tors. eta vs tors. theta energy: -74.950 Dist. restrs. and SS energy: 5.310 (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: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -884.758696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.758696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.874456 (E_RNA) where: Base-Base interactions energy: -613.621 where: short stacking energy: -264.537 Base-Backbone interact. energy: -1.501 local terms energy: -273.752482 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -59.652 flat angles C4'-P-C4' energy: -67.567 flat angles P-C4'-P energy: -40.755 tors. eta vs tors. theta energy: -61.957 Dist. restrs. and SS energy: 4.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -905.236370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.236370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.794934 (E_RNA) where: Base-Base interactions energy: -596.168 where: short stacking energy: -260.645 Base-Backbone interact. energy: -0.116 local terms energy: -311.510296 where: bonds (distance) C4'-P energy: -56.147 bonds (distance) P-C4' energy: -68.541 flat angles C4'-P-C4' energy: -59.179 flat angles P-C4'-P energy: -49.365 tors. eta vs tors. theta energy: -78.279 Dist. restrs. and SS energy: 2.559 (S_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: 306 Temperature: 1.250000 Total energy: -844.197696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.197696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.094320 (E_RNA) where: Base-Base interactions energy: -572.581 where: short stacking energy: -238.088 Base-Backbone interact. energy: -0.731 local terms energy: -272.782674 where: bonds (distance) C4'-P energy: -45.647 bonds (distance) P-C4' energy: -56.809 flat angles C4'-P-C4' energy: -65.696 flat angles P-C4'-P energy: -43.304 tors. eta vs tors. theta energy: -61.326 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: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -816.621355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.621355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.818870 (E_RNA) where: Base-Base interactions energy: -562.902 where: short stacking energy: -241.289 Base-Backbone interact. energy: -0.137 local terms energy: -258.780541 where: bonds (distance) C4'-P energy: -56.803 bonds (distance) P-C4' energy: -48.553 flat angles C4'-P-C4' energy: -56.377 flat angles P-C4'-P energy: -31.363 tors. eta vs tors. theta energy: -65.683 Dist. restrs. and SS energy: 5.198 (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: 306 Temperature: 1.350000 Total energy: -683.802499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.802499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.777447 (E_RNA) where: Base-Base interactions energy: -451.390 where: short stacking energy: -184.142 Base-Backbone interact. energy: -2.443 local terms energy: -236.944446 where: bonds (distance) C4'-P energy: -53.987 bonds (distance) P-C4' energy: -56.116 flat angles C4'-P-C4' energy: -49.806 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -45.992 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: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1169.973179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.973179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.604909 (E_RNA) where: Base-Base interactions energy: -815.003 where: short stacking energy: -349.731 Base-Backbone interact. energy: -1.973 local terms energy: -358.628573 where: bonds (distance) C4'-P energy: -64.320 bonds (distance) P-C4' energy: -59.659 flat angles C4'-P-C4' energy: -77.367 flat angles P-C4'-P energy: -52.850 tors. eta vs tors. theta energy: -104.433 Dist. restrs. and SS energy: 5.632 (S_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: 307 Temperature: 0.950000 Total energy: -1130.280008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.280008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.440308 (E_RNA) where: Base-Base interactions energy: -783.945 where: short stacking energy: -349.171 Base-Backbone interact. energy: -0.962 local terms energy: -352.533520 where: bonds (distance) C4'-P energy: -58.384 bonds (distance) P-C4' energy: -68.894 flat angles C4'-P-C4' energy: -73.403 flat angles P-C4'-P energy: -52.411 tors. eta vs tors. theta energy: -99.442 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: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1016.203641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.203641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.291810 (E_RNA) where: Base-Base interactions energy: -716.208 where: short stacking energy: -292.528 Base-Backbone interact. energy: -0.936 local terms energy: -301.147456 where: bonds (distance) C4'-P energy: -52.016 bonds (distance) P-C4' energy: -55.611 flat angles C4'-P-C4' energy: -71.192 flat angles P-C4'-P energy: -49.492 tors. eta vs tors. theta energy: -72.836 Dist. restrs. and SS energy: 2.088 (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: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -981.473987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.473987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.919616 (E_RNA) where: Base-Base interactions energy: -668.724 where: short stacking energy: -299.421 Base-Backbone interact. energy: -0.191 local terms energy: -319.005219 where: bonds (distance) C4'-P energy: -57.662 bonds (distance) P-C4' energy: -57.504 flat angles C4'-P-C4' energy: -65.244 flat angles P-C4'-P energy: -47.024 tors. eta vs tors. theta energy: -91.571 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: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1012.652657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.652657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.708078 (E_RNA) where: Base-Base interactions energy: -693.783 where: short stacking energy: -304.202 Base-Backbone interact. energy: 2.888 local terms energy: -326.813025 where: bonds (distance) C4'-P energy: -52.415 bonds (distance) P-C4' energy: -60.137 flat angles C4'-P-C4' energy: -71.999 flat angles P-C4'-P energy: -50.695 tors. eta vs tors. theta energy: -91.566 Dist. restrs. and SS energy: 5.055 (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: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -898.151252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.151252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.723093 (E_RNA) where: Base-Base interactions energy: -616.375 where: short stacking energy: -265.376 Base-Backbone interact. energy: -0.104 local terms energy: -283.243594 where: bonds (distance) C4'-P energy: -54.133 bonds (distance) P-C4' energy: -56.375 flat angles C4'-P-C4' energy: -67.288 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -70.409 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -845.421638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.421638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.651583 (E_RNA) where: Base-Base interactions energy: -579.176 where: short stacking energy: -237.365 Base-Backbone interact. energy: 0.187 local terms energy: -272.662514 where: bonds (distance) C4'-P energy: -62.834 bonds (distance) P-C4' energy: -54.497 flat angles C4'-P-C4' energy: -58.916 flat angles P-C4'-P energy: -43.651 tors. eta vs tors. theta energy: -52.764 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: 8, replica: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -848.572721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.572721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.497537 (E_RNA) where: Base-Base interactions energy: -591.916 where: short stacking energy: -244.386 Base-Backbone interact. energy: -2.207 local terms energy: -256.374766 where: bonds (distance) C4'-P energy: -51.119 bonds (distance) P-C4' energy: -50.672 flat angles C4'-P-C4' energy: -59.306 flat angles P-C4'-P energy: -37.285 tors. eta vs tors. theta energy: -57.992 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: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -785.886332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.886332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.034888 (E_RNA) where: Base-Base interactions energy: -513.472 where: short stacking energy: -221.954 Base-Backbone interact. energy: -1.394 local terms energy: -274.169648 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -61.653 flat angles C4'-P-C4' energy: -67.804 flat angles P-C4'-P energy: -45.753 tors. eta vs tors. theta energy: -52.879 Dist. restrs. and SS energy: 3.149 (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: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -712.951415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.951415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.431883 (E_RNA) where: Base-Base interactions energy: -475.430 where: short stacking energy: -188.464 Base-Backbone interact. energy: -0.981 local terms energy: -245.020711 where: bonds (distance) C4'-P energy: -56.664 bonds (distance) P-C4' energy: -55.111 flat angles C4'-P-C4' energy: -55.357 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -45.707 Dist. restrs. and SS energy: 8.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1170.179817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.179817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.080574 (E_RNA) where: Base-Base interactions energy: -813.193 where: short stacking energy: -341.895 Base-Backbone interact. energy: -0.275 local terms energy: -362.612685 where: bonds (distance) C4'-P energy: -61.216 bonds (distance) P-C4' energy: -64.310 flat angles C4'-P-C4' energy: -74.483 flat angles P-C4'-P energy: -55.757 tors. eta vs tors. theta energy: -106.847 Dist. restrs. and SS energy: 5.901 (S_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: 308 Temperature: 0.950000 Total energy: -1118.038644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.038644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.400576 (E_RNA) where: Base-Base interactions energy: -776.600 where: short stacking energy: -338.939 Base-Backbone interact. energy: 0.793 local terms energy: -348.592810 where: bonds (distance) C4'-P energy: -55.133 bonds (distance) P-C4' energy: -69.628 flat angles C4'-P-C4' energy: -73.156 flat angles P-C4'-P energy: -46.769 tors. eta vs tors. theta energy: -103.907 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: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1033.393658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.393658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.548417 (E_RNA) where: Base-Base interactions energy: -714.593 where: short stacking energy: -288.070 Base-Backbone interact. energy: 0.948 local terms energy: -321.903386 where: bonds (distance) C4'-P energy: -64.591 bonds (distance) P-C4' energy: -61.692 flat angles C4'-P-C4' energy: -66.550 flat angles P-C4'-P energy: -47.827 tors. eta vs tors. theta energy: -81.243 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: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -985.064864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.064864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.754138 (E_RNA) where: Base-Base interactions energy: -675.274 where: short stacking energy: -287.821 Base-Backbone interact. energy: -1.330 local terms energy: -315.149244 where: bonds (distance) C4'-P energy: -61.344 bonds (distance) P-C4' energy: -59.602 flat angles C4'-P-C4' energy: -64.289 flat angles P-C4'-P energy: -40.509 tors. eta vs tors. theta energy: -89.405 Dist. restrs. and SS energy: 6.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1028.262903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.262903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.386462 (E_RNA) where: Base-Base interactions energy: -725.437 where: short stacking energy: -314.032 Base-Backbone interact. energy: -1.882 local terms energy: -306.068128 where: bonds (distance) C4'-P energy: -48.357 bonds (distance) P-C4' energy: -53.491 flat angles C4'-P-C4' energy: -71.918 flat angles P-C4'-P energy: -41.228 tors. eta vs tors. theta energy: -91.073 Dist. restrs. and SS energy: 5.124 (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: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -897.823301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.823301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.805766 (E_RNA) where: Base-Base interactions energy: -612.662 where: short stacking energy: -259.830 Base-Backbone interact. energy: 0.382 local terms energy: -287.526093 where: bonds (distance) C4'-P energy: -53.873 bonds (distance) P-C4' energy: -57.180 flat angles C4'-P-C4' energy: -66.995 flat angles P-C4'-P energy: -43.660 tors. eta vs tors. theta energy: -65.818 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -861.486604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.486604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.097422 (E_RNA) where: Base-Base interactions energy: -601.140 where: short stacking energy: -244.870 Base-Backbone interact. energy: -1.111 local terms energy: -264.846522 where: bonds (distance) C4'-P energy: -49.667 bonds (distance) P-C4' energy: -50.281 flat angles C4'-P-C4' energy: -54.913 flat angles P-C4'-P energy: -50.786 tors. eta vs tors. theta energy: -59.200 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: 8, replica: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -846.619986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.619986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.404525 (E_RNA) where: Base-Base interactions energy: -567.592 where: short stacking energy: -232.341 Base-Backbone interact. energy: -1.460 local terms energy: -280.353250 where: bonds (distance) C4'-P energy: -64.448 bonds (distance) P-C4' energy: -52.153 flat angles C4'-P-C4' energy: -55.584 flat angles P-C4'-P energy: -46.213 tors. eta vs tors. theta energy: -61.955 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -732.984023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.984023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.003294 (E_RNA) where: Base-Base interactions energy: -484.595 where: short stacking energy: -208.286 Base-Backbone interact. energy: -1.071 local terms energy: -254.337359 where: bonds (distance) C4'-P energy: -61.130 bonds (distance) P-C4' energy: -54.248 flat angles C4'-P-C4' energy: -52.597 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -53.159 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: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -712.061721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.061721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.856573 (E_RNA) where: Base-Base interactions energy: -491.264 where: short stacking energy: -230.181 Base-Backbone interact. energy: -0.917 local terms energy: -225.675501 where: bonds (distance) C4'-P energy: -47.288 bonds (distance) P-C4' energy: -41.299 flat angles C4'-P-C4' energy: -43.515 flat angles P-C4'-P energy: -33.667 tors. eta vs tors. theta energy: -59.906 Dist. restrs. and SS energy: 5.795 (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: 309 Temperature: 0.900000 Total energy: -1161.569119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.569119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.598292 (E_RNA) where: Base-Base interactions energy: -794.298 where: short stacking energy: -335.573 Base-Backbone interact. energy: -1.234 local terms energy: -373.066218 where: bonds (distance) C4'-P energy: -62.418 bonds (distance) P-C4' energy: -68.093 flat angles C4'-P-C4' energy: -75.813 flat angles P-C4'-P energy: -59.117 tors. eta vs tors. theta energy: -107.626 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: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1121.964434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.964434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.153651 (E_RNA) where: Base-Base interactions energy: -779.145 where: short stacking energy: -347.355 Base-Backbone interact. energy: -0.546 local terms energy: -348.462463 where: bonds (distance) C4'-P energy: -59.597 bonds (distance) P-C4' energy: -61.764 flat angles C4'-P-C4' energy: -64.249 flat angles P-C4'-P energy: -56.725 tors. eta vs tors. theta energy: -106.128 Dist. restrs. and SS energy: 6.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1032.089312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.089312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.789904 (E_RNA) where: Base-Base interactions energy: -701.365 where: short stacking energy: -294.444 Base-Backbone interact. energy: -1.067 local terms energy: -331.358002 where: bonds (distance) C4'-P energy: -61.954 bonds (distance) P-C4' energy: -61.183 flat angles C4'-P-C4' energy: -70.153 flat angles P-C4'-P energy: -52.175 tors. eta vs tors. theta energy: -85.894 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: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1067.709181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.709181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.652390 (E_RNA) where: Base-Base interactions energy: -735.754 where: short stacking energy: -312.813 Base-Backbone interact. energy: -0.879 local terms energy: -338.019233 where: bonds (distance) C4'-P energy: -67.873 bonds (distance) P-C4' energy: -62.496 flat angles C4'-P-C4' energy: -68.758 flat angles P-C4'-P energy: -45.250 tors. eta vs tors. theta energy: -93.641 Dist. restrs. and SS energy: 6.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -950.497959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.497959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.780607 (E_RNA) where: Base-Base interactions energy: -658.817 where: short stacking energy: -271.262 Base-Backbone interact. energy: -0.428 local terms energy: -299.536474 where: bonds (distance) C4'-P energy: -58.182 bonds (distance) P-C4' energy: -53.213 flat angles C4'-P-C4' energy: -63.788 flat angles P-C4'-P energy: -46.067 tors. eta vs tors. theta energy: -78.287 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: 6, replica: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -901.672447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.672447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.687627 (E_RNA) where: Base-Base interactions energy: -602.347 where: short stacking energy: -257.368 Base-Backbone interact. energy: -0.686 local terms energy: -300.654698 where: bonds (distance) C4'-P energy: -58.598 bonds (distance) P-C4' energy: -60.179 flat angles C4'-P-C4' energy: -67.437 flat angles P-C4'-P energy: -43.578 tors. eta vs tors. theta energy: -70.862 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: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -888.368553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.368553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.443051 (E_RNA) where: Base-Base interactions energy: -615.710 where: short stacking energy: -253.453 Base-Backbone interact. energy: -0.788 local terms energy: -276.945393 where: bonds (distance) C4'-P energy: -56.156 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -64.972 flat angles P-C4'-P energy: -42.721 tors. eta vs tors. theta energy: -70.238 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: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -823.286826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.286826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.032159 (E_RNA) where: Base-Base interactions energy: -550.543 where: short stacking energy: -227.032 Base-Backbone interact. energy: 1.672 local terms energy: -275.161096 where: bonds (distance) C4'-P energy: -44.048 bonds (distance) P-C4' energy: -60.938 flat angles C4'-P-C4' energy: -61.551 flat angles P-C4'-P energy: -46.375 tors. eta vs tors. theta energy: -62.249 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: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -730.812589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.812589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.396519 (E_RNA) where: Base-Base interactions energy: -500.945 where: short stacking energy: -210.040 Base-Backbone interact. energy: 0.375 local terms energy: -237.827030 where: bonds (distance) C4'-P energy: -47.580 bonds (distance) P-C4' energy: -41.073 flat angles C4'-P-C4' energy: -65.321 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -53.868 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: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -692.836755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.836755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.325350 (E_RNA) where: Base-Base interactions energy: -469.330 where: short stacking energy: -192.626 Base-Backbone interact. energy: -0.052 local terms energy: -227.943055 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -55.729 flat angles C4'-P-C4' energy: -58.977 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 4.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1163.478782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.478782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.353038 (E_RNA) where: Base-Base interactions energy: -794.846 where: short stacking energy: -352.852 Base-Backbone interact. energy: -1.787 local terms energy: -372.719759 where: bonds (distance) C4'-P energy: -64.879 bonds (distance) P-C4' energy: -69.376 flat angles C4'-P-C4' energy: -76.943 flat angles P-C4'-P energy: -55.302 tors. eta vs tors. theta energy: -106.220 Dist. restrs. and SS energy: 5.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1122.662481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.662481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.416281 (E_RNA) where: Base-Base interactions energy: -785.104 where: short stacking energy: -335.190 Base-Backbone interact. energy: -0.577 local terms energy: -342.735165 where: bonds (distance) C4'-P energy: -62.986 bonds (distance) P-C4' energy: -67.779 flat angles C4'-P-C4' energy: -75.950 flat angles P-C4'-P energy: -38.998 tors. eta vs tors. theta energy: -97.023 Dist. restrs. and SS energy: 5.754 (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: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1086.324523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.324523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.728831 (E_RNA) where: Base-Base interactions energy: -742.820 where: short stacking energy: -310.124 Base-Backbone interact. energy: -0.461 local terms energy: -350.448101 where: bonds (distance) C4'-P energy: -68.645 bonds (distance) P-C4' energy: -67.746 flat angles C4'-P-C4' energy: -64.395 flat angles P-C4'-P energy: -53.496 tors. eta vs tors. theta energy: -96.165 Dist. restrs. and SS energy: 7.404 (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: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -998.265321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.265321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.664596 (E_RNA) where: Base-Base interactions energy: -676.550 where: short stacking energy: -295.478 Base-Backbone interact. energy: -2.960 local terms energy: -321.155350 where: bonds (distance) C4'-P energy: -55.294 bonds (distance) P-C4' energy: -64.439 flat angles C4'-P-C4' energy: -67.006 flat angles P-C4'-P energy: -47.578 tors. eta vs tors. theta energy: -86.839 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: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -939.598429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.598429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.378895 (E_RNA) where: Base-Base interactions energy: -637.144 where: short stacking energy: -265.451 Base-Backbone interact. energy: -0.662 local terms energy: -308.572361 where: bonds (distance) C4'-P energy: -54.328 bonds (distance) P-C4' energy: -61.816 flat angles C4'-P-C4' energy: -69.203 flat angles P-C4'-P energy: -44.643 tors. eta vs tors. theta energy: -78.582 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: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -916.721189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.721189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.996325 (E_RNA) where: Base-Base interactions energy: -614.127 where: short stacking energy: -255.530 Base-Backbone interact. energy: -0.184 local terms energy: -304.685243 where: bonds (distance) C4'-P energy: -63.513 bonds (distance) P-C4' energy: -56.786 flat angles C4'-P-C4' energy: -63.458 flat angles P-C4'-P energy: -49.266 tors. eta vs tors. theta energy: -71.663 Dist. restrs. and SS energy: 2.275 (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: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -883.186527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.186527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.131413 (E_RNA) where: Base-Base interactions energy: -610.515 where: short stacking energy: -258.232 Base-Backbone interact. energy: -0.459 local terms energy: -279.157847 where: bonds (distance) C4'-P energy: -46.644 bonds (distance) P-C4' energy: -65.009 flat angles C4'-P-C4' energy: -59.755 flat angles P-C4'-P energy: -43.532 tors. eta vs tors. theta energy: -64.218 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: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -844.241435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.241435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.936410 (E_RNA) where: Base-Base interactions energy: -569.086 where: short stacking energy: -248.715 Base-Backbone interact. energy: -1.237 local terms energy: -276.613350 where: bonds (distance) C4'-P energy: -59.469 bonds (distance) P-C4' energy: -49.371 flat angles C4'-P-C4' energy: -62.116 flat angles P-C4'-P energy: -38.909 tors. eta vs tors. theta energy: -66.749 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: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -735.907718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.907718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.733148 (E_RNA) where: Base-Base interactions energy: -483.944 where: short stacking energy: -195.386 Base-Backbone interact. energy: 4.069 local terms energy: -258.858547 where: bonds (distance) C4'-P energy: -56.425 bonds (distance) P-C4' energy: -71.530 flat angles C4'-P-C4' energy: -50.712 flat angles P-C4'-P energy: -38.339 tors. eta vs tors. theta energy: -41.853 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: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -733.719812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.719812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.709409 (E_RNA) where: Base-Base interactions energy: -492.934 where: short stacking energy: -213.094 Base-Backbone interact. energy: -0.276 local terms energy: -247.499213 where: bonds (distance) C4'-P energy: -50.980 bonds (distance) P-C4' energy: -63.565 flat angles C4'-P-C4' energy: -39.468 flat angles P-C4'-P energy: -36.995 tors. eta vs tors. theta energy: -56.490 Dist. restrs. and SS energy: 6.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1160.105975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.105975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.241175 (E_RNA) where: Base-Base interactions energy: -793.762 where: short stacking energy: -350.164 Base-Backbone interact. energy: -0.287 local terms energy: -372.192230 where: bonds (distance) C4'-P energy: -66.080 bonds (distance) P-C4' energy: -71.566 flat angles C4'-P-C4' energy: -72.622 flat angles P-C4'-P energy: -59.010 tors. eta vs tors. theta energy: -102.914 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: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1108.071889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.071889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.150997 (E_RNA) where: Base-Base interactions energy: -761.970 where: short stacking energy: -328.752 Base-Backbone interact. energy: -0.371 local terms energy: -351.810365 where: bonds (distance) C4'-P energy: -65.422 bonds (distance) P-C4' energy: -58.966 flat angles C4'-P-C4' energy: -69.014 flat angles P-C4'-P energy: -51.109 tors. eta vs tors. theta energy: -107.300 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: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1097.240604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.240604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.402211 (E_RNA) where: Base-Base interactions energy: -766.251 where: short stacking energy: -319.107 Base-Backbone interact. energy: -1.111 local terms energy: -338.039386 where: bonds (distance) C4'-P energy: -67.924 bonds (distance) P-C4' energy: -60.017 flat angles C4'-P-C4' energy: -67.739 flat angles P-C4'-P energy: -41.169 tors. eta vs tors. theta energy: -101.191 Dist. restrs. and SS energy: 8.162 (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: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -992.209774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.209774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.357082 (E_RNA) where: Base-Base interactions energy: -689.430 where: short stacking energy: -283.609 Base-Backbone interact. energy: -0.481 local terms energy: -304.446556 where: bonds (distance) C4'-P energy: -55.169 bonds (distance) P-C4' energy: -60.017 flat angles C4'-P-C4' energy: -66.410 flat angles P-C4'-P energy: -47.594 tors. eta vs tors. theta energy: -75.256 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: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -947.389127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.389127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.827993 (E_RNA) where: Base-Base interactions energy: -666.234 where: short stacking energy: -288.492 Base-Backbone interact. energy: -2.001 local terms energy: -285.593146 where: bonds (distance) C4'-P energy: -51.508 bonds (distance) P-C4' energy: -50.056 flat angles C4'-P-C4' energy: -68.659 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -85.129 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: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -916.150989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.150989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.547888 (E_RNA) where: Base-Base interactions energy: -632.295 where: short stacking energy: -259.777 Base-Backbone interact. energy: -1.112 local terms energy: -284.140934 where: bonds (distance) C4'-P energy: -58.964 bonds (distance) P-C4' energy: -52.166 flat angles C4'-P-C4' energy: -64.330 flat angles P-C4'-P energy: -43.787 tors. eta vs tors. theta energy: -64.894 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: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -871.454029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.454029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.187831 (E_RNA) where: Base-Base interactions energy: -589.353 where: short stacking energy: -263.550 Base-Backbone interact. energy: -0.232 local terms energy: -289.602718 where: bonds (distance) C4'-P energy: -57.614 bonds (distance) P-C4' energy: -61.683 flat angles C4'-P-C4' energy: -62.371 flat angles P-C4'-P energy: -37.959 tors. eta vs tors. theta energy: -69.975 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: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -825.069155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.069155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.456627 (E_RNA) where: Base-Base interactions energy: -550.002 where: short stacking energy: -223.114 Base-Backbone interact. energy: -0.746 local terms energy: -275.707722 where: bonds (distance) C4'-P energy: -53.328 bonds (distance) P-C4' energy: -68.596 flat angles C4'-P-C4' energy: -53.212 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -65.008 Dist. restrs. and SS energy: 1.387 (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: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -776.363869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.363869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.303042 (E_RNA) where: Base-Base interactions energy: -516.007 where: short stacking energy: -219.139 Base-Backbone interact. energy: -0.943 local terms energy: -263.353149 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -70.511 flat angles C4'-P-C4' energy: -63.430 flat angles P-C4'-P energy: -33.561 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 3.939 (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: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -702.075467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.075467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.757915 (E_RNA) where: Base-Base interactions energy: -483.161 where: short stacking energy: -204.685 Base-Backbone interact. energy: -0.688 local terms energy: -219.908933 where: bonds (distance) C4'-P energy: -48.485 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -62.318 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -38.868 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: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1153.445309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.445309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.346982 (E_RNA) where: Base-Base interactions energy: -785.317 where: short stacking energy: -343.722 Base-Backbone interact. energy: -1.472 local terms energy: -373.557764 where: bonds (distance) C4'-P energy: -69.408 bonds (distance) P-C4' energy: -65.361 flat angles C4'-P-C4' energy: -72.666 flat angles P-C4'-P energy: -61.261 tors. eta vs tors. theta energy: -104.861 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: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1089.720090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.720090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.227799 (E_RNA) where: Base-Base interactions energy: -744.413 where: short stacking energy: -321.308 Base-Backbone interact. energy: -0.478 local terms energy: -351.336875 where: bonds (distance) C4'-P energy: -67.959 bonds (distance) P-C4' energy: -66.712 flat angles C4'-P-C4' energy: -66.571 flat angles P-C4'-P energy: -50.883 tors. eta vs tors. theta energy: -99.212 Dist. restrs. and SS energy: 6.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1113.203927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.203927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.424766 (E_RNA) where: Base-Base interactions energy: -757.707 where: short stacking energy: -310.628 Base-Backbone interact. energy: -1.411 local terms energy: -359.306829 where: bonds (distance) C4'-P energy: -68.791 bonds (distance) P-C4' energy: -68.424 flat angles C4'-P-C4' energy: -74.528 flat angles P-C4'-P energy: -50.166 tors. eta vs tors. theta energy: -97.397 Dist. restrs. and SS energy: 5.221 (S_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: 312 Temperature: 1.050000 Total energy: -996.764556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.764556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.710307 (E_RNA) where: Base-Base interactions energy: -682.246 where: short stacking energy: -267.529 Base-Backbone interact. energy: -0.220 local terms energy: -316.244346 where: bonds (distance) C4'-P energy: -63.674 bonds (distance) P-C4' energy: -60.873 flat angles C4'-P-C4' energy: -74.781 flat angles P-C4'-P energy: -42.625 tors. eta vs tors. theta energy: -74.292 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -975.332680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.332680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.133734 (E_RNA) where: Base-Base interactions energy: -677.667 where: short stacking energy: -295.554 Base-Backbone interact. energy: -0.659 local terms energy: -303.807385 where: bonds (distance) C4'-P energy: -49.553 bonds (distance) P-C4' energy: -61.757 flat angles C4'-P-C4' energy: -65.787 flat angles P-C4'-P energy: -36.335 tors. eta vs tors. theta energy: -90.377 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: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -938.517181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.517181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.192241 (E_RNA) where: Base-Base interactions energy: -656.690 where: short stacking energy: -259.373 Base-Backbone interact. energy: 1.299 local terms energy: -285.800615 where: bonds (distance) C4'-P energy: -51.385 bonds (distance) P-C4' energy: -62.536 flat angles C4'-P-C4' energy: -65.847 flat angles P-C4'-P energy: -35.911 tors. eta vs tors. theta energy: -70.121 Dist. restrs. and SS energy: 2.675 (S_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: 312 Temperature: 1.200000 Total energy: -828.652771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.652771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.349806 (E_RNA) where: Base-Base interactions energy: -579.631 where: short stacking energy: -224.284 Base-Backbone interact. energy: -0.031 local terms energy: -256.687897 where: bonds (distance) C4'-P energy: -66.393 bonds (distance) P-C4' energy: -57.234 flat angles C4'-P-C4' energy: -51.122 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -52.788 Dist. restrs. and SS energy: 7.697 (S_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: 312 Temperature: 1.250000 Total energy: -825.876535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.876535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.259717 (E_RNA) where: Base-Base interactions energy: -557.137 where: short stacking energy: -227.439 Base-Backbone interact. energy: 1.021 local terms energy: -272.143378 where: bonds (distance) C4'-P energy: -53.712 bonds (distance) P-C4' energy: -59.525 flat angles C4'-P-C4' energy: -66.353 flat angles P-C4'-P energy: -41.277 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -770.409118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.409118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.168288 (E_RNA) where: Base-Base interactions energy: -521.338 where: short stacking energy: -207.429 Base-Backbone interact. energy: -1.223 local terms energy: -248.607112 where: bonds (distance) C4'-P energy: -54.708 bonds (distance) P-C4' energy: -56.873 flat angles C4'-P-C4' energy: -49.964 flat angles P-C4'-P energy: -36.955 tors. eta vs tors. theta energy: -50.108 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: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -707.331987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.331987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.906158 (E_RNA) where: Base-Base interactions energy: -501.501 where: short stacking energy: -194.956 Base-Backbone interact. energy: 0.998 local terms energy: -214.403693 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -51.796 flat angles C4'-P-C4' energy: -61.480 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -43.729 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: 1, replica: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1143.707134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.707134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.657023 (E_RNA) where: Base-Base interactions energy: -797.909 where: short stacking energy: -350.101 Base-Backbone interact. energy: -1.045 local terms energy: -350.702956 where: bonds (distance) C4'-P energy: -60.674 bonds (distance) P-C4' energy: -56.472 flat angles C4'-P-C4' energy: -78.497 flat angles P-C4'-P energy: -51.541 tors. eta vs tors. theta energy: -103.519 Dist. restrs. and SS energy: 5.950 (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: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1112.489444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.489444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.558630 (E_RNA) where: Base-Base interactions energy: -764.534 where: short stacking energy: -354.471 Base-Backbone interact. energy: -0.289 local terms energy: -353.735592 where: bonds (distance) C4'-P energy: -59.701 bonds (distance) P-C4' energy: -63.477 flat angles C4'-P-C4' energy: -72.640 flat angles P-C4'-P energy: -46.661 tors. eta vs tors. theta energy: -111.256 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: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1120.559854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.559854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.940326 (E_RNA) where: Base-Base interactions energy: -778.384 where: short stacking energy: -324.413 Base-Backbone interact. energy: -1.062 local terms energy: -347.494372 where: bonds (distance) C4'-P energy: -65.196 bonds (distance) P-C4' energy: -55.292 flat angles C4'-P-C4' energy: -78.576 flat angles P-C4'-P energy: -48.666 tors. eta vs tors. theta energy: -99.765 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: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -999.074324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.074324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.170655 (E_RNA) where: Base-Base interactions energy: -672.583 where: short stacking energy: -303.267 Base-Backbone interact. energy: -0.713 local terms energy: -332.875402 where: bonds (distance) C4'-P energy: -59.500 bonds (distance) P-C4' energy: -69.732 flat angles C4'-P-C4' energy: -69.163 flat angles P-C4'-P energy: -52.287 tors. eta vs tors. theta energy: -82.194 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: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1009.062718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.062718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.016981 (E_RNA) where: Base-Base interactions energy: -689.693 where: short stacking energy: -284.960 Base-Backbone interact. energy: -2.077 local terms energy: -319.246531 where: bonds (distance) C4'-P energy: -55.736 bonds (distance) P-C4' energy: -57.960 flat angles C4'-P-C4' energy: -67.229 flat angles P-C4'-P energy: -54.875 tors. eta vs tors. theta energy: -83.447 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -858.834816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.834816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.201367 (E_RNA) where: Base-Base interactions energy: -582.185 where: short stacking energy: -248.887 Base-Backbone interact. energy: -1.447 local terms energy: -281.568718 where: bonds (distance) C4'-P energy: -55.957 bonds (distance) P-C4' energy: -62.753 flat angles C4'-P-C4' energy: -62.482 flat angles P-C4'-P energy: -41.831 tors. eta vs tors. theta energy: -58.545 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: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -871.272507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.272507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.842282 (E_RNA) where: Base-Base interactions energy: -591.137 where: short stacking energy: -250.959 Base-Backbone interact. energy: -1.676 local terms energy: -280.029701 where: bonds (distance) C4'-P energy: -55.917 bonds (distance) P-C4' energy: -62.899 flat angles C4'-P-C4' energy: -61.381 flat angles P-C4'-P energy: -34.116 tors. eta vs tors. theta energy: -65.717 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: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -838.955802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.955802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.140467 (E_RNA) where: Base-Base interactions energy: -576.875 where: short stacking energy: -246.647 Base-Backbone interact. energy: -0.629 local terms energy: -263.636815 where: bonds (distance) C4'-P energy: -53.785 bonds (distance) P-C4' energy: -52.669 flat angles C4'-P-C4' energy: -56.138 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -67.597 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: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -786.600518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.600518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.066558 (E_RNA) where: Base-Base interactions energy: -533.148 where: short stacking energy: -212.164 Base-Backbone interact. energy: 0.980 local terms energy: -255.898942 where: bonds (distance) C4'-P energy: -44.766 bonds (distance) P-C4' energy: -50.854 flat angles C4'-P-C4' energy: -60.057 flat angles P-C4'-P energy: -38.893 tors. eta vs tors. theta energy: -61.329 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: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -717.598644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.598644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.717453 (E_RNA) where: Base-Base interactions energy: -491.472 where: short stacking energy: -201.632 Base-Backbone interact. energy: -0.460 local terms energy: -233.785066 where: bonds (distance) C4'-P energy: -51.701 bonds (distance) P-C4' energy: -53.161 flat angles C4'-P-C4' energy: -47.861 flat angles P-C4'-P energy: -37.793 tors. eta vs tors. theta energy: -43.269 Dist. restrs. and SS energy: 8.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1135.561829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.561829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.247369 (E_RNA) where: Base-Base interactions energy: -785.757 where: short stacking energy: -331.903 Base-Backbone interact. energy: 0.419 local terms energy: -356.908791 where: bonds (distance) C4'-P energy: -64.796 bonds (distance) P-C4' energy: -64.108 flat angles C4'-P-C4' energy: -74.522 flat angles P-C4'-P energy: -50.493 tors. eta vs tors. theta energy: -102.990 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: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1110.232453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.232453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.700536 (E_RNA) where: Base-Base interactions energy: -756.750 where: short stacking energy: -336.967 Base-Backbone interact. energy: -0.594 local terms energy: -359.356638 where: bonds (distance) C4'-P energy: -56.436 bonds (distance) P-C4' energy: -61.983 flat angles C4'-P-C4' energy: -76.541 flat angles P-C4'-P energy: -54.833 tors. eta vs tors. theta energy: -109.563 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: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1130.634823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.634823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.544159 (E_RNA) where: Base-Base interactions energy: -791.387 where: short stacking energy: -347.781 Base-Backbone interact. energy: -0.111 local terms energy: -345.045588 where: bonds (distance) C4'-P energy: -58.208 bonds (distance) P-C4' energy: -56.260 flat angles C4'-P-C4' energy: -70.790 flat angles P-C4'-P energy: -57.182 tors. eta vs tors. theta energy: -102.605 Dist. restrs. and SS energy: 5.909 (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: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -993.098627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.098627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.659611 (E_RNA) where: Base-Base interactions energy: -682.269 where: short stacking energy: -276.137 Base-Backbone interact. energy: -0.159 local terms energy: -317.231411 where: bonds (distance) C4'-P energy: -56.063 bonds (distance) P-C4' energy: -57.748 flat angles C4'-P-C4' energy: -73.045 flat angles P-C4'-P energy: -46.951 tors. eta vs tors. theta energy: -83.424 Dist. restrs. and SS energy: 6.561 (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: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1003.780730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.780730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.669969 (E_RNA) where: Base-Base interactions energy: -707.214 where: short stacking energy: -282.409 Base-Backbone interact. energy: 0.645 local terms energy: -299.100984 where: bonds (distance) C4'-P energy: -55.411 bonds (distance) P-C4' energy: -65.192 flat angles C4'-P-C4' energy: -60.419 flat angles P-C4'-P energy: -40.043 tors. eta vs tors. theta energy: -78.035 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: 6, replica: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -882.850264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.850264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.600558 (E_RNA) where: Base-Base interactions energy: -605.460 where: short stacking energy: -255.127 Base-Backbone interact. energy: 1.404 local terms energy: -280.544258 where: bonds (distance) C4'-P energy: -52.591 bonds (distance) P-C4' energy: -50.818 flat angles C4'-P-C4' energy: -70.136 flat angles P-C4'-P energy: -42.504 tors. eta vs tors. theta energy: -64.495 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: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -853.790471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.790471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.878025 (E_RNA) where: Base-Base interactions energy: -583.791 where: short stacking energy: -238.681 Base-Backbone interact. energy: -0.506 local terms energy: -277.580500 where: bonds (distance) C4'-P energy: -57.283 bonds (distance) P-C4' energy: -68.310 flat angles C4'-P-C4' energy: -56.864 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -65.094 Dist. restrs. and SS energy: 8.088 (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: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -851.667951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.667951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.698887 (E_RNA) where: Base-Base interactions energy: -578.738 where: short stacking energy: -235.688 Base-Backbone interact. energy: 0.050 local terms energy: -275.011018 where: bonds (distance) C4'-P energy: -49.578 bonds (distance) P-C4' energy: -62.540 flat angles C4'-P-C4' energy: -56.929 flat angles P-C4'-P energy: -45.058 tors. eta vs tors. theta energy: -60.906 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: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -709.847157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.847157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.701719 (E_RNA) where: Base-Base interactions energy: -475.532 where: short stacking energy: -183.157 Base-Backbone interact. energy: -0.428 local terms energy: -238.741780 where: bonds (distance) C4'-P energy: -56.447 bonds (distance) P-C4' energy: -54.354 flat angles C4'-P-C4' energy: -60.303 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -40.054 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: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -715.169599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.169599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.231942 (E_RNA) where: Base-Base interactions energy: -476.756 where: short stacking energy: -193.529 Base-Backbone interact. energy: 0.776 local terms energy: -244.251776 where: bonds (distance) C4'-P energy: -54.136 bonds (distance) P-C4' energy: -49.780 flat angles C4'-P-C4' energy: -57.449 flat angles P-C4'-P energy: -35.624 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 5.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1147.597680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.597680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.825543 (E_RNA) where: Base-Base interactions energy: -791.675 where: short stacking energy: -346.086 Base-Backbone interact. energy: -1.650 local terms energy: -360.500224 where: bonds (distance) C4'-P energy: -65.284 bonds (distance) P-C4' energy: -65.892 flat angles C4'-P-C4' energy: -77.878 flat angles P-C4'-P energy: -52.717 tors. eta vs tors. theta energy: -98.730 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: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1160.034461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.034461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.730596 (E_RNA) where: Base-Base interactions energy: -791.987 where: short stacking energy: -348.530 Base-Backbone interact. energy: -1.704 local terms energy: -373.039202 where: bonds (distance) C4'-P energy: -70.349 bonds (distance) P-C4' energy: -70.011 flat angles C4'-P-C4' energy: -73.779 flat angles P-C4'-P energy: -51.728 tors. eta vs tors. theta energy: -107.172 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: 3, replica: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1097.217044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.217044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.903365 (E_RNA) where: Base-Base interactions energy: -751.775 where: short stacking energy: -335.598 Base-Backbone interact. energy: -0.124 local terms energy: -350.004587 where: bonds (distance) C4'-P energy: -62.547 bonds (distance) P-C4' energy: -60.774 flat angles C4'-P-C4' energy: -74.805 flat angles P-C4'-P energy: -50.139 tors. eta vs tors. theta energy: -101.739 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: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1031.091948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.091948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.553924 (E_RNA) where: Base-Base interactions energy: -708.232 where: short stacking energy: -270.287 Base-Backbone interact. energy: -1.164 local terms energy: -323.157985 where: bonds (distance) C4'-P energy: -63.872 bonds (distance) P-C4' energy: -64.578 flat angles C4'-P-C4' energy: -66.970 flat angles P-C4'-P energy: -50.555 tors. eta vs tors. theta energy: -77.183 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: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -980.002910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.002910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.759559 (E_RNA) where: Base-Base interactions energy: -687.153 where: short stacking energy: -293.981 Base-Backbone interact. energy: -0.436 local terms energy: -299.170635 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -72.608 flat angles C4'-P-C4' energy: -60.843 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -92.528 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: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -882.673993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.673993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.430824 (E_RNA) where: Base-Base interactions energy: -595.866 where: short stacking energy: -264.798 Base-Backbone interact. energy: -0.286 local terms energy: -288.278496 where: bonds (distance) C4'-P energy: -50.592 bonds (distance) P-C4' energy: -67.985 flat angles C4'-P-C4' energy: -56.796 flat angles P-C4'-P energy: -43.098 tors. eta vs tors. theta energy: -69.808 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -864.325727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.325727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.961687 (E_RNA) where: Base-Base interactions energy: -588.460 where: short stacking energy: -244.544 Base-Backbone interact. energy: -0.795 local terms energy: -277.706516 where: bonds (distance) C4'-P energy: -59.728 bonds (distance) P-C4' energy: -52.193 flat angles C4'-P-C4' energy: -59.173 flat angles P-C4'-P energy: -43.476 tors. eta vs tors. theta energy: -63.137 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -867.914991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.914991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.586207 (E_RNA) where: Base-Base interactions energy: -601.107 where: short stacking energy: -254.593 Base-Backbone interact. energy: -1.130 local terms energy: -267.349547 where: bonds (distance) C4'-P energy: -53.579 bonds (distance) P-C4' energy: -53.820 flat angles C4'-P-C4' energy: -58.684 flat angles P-C4'-P energy: -37.811 tors. eta vs tors. theta energy: -63.455 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: 9, replica: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -754.275326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.275326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.510405 (E_RNA) where: Base-Base interactions energy: -492.885 where: short stacking energy: -206.069 Base-Backbone interact. energy: -2.917 local terms energy: -261.707998 where: bonds (distance) C4'-P energy: -51.019 bonds (distance) P-C4' energy: -60.987 flat angles C4'-P-C4' energy: -60.142 flat angles P-C4'-P energy: -38.753 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -744.348450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.348450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.949134 (E_RNA) where: Base-Base interactions energy: -493.491 where: short stacking energy: -219.080 Base-Backbone interact. energy: 0.808 local terms energy: -254.265279 where: bonds (distance) C4'-P energy: -48.294 bonds (distance) P-C4' energy: -62.435 flat angles C4'-P-C4' energy: -56.845 flat angles P-C4'-P energy: -40.688 tors. eta vs tors. theta energy: -46.004 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: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1146.884003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.884003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.702330 (E_RNA) where: Base-Base interactions energy: -794.452 where: short stacking energy: -340.937 Base-Backbone interact. energy: 1.153 local terms energy: -359.404039 where: bonds (distance) C4'-P energy: -65.083 bonds (distance) P-C4' energy: -67.237 flat angles C4'-P-C4' energy: -73.940 flat angles P-C4'-P energy: -45.836 tors. eta vs tors. theta energy: -107.308 Dist. restrs. and SS energy: 5.818 (S_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: 316 Temperature: 0.950000 Total energy: -1139.872616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.872616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.537909 (E_RNA) where: Base-Base interactions energy: -795.649 where: short stacking energy: -339.856 Base-Backbone interact. energy: -0.663 local terms energy: -349.226534 where: bonds (distance) C4'-P energy: -66.835 bonds (distance) P-C4' energy: -63.434 flat angles C4'-P-C4' energy: -72.462 flat angles P-C4'-P energy: -46.388 tors. eta vs tors. theta energy: -100.109 Dist. restrs. and SS energy: 5.665 (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: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1100.584493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.584493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.701505 (E_RNA) where: Base-Base interactions energy: -753.144 where: short stacking energy: -328.267 Base-Backbone interact. energy: 0.174 local terms energy: -352.731868 where: bonds (distance) C4'-P energy: -61.135 bonds (distance) P-C4' energy: -57.830 flat angles C4'-P-C4' energy: -75.054 flat angles P-C4'-P energy: -50.864 tors. eta vs tors. theta energy: -107.849 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: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1015.200298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.200298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.966965 (E_RNA) where: Base-Base interactions energy: -702.573 where: short stacking energy: -286.372 Base-Backbone interact. energy: 1.311 local terms energy: -315.705537 where: bonds (distance) C4'-P energy: -54.704 bonds (distance) P-C4' energy: -67.169 flat angles C4'-P-C4' energy: -71.551 flat angles P-C4'-P energy: -43.579 tors. eta vs tors. theta energy: -78.702 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -974.178602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.178602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.605251 (E_RNA) where: Base-Base interactions energy: -667.429 where: short stacking energy: -283.006 Base-Backbone interact. energy: 1.049 local terms energy: -313.224737 where: bonds (distance) C4'-P energy: -55.507 bonds (distance) P-C4' energy: -61.864 flat angles C4'-P-C4' energy: -62.457 flat angles P-C4'-P energy: -45.602 tors. eta vs tors. theta energy: -87.794 Dist. restrs. and SS energy: 5.427 (S_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: 316 Temperature: 1.150000 Total energy: -874.984960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.984960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.374113 (E_RNA) where: Base-Base interactions energy: -595.301 where: short stacking energy: -243.303 Base-Backbone interact. energy: -1.299 local terms energy: -284.774152 where: bonds (distance) C4'-P energy: -57.902 bonds (distance) P-C4' energy: -55.149 flat angles C4'-P-C4' energy: -62.590 flat angles P-C4'-P energy: -38.311 tors. eta vs tors. theta energy: -70.822 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: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -887.627528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.627528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.676720 (E_RNA) where: Base-Base interactions energy: -615.392 where: short stacking energy: -254.055 Base-Backbone interact. energy: 1.398 local terms energy: -275.682925 where: bonds (distance) C4'-P energy: -54.357 bonds (distance) P-C4' energy: -50.989 flat angles C4'-P-C4' energy: -62.307 flat angles P-C4'-P energy: -37.254 tors. eta vs tors. theta energy: -70.775 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: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -832.493953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.493953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.866211 (E_RNA) where: Base-Base interactions energy: -580.406 where: short stacking energy: -247.420 Base-Backbone interact. energy: -1.310 local terms energy: -252.150347 where: bonds (distance) C4'-P energy: -41.668 bonds (distance) P-C4' energy: -52.510 flat angles C4'-P-C4' energy: -66.373 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -59.057 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: 9, replica: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -788.279103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.279103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.955523 (E_RNA) where: Base-Base interactions energy: -546.154 where: short stacking energy: -233.546 Base-Backbone interact. energy: 1.093 local terms energy: -243.894916 where: bonds (distance) C4'-P energy: -45.171 bonds (distance) P-C4' energy: -54.227 flat angles C4'-P-C4' energy: -49.877 flat angles P-C4'-P energy: -38.161 tors. eta vs tors. theta energy: -56.460 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -719.756320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.756320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.701311 (E_RNA) where: Base-Base interactions energy: -479.602 where: short stacking energy: -192.028 Base-Backbone interact. energy: 3.963 local terms energy: -254.061751 where: bonds (distance) C4'-P energy: -58.704 bonds (distance) P-C4' energy: -51.466 flat angles C4'-P-C4' energy: -54.787 flat angles P-C4'-P energy: -39.962 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 9.945 (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: 317 Temperature: 0.900000 Total energy: -1163.340251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.340251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.779120 (E_RNA) where: Base-Base interactions energy: -803.520 where: short stacking energy: -351.359 Base-Backbone interact. energy: -1.857 local terms energy: -364.401848 where: bonds (distance) C4'-P energy: -51.022 bonds (distance) P-C4' energy: -71.003 flat angles C4'-P-C4' energy: -78.065 flat angles P-C4'-P energy: -58.262 tors. eta vs tors. theta energy: -106.050 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: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1123.405112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.405112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.361787 (E_RNA) where: Base-Base interactions energy: -774.292 where: short stacking energy: -318.777 Base-Backbone interact. energy: -0.593 local terms energy: -354.477381 where: bonds (distance) C4'-P energy: -67.554 bonds (distance) P-C4' energy: -68.589 flat angles C4'-P-C4' energy: -69.792 flat angles P-C4'-P energy: -48.728 tors. eta vs tors. theta energy: -99.814 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: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1065.067663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.067663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.049685 (E_RNA) where: Base-Base interactions energy: -738.129 where: short stacking energy: -325.209 Base-Backbone interact. energy: -0.205 local terms energy: -333.715301 where: bonds (distance) C4'-P energy: -55.910 bonds (distance) P-C4' energy: -54.064 flat angles C4'-P-C4' energy: -70.941 flat angles P-C4'-P energy: -50.813 tors. eta vs tors. theta energy: -101.988 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: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1034.418931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.418931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.078330 (E_RNA) where: Base-Base interactions energy: -717.526 where: short stacking energy: -269.603 Base-Backbone interact. energy: 2.017 local terms energy: -320.569529 where: bonds (distance) C4'-P energy: -57.482 bonds (distance) P-C4' energy: -67.840 flat angles C4'-P-C4' energy: -68.529 flat angles P-C4'-P energy: -50.189 tors. eta vs tors. theta energy: -76.529 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: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -993.886969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.886969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.420391 (E_RNA) where: Base-Base interactions energy: -683.257 where: short stacking energy: -301.980 Base-Backbone interact. energy: -0.193 local terms energy: -315.970075 where: bonds (distance) C4'-P energy: -54.985 bonds (distance) P-C4' energy: -48.528 flat angles C4'-P-C4' energy: -67.966 flat angles P-C4'-P energy: -51.154 tors. eta vs tors. theta energy: -93.338 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: 6, replica: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -917.003835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.003835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.108115 (E_RNA) where: Base-Base interactions energy: -631.680 where: short stacking energy: -273.720 Base-Backbone interact. energy: 0.309 local terms energy: -287.737030 where: bonds (distance) C4'-P energy: -49.212 bonds (distance) P-C4' energy: -56.402 flat angles C4'-P-C4' energy: -60.083 flat angles P-C4'-P energy: -41.727 tors. eta vs tors. theta energy: -80.313 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: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -836.134612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.134612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.626698 (E_RNA) where: Base-Base interactions energy: -578.132 where: short stacking energy: -242.071 Base-Backbone interact. energy: -0.380 local terms energy: -262.114081 where: bonds (distance) C4'-P energy: -52.931 bonds (distance) P-C4' energy: -55.358 flat angles C4'-P-C4' energy: -58.629 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -64.964 Dist. restrs. and SS energy: 4.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -837.559812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.559812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.059383 (E_RNA) where: Base-Base interactions energy: -569.868 where: short stacking energy: -227.800 Base-Backbone interact. energy: -1.091 local terms energy: -268.100471 where: bonds (distance) C4'-P energy: -49.311 bonds (distance) P-C4' energy: -57.944 flat angles C4'-P-C4' energy: -56.908 flat angles P-C4'-P energy: -41.634 tors. eta vs tors. theta energy: -62.304 Dist. restrs. and SS energy: 1.500 (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: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -770.997295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.997295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.803700 (E_RNA) where: Base-Base interactions energy: -498.750 where: short stacking energy: -213.292 Base-Backbone interact. energy: 1.083 local terms energy: -274.136868 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -65.172 flat angles C4'-P-C4' energy: -61.920 flat angles P-C4'-P energy: -41.979 tors. eta vs tors. theta energy: -62.331 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -726.420355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.420355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.630220 (E_RNA) where: Base-Base interactions energy: -494.705 where: short stacking energy: -201.866 Base-Backbone interact. energy: -1.489 local terms energy: -235.435597 where: bonds (distance) C4'-P energy: -53.188 bonds (distance) P-C4' energy: -58.757 flat angles C4'-P-C4' energy: -45.859 flat angles P-C4'-P energy: -42.777 tors. eta vs tors. theta energy: -34.853 Dist. restrs. and SS energy: 5.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1158.320079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.320079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.234726 (E_RNA) where: Base-Base interactions energy: -792.836 where: short stacking energy: -352.994 Base-Backbone interact. energy: -1.799 local terms energy: -370.599047 where: bonds (distance) C4'-P energy: -61.648 bonds (distance) P-C4' energy: -70.131 flat angles C4'-P-C4' energy: -73.047 flat angles P-C4'-P energy: -59.990 tors. eta vs tors. theta energy: -105.783 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: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1148.246352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.246352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.812837 (E_RNA) where: Base-Base interactions energy: -794.784 where: short stacking energy: -331.894 Base-Backbone interact. energy: 0.000 local terms energy: -359.029160 where: bonds (distance) C4'-P energy: -62.558 bonds (distance) P-C4' energy: -61.176 flat angles C4'-P-C4' energy: -76.482 flat angles P-C4'-P energy: -57.553 tors. eta vs tors. theta energy: -101.260 Dist. restrs. and SS energy: 5.566 (S_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: 318 Temperature: 1.000000 Total energy: -1087.296962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.296962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.403075 (E_RNA) where: Base-Base interactions energy: -750.975 where: short stacking energy: -324.802 Base-Backbone interact. energy: -1.407 local terms energy: -342.021463 where: bonds (distance) C4'-P energy: -62.899 bonds (distance) P-C4' energy: -61.953 flat angles C4'-P-C4' energy: -73.162 flat angles P-C4'-P energy: -46.056 tors. eta vs tors. theta energy: -97.953 Dist. restrs. and SS energy: 7.106 (S_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: 318 Temperature: 1.050000 Total energy: -1036.878695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.878695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.995518 (E_RNA) where: Base-Base interactions energy: -711.038 where: short stacking energy: -293.281 Base-Backbone interact. energy: -0.277 local terms energy: -326.681145 where: bonds (distance) C4'-P energy: -54.610 bonds (distance) P-C4' energy: -67.254 flat angles C4'-P-C4' energy: -62.716 flat angles P-C4'-P energy: -51.616 tors. eta vs tors. theta energy: -90.486 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: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -976.392716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.392716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.693718 (E_RNA) where: Base-Base interactions energy: -671.922 where: short stacking energy: -297.787 Base-Backbone interact. energy: -1.176 local terms energy: -309.595687 where: bonds (distance) C4'-P energy: -51.220 bonds (distance) P-C4' energy: -59.886 flat angles C4'-P-C4' energy: -65.840 flat angles P-C4'-P energy: -47.824 tors. eta vs tors. theta energy: -84.825 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: 6, replica: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -911.671683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.671683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.115604 (E_RNA) where: Base-Base interactions energy: -627.829 where: short stacking energy: -266.944 Base-Backbone interact. energy: -1.269 local terms energy: -284.017429 where: bonds (distance) C4'-P energy: -61.176 bonds (distance) P-C4' energy: -57.556 flat angles C4'-P-C4' energy: -57.153 flat angles P-C4'-P energy: -44.750 tors. eta vs tors. theta energy: -63.383 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: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -847.771380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.771380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.209092 (E_RNA) where: Base-Base interactions energy: -549.574 where: short stacking energy: -233.271 Base-Backbone interact. energy: 1.547 local terms energy: -302.181806 where: bonds (distance) C4'-P energy: -62.048 bonds (distance) P-C4' energy: -69.064 flat angles C4'-P-C4' energy: -68.798 flat angles P-C4'-P energy: -33.336 tors. eta vs tors. theta energy: -68.935 Dist. restrs. and SS energy: 2.438 (S_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: 318 Temperature: 1.250000 Total energy: -773.577421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.577421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.448745 (E_RNA) where: Base-Base interactions energy: -508.167 where: short stacking energy: -217.071 Base-Backbone interact. energy: -1.388 local terms energy: -267.893263 where: bonds (distance) C4'-P energy: -57.518 bonds (distance) P-C4' energy: -58.625 flat angles C4'-P-C4' energy: -54.339 flat angles P-C4'-P energy: -42.926 tors. eta vs tors. theta energy: -54.486 Dist. restrs. and SS energy: 3.871 (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: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -765.544547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.544547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.862220 (E_RNA) where: Base-Base interactions energy: -522.682 where: short stacking energy: -218.671 Base-Backbone interact. energy: -0.199 local terms energy: -244.981433 where: bonds (distance) C4'-P energy: -52.270 bonds (distance) P-C4' energy: -53.786 flat angles C4'-P-C4' energy: -61.393 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -53.403 Dist. restrs. and SS energy: 2.318 (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: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -762.798687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.798687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.792450 (E_RNA) where: Base-Base interactions energy: -535.854 where: short stacking energy: -241.039 Base-Backbone interact. energy: 1.763 local terms energy: -234.701451 where: bonds (distance) C4'-P energy: -47.371 bonds (distance) P-C4' energy: -49.454 flat angles C4'-P-C4' energy: -52.199 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -59.026 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: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1163.357622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.357622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.486509 (E_RNA) where: Base-Base interactions energy: -798.070 where: short stacking energy: -343.544 Base-Backbone interact. energy: -0.037 local terms energy: -371.379320 where: bonds (distance) C4'-P energy: -69.698 bonds (distance) P-C4' energy: -64.098 flat angles C4'-P-C4' energy: -76.872 flat angles P-C4'-P energy: -49.882 tors. eta vs tors. theta energy: -110.829 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: 2, replica: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1135.389695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.389695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.789578 (E_RNA) where: Base-Base interactions energy: -775.057 where: short stacking energy: -330.299 Base-Backbone interact. energy: -1.648 local terms energy: -364.085202 where: bonds (distance) C4'-P energy: -66.877 bonds (distance) P-C4' energy: -72.846 flat angles C4'-P-C4' energy: -68.848 flat angles P-C4'-P energy: -52.329 tors. eta vs tors. theta energy: -103.185 Dist. restrs. and SS energy: 5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1079.936568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.936568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.798733 (E_RNA) where: Base-Base interactions energy: -743.885 where: short stacking energy: -305.758 Base-Backbone interact. energy: 0.098 local terms energy: -341.012164 where: bonds (distance) C4'-P energy: -64.508 bonds (distance) P-C4' energy: -63.222 flat angles C4'-P-C4' energy: -71.659 flat angles P-C4'-P energy: -51.702 tors. eta vs tors. theta energy: -89.921 Dist. restrs. and SS energy: 4.862 (S_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: 319 Temperature: 1.050000 Total energy: -989.927469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.927469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.101179 (E_RNA) where: Base-Base interactions energy: -679.412 where: short stacking energy: -284.458 Base-Backbone interact. energy: -0.412 local terms energy: -311.277303 where: bonds (distance) C4'-P energy: -58.936 bonds (distance) P-C4' energy: -65.968 flat angles C4'-P-C4' energy: -68.903 flat angles P-C4'-P energy: -38.846 tors. eta vs tors. theta energy: -78.624 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: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -945.823082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.823082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.989770 (E_RNA) where: Base-Base interactions energy: -648.558 where: short stacking energy: -278.120 Base-Backbone interact. energy: 4.331 local terms energy: -306.762576 where: bonds (distance) C4'-P energy: -59.543 bonds (distance) P-C4' energy: -54.125 flat angles C4'-P-C4' energy: -64.449 flat angles P-C4'-P energy: -44.620 tors. eta vs tors. theta energy: -84.025 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: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -901.642502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.642502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.421034 (E_RNA) where: Base-Base interactions energy: -615.979 where: short stacking energy: -268.342 Base-Backbone interact. energy: -0.773 local terms energy: -286.669449 where: bonds (distance) C4'-P energy: -57.832 bonds (distance) P-C4' energy: -53.240 flat angles C4'-P-C4' energy: -62.756 flat angles P-C4'-P energy: -44.110 tors. eta vs tors. theta energy: -68.731 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: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -840.822029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.822029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.116917 (E_RNA) where: Base-Base interactions energy: -565.117 where: short stacking energy: -236.446 Base-Backbone interact. energy: -0.913 local terms energy: -279.087617 where: bonds (distance) C4'-P energy: -57.430 bonds (distance) P-C4' energy: -58.620 flat angles C4'-P-C4' energy: -58.504 flat angles P-C4'-P energy: -36.282 tors. eta vs tors. theta energy: -68.252 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: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -784.923468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.923468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.796566 (E_RNA) where: Base-Base interactions energy: -534.217 where: short stacking energy: -225.042 Base-Backbone interact. energy: 0.700 local terms energy: -254.279756 where: bonds (distance) C4'-P energy: -55.257 bonds (distance) P-C4' energy: -51.362 flat angles C4'-P-C4' energy: -58.401 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -55.964 Dist. restrs. and SS energy: 2.873 (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: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -830.354507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.354507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.377068 (E_RNA) where: Base-Base interactions energy: -566.833 where: short stacking energy: -254.172 Base-Backbone interact. energy: -0.495 local terms energy: -269.049742 where: bonds (distance) C4'-P energy: -48.054 bonds (distance) P-C4' energy: -54.961 flat angles C4'-P-C4' energy: -56.424 flat angles P-C4'-P energy: -37.301 tors. eta vs tors. theta energy: -72.310 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: 10, replica: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -733.685165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.685165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.212933 (E_RNA) where: Base-Base interactions energy: -518.690 where: short stacking energy: -221.740 Base-Backbone interact. energy: -0.016 local terms energy: -221.506692 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -65.204 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -50.541 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: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1193.341949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.341949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.099079 (E_RNA) where: Base-Base interactions energy: -847.951 where: short stacking energy: -362.660 Base-Backbone interact. energy: 1.511 local terms energy: -352.658182 where: bonds (distance) C4'-P energy: -62.462 bonds (distance) P-C4' energy: -55.442 flat angles C4'-P-C4' energy: -77.800 flat angles P-C4'-P energy: -52.979 tors. eta vs tors. theta energy: -103.974 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: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1147.499803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.499803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.712992 (E_RNA) where: Base-Base interactions energy: -792.766 where: short stacking energy: -341.248 Base-Backbone interact. energy: -0.280 local terms energy: -360.667067 where: bonds (distance) C4'-P energy: -59.635 bonds (distance) P-C4' energy: -68.983 flat angles C4'-P-C4' energy: -78.885 flat angles P-C4'-P energy: -51.961 tors. eta vs tors. theta energy: -101.203 Dist. restrs. and SS energy: 6.213 (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: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1040.978520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.978520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.727065 (E_RNA) where: Base-Base interactions energy: -713.176 where: short stacking energy: -285.300 Base-Backbone interact. energy: -0.972 local terms energy: -328.579254 where: bonds (distance) C4'-P energy: -62.072 bonds (distance) P-C4' energy: -67.134 flat angles C4'-P-C4' energy: -68.519 flat angles P-C4'-P energy: -49.297 tors. eta vs tors. theta energy: -81.558 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: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1075.759097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.759097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.013484 (E_RNA) where: Base-Base interactions energy: -758.262 where: short stacking energy: -329.274 Base-Backbone interact. energy: -0.448 local terms energy: -323.303943 where: bonds (distance) C4'-P energy: -59.220 bonds (distance) P-C4' energy: -58.471 flat angles C4'-P-C4' energy: -69.991 flat angles P-C4'-P energy: -47.728 tors. eta vs tors. theta energy: -87.895 Dist. restrs. and SS energy: 6.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -945.315775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.315775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.734378 (E_RNA) where: Base-Base interactions energy: -633.283 where: short stacking energy: -275.488 Base-Backbone interact. energy: -0.034 local terms energy: -316.416849 where: bonds (distance) C4'-P energy: -59.199 bonds (distance) P-C4' energy: -62.305 flat angles C4'-P-C4' energy: -63.622 flat angles P-C4'-P energy: -42.699 tors. eta vs tors. theta energy: -88.592 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: 6, replica: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -903.525102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.525102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.814876 (E_RNA) where: Base-Base interactions energy: -631.456 where: short stacking energy: -263.817 Base-Backbone interact. energy: -0.429 local terms energy: -272.930351 where: bonds (distance) C4'-P energy: -61.747 bonds (distance) P-C4' energy: -42.749 flat angles C4'-P-C4' energy: -56.056 flat angles P-C4'-P energy: -43.683 tors. eta vs tors. theta energy: -68.696 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -845.109564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.109564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.271560 (E_RNA) where: Base-Base interactions energy: -576.480 where: short stacking energy: -237.343 Base-Backbone interact. energy: 2.217 local terms energy: -273.008846 where: bonds (distance) C4'-P energy: -60.414 bonds (distance) P-C4' energy: -46.128 flat angles C4'-P-C4' energy: -59.960 flat angles P-C4'-P energy: -40.571 tors. eta vs tors. theta energy: -65.936 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: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -817.974130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.974130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.148926 (E_RNA) where: Base-Base interactions energy: -556.761 where: short stacking energy: -240.056 Base-Backbone interact. energy: -0.310 local terms energy: -262.078623 where: bonds (distance) C4'-P energy: -50.481 bonds (distance) P-C4' energy: -41.129 flat angles C4'-P-C4' energy: -68.559 flat angles P-C4'-P energy: -42.305 tors. eta vs tors. theta energy: -59.606 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: 9, replica: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -734.860910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.860910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.062778 (E_RNA) where: Base-Base interactions energy: -484.919 where: short stacking energy: -212.278 Base-Backbone interact. energy: -1.099 local terms energy: -257.044326 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -57.860 flat angles C4'-P-C4' energy: -60.850 flat angles P-C4'-P energy: -42.431 tors. eta vs tors. theta energy: -55.826 Dist. restrs. and SS energy: 8.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -749.606180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.606180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.391184 (E_RNA) where: Base-Base interactions energy: -525.299 where: short stacking energy: -221.160 Base-Backbone interact. energy: -0.907 local terms energy: -226.185672 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -42.659 flat angles C4'-P-C4' energy: -55.051 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -52.446 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1195.337829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.337829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.110203 (E_RNA) where: Base-Base interactions energy: -827.317 where: short stacking energy: -337.166 Base-Backbone interact. energy: -2.297 local terms energy: -372.495808 where: bonds (distance) C4'-P energy: -61.598 bonds (distance) P-C4' energy: -69.784 flat angles C4'-P-C4' energy: -80.913 flat angles P-C4'-P energy: -55.646 tors. eta vs tors. theta energy: -104.554 Dist. restrs. and SS energy: 6.772 (S_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: 321 Temperature: 0.950000 Total energy: -1125.862000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.862000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.486208 (E_RNA) where: Base-Base interactions energy: -777.900 where: short stacking energy: -343.470 Base-Backbone interact. energy: -0.854 local terms energy: -353.731948 where: bonds (distance) C4'-P energy: -59.516 bonds (distance) P-C4' energy: -62.503 flat angles C4'-P-C4' energy: -74.638 flat angles P-C4'-P energy: -48.590 tors. eta vs tors. theta energy: -108.485 Dist. restrs. and SS energy: 6.624 (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: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1015.852497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.852497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.607132 (E_RNA) where: Base-Base interactions energy: -700.636 where: short stacking energy: -300.725 Base-Backbone interact. energy: 0.719 local terms energy: -317.689966 where: bonds (distance) C4'-P energy: -56.597 bonds (distance) P-C4' energy: -56.231 flat angles C4'-P-C4' energy: -65.011 flat angles P-C4'-P energy: -56.233 tors. eta vs tors. theta energy: -83.618 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: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1051.752696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.752696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.393006 (E_RNA) where: Base-Base interactions energy: -739.366 where: short stacking energy: -303.056 Base-Backbone interact. energy: -0.745 local terms energy: -318.281999 where: bonds (distance) C4'-P energy: -54.237 bonds (distance) P-C4' energy: -50.371 flat angles C4'-P-C4' energy: -72.350 flat angles P-C4'-P energy: -47.828 tors. eta vs tors. theta energy: -93.495 Dist. restrs. and SS energy: 6.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -947.571725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.571725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.478167 (E_RNA) where: Base-Base interactions energy: -637.391 where: short stacking energy: -282.525 Base-Backbone interact. energy: -0.996 local terms energy: -314.091775 where: bonds (distance) C4'-P energy: -56.877 bonds (distance) P-C4' energy: -59.650 flat angles C4'-P-C4' energy: -71.434 flat angles P-C4'-P energy: -45.119 tors. eta vs tors. theta energy: -81.012 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: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -916.562551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.562551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.697322 (E_RNA) where: Base-Base interactions energy: -625.730 where: short stacking energy: -276.134 Base-Backbone interact. energy: -0.497 local terms energy: -292.470141 where: bonds (distance) C4'-P energy: -47.395 bonds (distance) P-C4' energy: -50.925 flat angles C4'-P-C4' energy: -64.807 flat angles P-C4'-P energy: -48.201 tors. eta vs tors. theta energy: -81.143 Dist. restrs. and SS energy: 2.135 (S_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: 321 Temperature: 1.200000 Total energy: -861.078194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.078194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.068481 (E_RNA) where: Base-Base interactions energy: -597.510 where: short stacking energy: -241.021 Base-Backbone interact. energy: -1.493 local terms energy: -264.065485 where: bonds (distance) C4'-P energy: -54.056 bonds (distance) P-C4' energy: -58.508 flat angles C4'-P-C4' energy: -56.990 flat angles P-C4'-P energy: -43.202 tors. eta vs tors. theta energy: -51.310 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: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -838.574377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.574377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.485810 (E_RNA) where: Base-Base interactions energy: -576.281 where: short stacking energy: -244.035 Base-Backbone interact. energy: 0.204 local terms energy: -264.408350 where: bonds (distance) C4'-P energy: -53.780 bonds (distance) P-C4' energy: -53.144 flat angles C4'-P-C4' energy: -60.820 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -63.759 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: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -775.162507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.162507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.097144 (E_RNA) where: Base-Base interactions energy: -512.691 where: short stacking energy: -226.719 Base-Backbone interact. energy: -0.225 local terms energy: -266.180898 where: bonds (distance) C4'-P energy: -59.121 bonds (distance) P-C4' energy: -53.827 flat angles C4'-P-C4' energy: -60.651 flat angles P-C4'-P energy: -38.489 tors. eta vs tors. theta energy: -54.092 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -727.858245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.858245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.147409 (E_RNA) where: Base-Base interactions energy: -486.612 where: short stacking energy: -203.578 Base-Backbone interact. energy: -1.605 local terms energy: -246.930605 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -62.350 flat angles C4'-P-C4' energy: -56.403 flat angles P-C4'-P energy: -30.661 tors. eta vs tors. theta energy: -56.745 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: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1155.665257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.665257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.504538 (E_RNA) where: Base-Base interactions energy: -798.715 where: short stacking energy: -338.421 Base-Backbone interact. energy: -0.402 local terms energy: -363.387367 where: bonds (distance) C4'-P energy: -57.511 bonds (distance) P-C4' energy: -66.384 flat angles C4'-P-C4' energy: -75.932 flat angles P-C4'-P energy: -53.912 tors. eta vs tors. theta energy: -109.648 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: 2, replica: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1139.270056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.270056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.175757 (E_RNA) where: Base-Base interactions energy: -779.029 where: short stacking energy: -350.962 Base-Backbone interact. energy: -0.561 local terms energy: -366.585763 where: bonds (distance) C4'-P energy: -68.469 bonds (distance) P-C4' energy: -66.152 flat angles C4'-P-C4' energy: -75.519 flat angles P-C4'-P energy: -57.934 tors. eta vs tors. theta energy: -98.511 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: 7 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1021.302356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.302356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.509719 (E_RNA) where: Base-Base interactions energy: -695.502 where: short stacking energy: -283.040 Base-Backbone interact. energy: 0.275 local terms energy: -328.282003 where: bonds (distance) C4'-P energy: -63.810 bonds (distance) P-C4' energy: -55.212 flat angles C4'-P-C4' energy: -74.869 flat angles P-C4'-P energy: -56.068 tors. eta vs tors. theta energy: -78.323 Dist. restrs. and SS energy: 2.207 (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: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1037.326310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.326310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.083871 (E_RNA) where: Base-Base interactions energy: -701.096 where: short stacking energy: -296.312 Base-Backbone interact. energy: -1.232 local terms energy: -341.755497 where: bonds (distance) C4'-P energy: -67.923 bonds (distance) P-C4' energy: -62.045 flat angles C4'-P-C4' energy: -71.996 flat angles P-C4'-P energy: -48.861 tors. eta vs tors. theta energy: -90.930 Dist. restrs. and SS energy: 6.758 (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: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -952.008589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.008589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.919009 (E_RNA) where: Base-Base interactions energy: -656.790 where: short stacking energy: -263.959 Base-Backbone interact. energy: 0.846 local terms energy: -301.974525 where: bonds (distance) C4'-P energy: -50.245 bonds (distance) P-C4' energy: -62.306 flat angles C4'-P-C4' energy: -72.537 flat angles P-C4'-P energy: -43.835 tors. eta vs tors. theta energy: -73.053 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: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -923.364812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.364812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.892239 (E_RNA) where: Base-Base interactions energy: -639.718 where: short stacking energy: -273.508 Base-Backbone interact. energy: -0.726 local terms energy: -284.447490 where: bonds (distance) C4'-P energy: -48.858 bonds (distance) P-C4' energy: -56.643 flat angles C4'-P-C4' energy: -63.251 flat angles P-C4'-P energy: -38.566 tors. eta vs tors. theta energy: -77.129 Dist. restrs. and SS energy: 1.527 (S_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: 322 Temperature: 1.200000 Total energy: -833.824541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.824541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.272097 (E_RNA) where: Base-Base interactions energy: -571.043 where: short stacking energy: -227.747 Base-Backbone interact. energy: -0.192 local terms energy: -263.036893 where: bonds (distance) C4'-P energy: -56.811 bonds (distance) P-C4' energy: -53.901 flat angles C4'-P-C4' energy: -54.566 flat angles P-C4'-P energy: -45.376 tors. eta vs tors. theta energy: -52.384 Dist. restrs. and SS energy: 0.448 (S_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: 322 Temperature: 1.250000 Total energy: -838.651580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.651580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.361512 (E_RNA) where: Base-Base interactions energy: -583.698 where: short stacking energy: -238.819 Base-Backbone interact. energy: -0.888 local terms energy: -263.775924 where: bonds (distance) C4'-P energy: -49.505 bonds (distance) P-C4' energy: -50.276 flat angles C4'-P-C4' energy: -63.676 flat angles P-C4'-P energy: -40.786 tors. eta vs tors. theta energy: -59.533 Dist. restrs. and SS energy: 9.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -733.541704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.541704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.700331 (E_RNA) where: Base-Base interactions energy: -502.641 where: short stacking energy: -197.863 Base-Backbone interact. energy: -1.703 local terms energy: -230.355885 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -57.067 flat angles C4'-P-C4' energy: -56.344 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -43.303 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: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -730.369746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.369746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.814591 (E_RNA) where: Base-Base interactions energy: -470.994 where: short stacking energy: -192.225 Base-Backbone interact. energy: -1.788 local terms energy: -260.032770 where: bonds (distance) C4'-P energy: -55.228 bonds (distance) P-C4' energy: -57.690 flat angles C4'-P-C4' energy: -64.723 flat angles P-C4'-P energy: -40.790 tors. eta vs tors. theta energy: -41.602 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1158.814887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.814887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.543069 (E_RNA) where: Base-Base interactions energy: -789.698 where: short stacking energy: -348.441 Base-Backbone interact. energy: -0.483 local terms energy: -375.361220 where: bonds (distance) C4'-P energy: -69.806 bonds (distance) P-C4' energy: -71.794 flat angles C4'-P-C4' energy: -69.490 flat angles P-C4'-P energy: -57.003 tors. eta vs tors. theta energy: -107.269 Dist. restrs. and SS energy: 6.728 (S_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: 323 Temperature: 0.950000 Total energy: -1140.066509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.066509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.835231 (E_RNA) where: Base-Base interactions energy: -779.284 where: short stacking energy: -340.935 Base-Backbone interact. energy: 1.966 local terms energy: -368.517260 where: bonds (distance) C4'-P energy: -69.138 bonds (distance) P-C4' energy: -62.746 flat angles C4'-P-C4' energy: -73.784 flat angles P-C4'-P energy: -53.268 tors. eta vs tors. theta energy: -109.581 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: 3, replica: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1018.627253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.627253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.224953 (E_RNA) where: Base-Base interactions energy: -712.129 where: short stacking energy: -296.852 Base-Backbone interact. energy: -0.916 local terms energy: -307.180130 where: bonds (distance) C4'-P energy: -50.595 bonds (distance) P-C4' energy: -54.625 flat angles C4'-P-C4' energy: -70.569 flat angles P-C4'-P energy: -45.285 tors. eta vs tors. theta energy: -86.106 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: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1060.440370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.440370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.289041 (E_RNA) where: Base-Base interactions energy: -743.183 where: short stacking energy: -305.760 Base-Backbone interact. energy: -1.672 local terms energy: -322.434745 where: bonds (distance) C4'-P energy: -54.329 bonds (distance) P-C4' energy: -60.808 flat angles C4'-P-C4' energy: -70.771 flat angles P-C4'-P energy: -40.605 tors. eta vs tors. theta energy: -95.921 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: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -955.451092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.451092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.160549 (E_RNA) where: Base-Base interactions energy: -667.548 where: short stacking energy: -268.786 Base-Backbone interact. energy: -0.549 local terms energy: -294.063927 where: bonds (distance) C4'-P energy: -65.757 bonds (distance) P-C4' energy: -58.186 flat angles C4'-P-C4' energy: -61.880 flat angles P-C4'-P energy: -41.125 tors. eta vs tors. theta energy: -67.116 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: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -878.578868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.578868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.329841 (E_RNA) where: Base-Base interactions energy: -619.159 where: short stacking energy: -258.316 Base-Backbone interact. energy: -1.262 local terms energy: -258.908627 where: bonds (distance) C4'-P energy: -45.195 bonds (distance) P-C4' energy: -52.221 flat angles C4'-P-C4' energy: -65.232 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -65.813 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: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -891.720740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.720740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.197981 (E_RNA) where: Base-Base interactions energy: -611.357 where: short stacking energy: -276.428 Base-Backbone interact. energy: -0.968 local terms energy: -281.873677 where: bonds (distance) C4'-P energy: -46.545 bonds (distance) P-C4' energy: -53.102 flat angles C4'-P-C4' energy: -69.507 flat angles P-C4'-P energy: -40.383 tors. eta vs tors. theta energy: -72.337 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: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -837.715345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.715345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.330254 (E_RNA) where: Base-Base interactions energy: -586.011 where: short stacking energy: -241.953 Base-Backbone interact. energy: -0.790 local terms energy: -258.529433 where: bonds (distance) C4'-P energy: -52.614 bonds (distance) P-C4' energy: -42.650 flat angles C4'-P-C4' energy: -57.815 flat angles P-C4'-P energy: -45.780 tors. eta vs tors. theta energy: -59.671 Dist. restrs. and SS energy: 7.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -712.343197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.343197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.600763 (E_RNA) where: Base-Base interactions energy: -480.604 where: short stacking energy: -205.089 Base-Backbone interact. energy: 1.546 local terms energy: -236.542087 where: bonds (distance) C4'-P energy: -55.894 bonds (distance) P-C4' energy: -59.337 flat angles C4'-P-C4' energy: -47.034 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: 3.258 (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: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -688.935818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.935818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.546605 (E_RNA) where: Base-Base interactions energy: -463.194 where: short stacking energy: -183.004 Base-Backbone interact. energy: 1.634 local terms energy: -231.986137 where: bonds (distance) C4'-P energy: -58.053 bonds (distance) P-C4' energy: -63.929 flat angles C4'-P-C4' energy: -53.455 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -29.880 Dist. restrs. and SS energy: 4.611 (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: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1159.793119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.793119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.645170 (E_RNA) where: Base-Base interactions energy: -812.927 where: short stacking energy: -367.678 Base-Backbone interact. energy: 0.047 local terms energy: -351.764348 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -63.499 flat angles C4'-P-C4' energy: -74.004 flat angles P-C4'-P energy: -53.555 tors. eta vs tors. theta energy: -114.899 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: 2, replica: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1131.297487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.297487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.622672 (E_RNA) where: Base-Base interactions energy: -784.682 where: short stacking energy: -332.050 Base-Backbone interact. energy: -0.360 local terms energy: -352.581101 where: bonds (distance) C4'-P energy: -71.109 bonds (distance) P-C4' energy: -53.341 flat angles C4'-P-C4' energy: -70.521 flat angles P-C4'-P energy: -55.434 tors. eta vs tors. theta energy: -102.176 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: 3, replica: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1070.143926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.143926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.878861 (E_RNA) where: Base-Base interactions energy: -733.504 where: short stacking energy: -324.753 Base-Backbone interact. energy: -0.208 local terms energy: -343.166608 where: bonds (distance) C4'-P energy: -60.045 bonds (distance) P-C4' energy: -61.168 flat angles C4'-P-C4' energy: -72.252 flat angles P-C4'-P energy: -54.013 tors. eta vs tors. theta energy: -95.688 Dist. restrs. and SS energy: 6.735 (S_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: 324 Temperature: 1.050000 Total energy: -1009.931505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.931505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.751079 (E_RNA) where: Base-Base interactions energy: -696.112 where: short stacking energy: -293.141 Base-Backbone interact. energy: -0.701 local terms energy: -314.937906 where: bonds (distance) C4'-P energy: -51.859 bonds (distance) P-C4' energy: -58.386 flat angles C4'-P-C4' energy: -68.155 flat angles P-C4'-P energy: -46.240 tors. eta vs tors. theta energy: -90.297 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: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -954.489782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.489782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.506723 (E_RNA) where: Base-Base interactions energy: -634.487 where: short stacking energy: -267.997 Base-Backbone interact. energy: 0.428 local terms energy: -326.447036 where: bonds (distance) C4'-P energy: -60.263 bonds (distance) P-C4' energy: -53.941 flat angles C4'-P-C4' energy: -75.288 flat angles P-C4'-P energy: -51.794 tors. eta vs tors. theta energy: -85.161 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: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -876.709309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.709309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.670959 (E_RNA) where: Base-Base interactions energy: -604.333 where: short stacking energy: -262.500 Base-Backbone interact. energy: -0.625 local terms energy: -272.712556 where: bonds (distance) C4'-P energy: -57.691 bonds (distance) P-C4' energy: -52.120 flat angles C4'-P-C4' energy: -56.806 flat angles P-C4'-P energy: -44.067 tors. eta vs tors. theta energy: -62.029 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -866.148348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.148348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.224691 (E_RNA) where: Base-Base interactions energy: -595.371 where: short stacking energy: -252.747 Base-Backbone interact. energy: -1.548 local terms energy: -271.305035 where: bonds (distance) C4'-P energy: -54.305 bonds (distance) P-C4' energy: -58.919 flat angles C4'-P-C4' energy: -57.609 flat angles P-C4'-P energy: -38.659 tors. eta vs tors. theta energy: -61.813 Dist. restrs. and SS energy: 2.076 (S_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: 324 Temperature: 1.250000 Total energy: -860.338926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.338926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.613360 (E_RNA) where: Base-Base interactions energy: -587.560 where: short stacking energy: -259.906 Base-Backbone interact. energy: 0.356 local terms energy: -279.409172 where: bonds (distance) C4'-P energy: -46.336 bonds (distance) P-C4' energy: -62.689 flat angles C4'-P-C4' energy: -70.138 flat angles P-C4'-P energy: -33.691 tors. eta vs tors. theta energy: -66.555 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: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -716.236725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.236725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.401273 (E_RNA) where: Base-Base interactions energy: -487.837 where: short stacking energy: -201.861 Base-Backbone interact. energy: 2.970 local terms energy: -237.534589 where: bonds (distance) C4'-P energy: -44.063 bonds (distance) P-C4' energy: -54.750 flat angles C4'-P-C4' energy: -58.994 flat angles P-C4'-P energy: -35.571 tors. eta vs tors. theta energy: -44.158 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: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -715.014618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.014618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.557879 (E_RNA) where: Base-Base interactions energy: -484.388 where: short stacking energy: -197.867 Base-Backbone interact. energy: -2.091 local terms energy: -231.078945 where: bonds (distance) C4'-P energy: -47.901 bonds (distance) P-C4' energy: -46.251 flat angles C4'-P-C4' energy: -55.747 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -44.161 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: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1155.996822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.996822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.475840 (E_RNA) where: Base-Base interactions energy: -806.965 where: short stacking energy: -363.826 Base-Backbone interact. energy: -0.166 local terms energy: -355.344902 where: bonds (distance) C4'-P energy: -69.791 bonds (distance) P-C4' energy: -62.980 flat angles C4'-P-C4' energy: -61.064 flat angles P-C4'-P energy: -54.935 tors. eta vs tors. theta energy: -106.575 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: 2, replica: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1131.233172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.233172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.825970 (E_RNA) where: Base-Base interactions energy: -787.900 where: short stacking energy: -341.667 Base-Backbone interact. energy: -0.848 local terms energy: -348.078046 where: bonds (distance) C4'-P energy: -60.871 bonds (distance) P-C4' energy: -54.887 flat angles C4'-P-C4' energy: -76.614 flat angles P-C4'-P energy: -56.353 tors. eta vs tors. theta energy: -99.354 Dist. restrs. and SS energy: 5.593 (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: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1064.090845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.090845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.368353 (E_RNA) where: Base-Base interactions energy: -748.626 where: short stacking energy: -308.357 Base-Backbone interact. energy: -0.978 local terms energy: -320.764984 where: bonds (distance) C4'-P energy: -52.328 bonds (distance) P-C4' energy: -64.231 flat angles C4'-P-C4' energy: -72.996 flat angles P-C4'-P energy: -41.468 tors. eta vs tors. theta energy: -89.743 Dist. restrs. and SS energy: 6.278 (S_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: 325 Temperature: 1.050000 Total energy: -1029.776018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.776018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.728720 (E_RNA) where: Base-Base interactions energy: -710.713 where: short stacking energy: -290.692 Base-Backbone interact. energy: -1.706 local terms energy: -319.308992 where: bonds (distance) C4'-P energy: -55.062 bonds (distance) P-C4' energy: -58.551 flat angles C4'-P-C4' energy: -70.673 flat angles P-C4'-P energy: -45.840 tors. eta vs tors. theta energy: -89.183 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -983.816086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.816086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.573621 (E_RNA) where: Base-Base interactions energy: -685.342 where: short stacking energy: -284.920 Base-Backbone interact. energy: 0.112 local terms energy: -304.343613 where: bonds (distance) C4'-P energy: -49.638 bonds (distance) P-C4' energy: -61.232 flat angles C4'-P-C4' energy: -61.457 flat angles P-C4'-P energy: -50.332 tors. eta vs tors. theta energy: -81.685 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: 6, replica: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -878.357279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.357279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.857072 (E_RNA) where: Base-Base interactions energy: -586.762 where: short stacking energy: -246.752 Base-Backbone interact. energy: 2.843 local terms energy: -294.937575 where: bonds (distance) C4'-P energy: -61.303 bonds (distance) P-C4' energy: -59.231 flat angles C4'-P-C4' energy: -66.377 flat angles P-C4'-P energy: -45.830 tors. eta vs tors. theta energy: -62.197 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -838.873627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.873627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.142598 (E_RNA) where: Base-Base interactions energy: -579.972 where: short stacking energy: -238.171 Base-Backbone interact. energy: 0.633 local terms energy: -259.803320 where: bonds (distance) C4'-P energy: -54.417 bonds (distance) P-C4' energy: -53.565 flat angles C4'-P-C4' energy: -60.487 flat angles P-C4'-P energy: -39.414 tors. eta vs tors. theta energy: -51.920 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: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -857.762084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.762084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.835545 (E_RNA) where: Base-Base interactions energy: -571.044 where: short stacking energy: -257.341 Base-Backbone interact. energy: -0.721 local terms energy: -294.070150 where: bonds (distance) C4'-P energy: -67.101 bonds (distance) P-C4' energy: -51.518 flat angles C4'-P-C4' energy: -58.927 flat angles P-C4'-P energy: -41.042 tors. eta vs tors. theta energy: -75.482 Dist. restrs. and SS energy: 8.073 (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: 325 Temperature: 1.300000 Total energy: -728.195926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.195926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.316693 (E_RNA) where: Base-Base interactions energy: -493.951 where: short stacking energy: -194.850 Base-Backbone interact. energy: -0.968 local terms energy: -237.397313 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -58.822 flat angles C4'-P-C4' energy: -56.378 flat angles P-C4'-P energy: -47.318 tors. eta vs tors. theta energy: -35.691 Dist. restrs. and SS energy: 4.121 (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: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -753.757529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.757529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.374122 (E_RNA) where: Base-Base interactions energy: -539.342 where: short stacking energy: -215.990 Base-Backbone interact. energy: -1.021 local terms energy: -218.010351 where: bonds (distance) C4'-P energy: -51.453 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -51.001 flat angles P-C4'-P energy: -40.034 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 4.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1176.183158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.183158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.716052 (E_RNA) where: Base-Base interactions energy: -818.165 where: short stacking energy: -346.526 Base-Backbone interact. energy: -0.105 local terms energy: -362.445450 where: bonds (distance) C4'-P energy: -60.001 bonds (distance) P-C4' energy: -70.698 flat angles C4'-P-C4' energy: -78.060 flat angles P-C4'-P energy: -53.282 tors. eta vs tors. theta energy: -100.404 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1141.454725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.454725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.437756 (E_RNA) where: Base-Base interactions energy: -786.291 where: short stacking energy: -341.786 Base-Backbone interact. energy: -0.318 local terms energy: -361.827912 where: bonds (distance) C4'-P energy: -63.448 bonds (distance) P-C4' energy: -71.983 flat angles C4'-P-C4' energy: -73.172 flat angles P-C4'-P energy: -46.526 tors. eta vs tors. theta energy: -106.699 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: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1040.056988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.056988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.128518 (E_RNA) where: Base-Base interactions energy: -710.825 where: short stacking energy: -315.397 Base-Backbone interact. energy: 0.364 local terms energy: -336.666660 where: bonds (distance) C4'-P energy: -55.428 bonds (distance) P-C4' energy: -67.210 flat angles C4'-P-C4' energy: -68.027 flat angles P-C4'-P energy: -46.051 tors. eta vs tors. theta energy: -99.951 Dist. restrs. and SS energy: 7.072 (S_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: 326 Temperature: 1.050000 Total energy: -1029.443210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.443210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.197769 (E_RNA) where: Base-Base interactions energy: -711.392 where: short stacking energy: -290.260 Base-Backbone interact. energy: -1.472 local terms energy: -318.333067 where: bonds (distance) C4'-P energy: -58.125 bonds (distance) P-C4' energy: -57.578 flat angles C4'-P-C4' energy: -71.646 flat angles P-C4'-P energy: -49.278 tors. eta vs tors. theta energy: -81.706 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: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -986.838925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.838925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.218968 (E_RNA) where: Base-Base interactions energy: -669.751 where: short stacking energy: -265.045 Base-Backbone interact. energy: -0.994 local terms energy: -322.473543 where: bonds (distance) C4'-P energy: -63.466 bonds (distance) P-C4' energy: -62.792 flat angles C4'-P-C4' energy: -65.197 flat angles P-C4'-P energy: -51.543 tors. eta vs tors. theta energy: -79.475 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: 6, replica: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -936.507413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.507413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.710306 (E_RNA) where: Base-Base interactions energy: -628.844 where: short stacking energy: -267.828 Base-Backbone interact. energy: 0.045 local terms energy: -307.911352 where: bonds (distance) C4'-P energy: -51.026 bonds (distance) P-C4' energy: -62.645 flat angles C4'-P-C4' energy: -68.976 flat angles P-C4'-P energy: -42.170 tors. eta vs tors. theta energy: -83.094 Dist. restrs. and SS energy: 0.203 (S_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: 326 Temperature: 1.200000 Total energy: -869.353807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.353807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.758653 (E_RNA) where: Base-Base interactions energy: -593.642 where: short stacking energy: -265.322 Base-Backbone interact. energy: -1.743 local terms energy: -282.373756 where: bonds (distance) C4'-P energy: -48.734 bonds (distance) P-C4' energy: -55.847 flat angles C4'-P-C4' energy: -65.660 flat angles P-C4'-P energy: -44.694 tors. eta vs tors. theta energy: -67.439 Dist. restrs. and SS energy: 8.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -824.037971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.037971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.862722 (E_RNA) where: Base-Base interactions energy: -558.914 where: short stacking energy: -234.246 Base-Backbone interact. energy: -0.668 local terms energy: -265.280581 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -55.869 flat angles C4'-P-C4' energy: -59.888 flat angles P-C4'-P energy: -44.186 tors. eta vs tors. theta energy: -63.613 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: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -810.942991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.942991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.183941 (E_RNA) where: Base-Base interactions energy: -556.155 where: short stacking energy: -223.685 Base-Backbone interact. energy: -0.849 local terms energy: -261.180152 where: bonds (distance) C4'-P energy: -49.664 bonds (distance) P-C4' energy: -52.844 flat angles C4'-P-C4' energy: -68.806 flat angles P-C4'-P energy: -33.592 tors. eta vs tors. theta energy: -56.274 Dist. restrs. and SS energy: 7.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -691.157588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.157588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.886590 (E_RNA) where: Base-Base interactions energy: -463.131 where: short stacking energy: -196.029 Base-Backbone interact. energy: -0.092 local terms energy: -231.664114 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -58.623 flat angles C4'-P-C4' energy: -53.569 flat angles P-C4'-P energy: -35.154 tors. eta vs tors. theta energy: -43.871 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: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1150.592932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.592932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.508810 (E_RNA) where: Base-Base interactions energy: -809.307 where: short stacking energy: -341.634 Base-Backbone interact. energy: 0.618 local terms energy: -347.819320 where: bonds (distance) C4'-P energy: -72.584 bonds (distance) P-C4' energy: -61.381 flat angles C4'-P-C4' energy: -65.267 flat angles P-C4'-P energy: -56.256 tors. eta vs tors. theta energy: -92.330 Dist. restrs. and SS energy: 5.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1133.422537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.422537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.610623 (E_RNA) where: Base-Base interactions energy: -765.777 where: short stacking energy: -337.232 Base-Backbone interact. energy: 0.558 local terms energy: -375.391303 where: bonds (distance) C4'-P energy: -71.205 bonds (distance) P-C4' energy: -69.392 flat angles C4'-P-C4' energy: -71.380 flat angles P-C4'-P energy: -53.342 tors. eta vs tors. theta energy: -110.073 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: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1041.269904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.269904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.739412 (E_RNA) where: Base-Base interactions energy: -722.749 where: short stacking energy: -319.184 Base-Backbone interact. energy: -0.911 local terms energy: -325.079617 where: bonds (distance) C4'-P energy: -62.744 bonds (distance) P-C4' energy: -62.591 flat angles C4'-P-C4' energy: -73.376 flat angles P-C4'-P energy: -40.170 tors. eta vs tors. theta energy: -86.199 Dist. restrs. and SS energy: 7.470 (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: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1007.127311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.127311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.522455 (E_RNA) where: Base-Base interactions energy: -688.069 where: short stacking energy: -282.980 Base-Backbone interact. energy: -0.954 local terms energy: -319.499181 where: bonds (distance) C4'-P energy: -59.523 bonds (distance) P-C4' energy: -68.538 flat angles C4'-P-C4' energy: -63.564 flat angles P-C4'-P energy: -45.206 tors. eta vs tors. theta energy: -82.668 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: 5, replica: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -943.314235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.314235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.353274 (E_RNA) where: Base-Base interactions energy: -662.473 where: short stacking energy: -282.535 Base-Backbone interact. energy: -0.837 local terms energy: -284.043518 where: bonds (distance) C4'-P energy: -64.231 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -65.118 flat angles P-C4'-P energy: -36.654 tors. eta vs tors. theta energy: -69.868 Dist. restrs. and SS energy: 4.039 (S_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: 327 Temperature: 1.150000 Total energy: -876.915949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.915949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.820353 (E_RNA) where: Base-Base interactions energy: -605.480 where: short stacking energy: -257.921 Base-Backbone interact. energy: -0.031 local terms energy: -279.308692 where: bonds (distance) C4'-P energy: -58.603 bonds (distance) P-C4' energy: -62.653 flat angles C4'-P-C4' energy: -55.012 flat angles P-C4'-P energy: -32.432 tors. eta vs tors. theta energy: -70.608 Dist. restrs. and SS energy: 7.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -891.443850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.443850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.601909 (E_RNA) where: Base-Base interactions energy: -624.316 where: short stacking energy: -267.900 Base-Backbone interact. energy: -1.514 local terms energy: -265.772195 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -59.613 flat angles P-C4'-P energy: -43.390 tors. eta vs tors. theta energy: -74.655 Dist. restrs. and SS energy: 0.158 (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: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -790.684286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.684286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.968556 (E_RNA) where: Base-Base interactions energy: -549.960 where: short stacking energy: -220.976 Base-Backbone interact. energy: -0.695 local terms energy: -242.314208 where: bonds (distance) C4'-P energy: -53.447 bonds (distance) P-C4' energy: -45.631 flat angles C4'-P-C4' energy: -53.725 flat angles P-C4'-P energy: -43.555 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -751.404368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.404368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.316257 (E_RNA) where: Base-Base interactions energy: -515.747 where: short stacking energy: -210.620 Base-Backbone interact. energy: 0.186 local terms energy: -243.755354 where: bonds (distance) C4'-P energy: -46.195 bonds (distance) P-C4' energy: -58.417 flat angles C4'-P-C4' energy: -57.451 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -54.420 Dist. restrs. and SS energy: 7.912 (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: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -711.297278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.297278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.665215 (E_RNA) where: Base-Base interactions energy: -502.004 where: short stacking energy: -222.703 Base-Backbone interact. energy: 0.358 local terms energy: -214.020031 where: bonds (distance) C4'-P energy: -44.800 bonds (distance) P-C4' energy: -56.028 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 4.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1151.197342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.197342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.571572 (E_RNA) where: Base-Base interactions energy: -794.383 where: short stacking energy: -333.442 Base-Backbone interact. energy: -0.323 local terms energy: -362.865554 where: bonds (distance) C4'-P energy: -66.596 bonds (distance) P-C4' energy: -67.226 flat angles C4'-P-C4' energy: -72.968 flat angles P-C4'-P energy: -57.065 tors. eta vs tors. theta energy: -99.010 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: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1148.985716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.985716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.464613 (E_RNA) where: Base-Base interactions energy: -790.190 where: short stacking energy: -349.409 Base-Backbone interact. energy: -0.345 local terms energy: -364.929733 where: bonds (distance) C4'-P energy: -64.949 bonds (distance) P-C4' energy: -65.205 flat angles C4'-P-C4' energy: -73.440 flat angles P-C4'-P energy: -51.714 tors. eta vs tors. theta energy: -109.621 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: 3, replica: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1050.663127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.663127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.494065 (E_RNA) where: Base-Base interactions energy: -725.906 where: short stacking energy: -327.670 Base-Backbone interact. energy: -0.552 local terms energy: -331.035819 where: bonds (distance) C4'-P energy: -59.617 bonds (distance) P-C4' energy: -68.646 flat angles C4'-P-C4' energy: -63.669 flat angles P-C4'-P energy: -49.407 tors. eta vs tors. theta energy: -89.696 Dist. restrs. and SS energy: 6.831 (S_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: 328 Temperature: 1.050000 Total energy: -996.436653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.436653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.876763 (E_RNA) where: Base-Base interactions energy: -702.232 where: short stacking energy: -294.880 Base-Backbone interact. energy: -1.241 local terms energy: -294.404577 where: bonds (distance) C4'-P energy: -51.866 bonds (distance) P-C4' energy: -54.192 flat angles C4'-P-C4' energy: -59.976 flat angles P-C4'-P energy: -42.413 tors. eta vs tors. theta energy: -85.959 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: 5, replica: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -958.005605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.005605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.681425 (E_RNA) where: Base-Base interactions energy: -657.019 where: short stacking energy: -287.199 Base-Backbone interact. energy: -0.091 local terms energy: -308.571921 where: bonds (distance) C4'-P energy: -58.404 bonds (distance) P-C4' energy: -54.482 flat angles C4'-P-C4' energy: -72.478 flat angles P-C4'-P energy: -44.470 tors. eta vs tors. theta energy: -78.739 Dist. restrs. and SS energy: 7.676 (S_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: 328 Temperature: 1.150000 Total energy: -912.626346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.626346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.938070 (E_RNA) where: Base-Base interactions energy: -624.153 where: short stacking energy: -261.510 Base-Backbone interact. energy: -1.506 local terms energy: -296.279231 where: bonds (distance) C4'-P energy: -63.159 bonds (distance) P-C4' energy: -59.060 flat angles C4'-P-C4' energy: -66.984 flat angles P-C4'-P energy: -41.542 tors. eta vs tors. theta energy: -65.534 Dist. restrs. and SS energy: 9.312 (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: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -897.731225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.731225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.041438 (E_RNA) where: Base-Base interactions energy: -616.933 where: short stacking energy: -264.554 Base-Backbone interact. energy: -1.164 local terms energy: -279.944551 where: bonds (distance) C4'-P energy: -47.322 bonds (distance) P-C4' energy: -57.248 flat angles C4'-P-C4' energy: -60.451 flat angles P-C4'-P energy: -42.317 tors. eta vs tors. theta energy: -72.607 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: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -789.444785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.444785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.543869 (E_RNA) where: Base-Base interactions energy: -537.155 where: short stacking energy: -218.827 Base-Backbone interact. energy: 0.071 local terms energy: -254.459909 where: bonds (distance) C4'-P energy: -46.273 bonds (distance) P-C4' energy: -48.879 flat angles C4'-P-C4' energy: -61.335 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -62.323 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: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -737.291032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.291032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.452330 (E_RNA) where: Base-Base interactions energy: -482.125 where: short stacking energy: -214.981 Base-Backbone interact. energy: 2.452 local terms energy: -263.779099 where: bonds (distance) C4'-P energy: -65.554 bonds (distance) P-C4' energy: -54.893 flat angles C4'-P-C4' energy: -47.077 flat angles P-C4'-P energy: -47.599 tors. eta vs tors. theta energy: -48.656 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: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -686.409091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.409091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.064449 (E_RNA) where: Base-Base interactions energy: -466.107 where: short stacking energy: -193.302 Base-Backbone interact. energy: -0.935 local terms energy: -224.022902 where: bonds (distance) C4'-P energy: -52.108 bonds (distance) P-C4' energy: -55.495 flat angles C4'-P-C4' energy: -49.315 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 4.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1152.386867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.386867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.251417 (E_RNA) where: Base-Base interactions energy: -821.649 where: short stacking energy: -347.577 Base-Backbone interact. energy: 0.455 local terms energy: -338.057752 where: bonds (distance) C4'-P energy: -59.226 bonds (distance) P-C4' energy: -52.028 flat angles C4'-P-C4' energy: -71.849 flat angles P-C4'-P energy: -54.238 tors. eta vs tors. theta energy: -100.717 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: 2, replica: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1144.523265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.523265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.821815 (E_RNA) where: Base-Base interactions energy: -794.079 where: short stacking energy: -332.056 Base-Backbone interact. energy: -0.685 local terms energy: -357.057929 where: bonds (distance) C4'-P energy: -62.512 bonds (distance) P-C4' energy: -61.675 flat angles C4'-P-C4' energy: -69.079 flat angles P-C4'-P energy: -55.316 tors. eta vs tors. theta energy: -108.476 Dist. restrs. and SS energy: 7.299 (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: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1055.479497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.479497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.432607 (E_RNA) where: Base-Base interactions energy: -731.161 where: short stacking energy: -316.063 Base-Backbone interact. energy: 2.249 local terms energy: -332.519936 where: bonds (distance) C4'-P energy: -47.029 bonds (distance) P-C4' energy: -72.141 flat angles C4'-P-C4' energy: -70.116 flat angles P-C4'-P energy: -51.404 tors. eta vs tors. theta energy: -91.830 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: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1019.669532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.669532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.587641 (E_RNA) where: Base-Base interactions energy: -703.332 where: short stacking energy: -305.821 Base-Backbone interact. energy: -0.548 local terms energy: -317.707483 where: bonds (distance) C4'-P energy: -53.338 bonds (distance) P-C4' energy: -61.483 flat angles C4'-P-C4' energy: -71.929 flat angles P-C4'-P energy: -50.898 tors. eta vs tors. theta energy: -80.060 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -947.896296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.896296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.554458 (E_RNA) where: Base-Base interactions energy: -646.263 where: short stacking energy: -288.931 Base-Backbone interact. energy: -2.053 local terms energy: -305.238027 where: bonds (distance) C4'-P energy: -54.638 bonds (distance) P-C4' energy: -65.002 flat angles C4'-P-C4' energy: -63.873 flat angles P-C4'-P energy: -40.839 tors. eta vs tors. theta energy: -80.886 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: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -919.101655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.101655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.623362 (E_RNA) where: Base-Base interactions energy: -624.809 where: short stacking energy: -259.229 Base-Backbone interact. energy: 1.606 local terms energy: -305.420322 where: bonds (distance) C4'-P energy: -55.573 bonds (distance) P-C4' energy: -57.725 flat angles C4'-P-C4' energy: -68.636 flat angles P-C4'-P energy: -45.019 tors. eta vs tors. theta energy: -78.466 Dist. restrs. and SS energy: 9.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -865.772985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.772985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.978924 (E_RNA) where: Base-Base interactions energy: -595.873 where: short stacking energy: -248.143 Base-Backbone interact. energy: 2.104 local terms energy: -272.209747 where: bonds (distance) C4'-P energy: -51.892 bonds (distance) P-C4' energy: -48.853 flat angles C4'-P-C4' energy: -56.572 flat angles P-C4'-P energy: -45.641 tors. eta vs tors. theta energy: -69.252 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: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -786.155020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.155020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.667966 (E_RNA) where: Base-Base interactions energy: -530.102 where: short stacking energy: -218.063 Base-Backbone interact. energy: -0.762 local terms energy: -264.804205 where: bonds (distance) C4'-P energy: -44.207 bonds (distance) P-C4' energy: -55.402 flat angles C4'-P-C4' energy: -59.471 flat angles P-C4'-P energy: -41.191 tors. eta vs tors. theta energy: -64.533 Dist. restrs. and SS energy: 9.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -794.326766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.326766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.160545 (E_RNA) where: Base-Base interactions energy: -536.381 where: short stacking energy: -227.071 Base-Backbone interact. energy: -2.644 local terms energy: -256.135744 where: bonds (distance) C4'-P energy: -47.126 bonds (distance) P-C4' energy: -49.414 flat angles C4'-P-C4' energy: -67.813 flat angles P-C4'-P energy: -41.284 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -710.287732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.287732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.190421 (E_RNA) where: Base-Base interactions energy: -499.300 where: short stacking energy: -216.286 Base-Backbone interact. energy: 2.068 local terms energy: -221.959045 where: bonds (distance) C4'-P energy: -47.809 bonds (distance) P-C4' energy: -48.501 flat angles C4'-P-C4' energy: -59.742 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -41.663 Dist. restrs. and SS energy: 8.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1152.177701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.177701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.044022 (E_RNA) where: Base-Base interactions energy: -783.223 where: short stacking energy: -328.716 Base-Backbone interact. energy: -2.022 local terms energy: -372.799212 where: bonds (distance) C4'-P energy: -63.026 bonds (distance) P-C4' energy: -69.002 flat angles C4'-P-C4' energy: -80.399 flat angles P-C4'-P energy: -50.513 tors. eta vs tors. theta energy: -109.859 Dist. restrs. and SS energy: 5.866 (S_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: 330 Temperature: 0.950000 Total energy: -1118.875337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.875337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.888758 (E_RNA) where: Base-Base interactions energy: -778.015 where: short stacking energy: -345.404 Base-Backbone interact. energy: 0.047 local terms energy: -346.920967 where: bonds (distance) C4'-P energy: -62.216 bonds (distance) P-C4' energy: -66.897 flat angles C4'-P-C4' energy: -69.734 flat angles P-C4'-P energy: -50.169 tors. eta vs tors. theta energy: -97.905 Dist. restrs. and SS energy: 6.013 (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: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1058.899970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.899970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.899695 (E_RNA) where: Base-Base interactions energy: -723.664 where: short stacking energy: -303.129 Base-Backbone interact. energy: 0.279 local terms energy: -342.515250 where: bonds (distance) C4'-P energy: -63.531 bonds (distance) P-C4' energy: -59.403 flat angles C4'-P-C4' energy: -70.096 flat angles P-C4'-P energy: -51.763 tors. eta vs tors. theta energy: -97.723 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: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1018.790483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.790483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.884226 (E_RNA) where: Base-Base interactions energy: -687.106 where: short stacking energy: -305.505 Base-Backbone interact. energy: -0.898 local terms energy: -332.880029 where: bonds (distance) C4'-P energy: -54.639 bonds (distance) P-C4' energy: -64.637 flat angles C4'-P-C4' energy: -72.323 flat angles P-C4'-P energy: -53.645 tors. eta vs tors. theta energy: -87.637 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: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -961.471368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.471368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.761436 (E_RNA) where: Base-Base interactions energy: -661.842 where: short stacking energy: -288.130 Base-Backbone interact. energy: -0.818 local terms energy: -308.101361 where: bonds (distance) C4'-P energy: -60.340 bonds (distance) P-C4' energy: -52.495 flat angles C4'-P-C4' energy: -65.984 flat angles P-C4'-P energy: -45.204 tors. eta vs tors. theta energy: -84.079 Dist. restrs. and SS energy: 9.290 (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: 330 Temperature: 1.150000 Total energy: -924.552454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.552454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.395148 (E_RNA) where: Base-Base interactions energy: -642.979 where: short stacking energy: -272.681 Base-Backbone interact. energy: -0.868 local terms energy: -287.548281 where: bonds (distance) C4'-P energy: -52.374 bonds (distance) P-C4' energy: -57.019 flat angles C4'-P-C4' energy: -58.451 flat angles P-C4'-P energy: -40.614 tors. eta vs tors. theta energy: -79.091 Dist. restrs. and SS energy: 6.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -866.891870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.891870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.894992 (E_RNA) where: Base-Base interactions energy: -586.755 where: short stacking energy: -234.586 Base-Backbone interact. energy: -1.478 local terms energy: -279.661704 where: bonds (distance) C4'-P energy: -57.889 bonds (distance) P-C4' energy: -52.778 flat angles C4'-P-C4' energy: -61.277 flat angles P-C4'-P energy: -47.059 tors. eta vs tors. theta energy: -60.659 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: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -805.329858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.329858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.957340 (E_RNA) where: Base-Base interactions energy: -551.507 where: short stacking energy: -245.536 Base-Backbone interact. energy: -0.783 local terms energy: -262.667456 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -59.032 flat angles C4'-P-C4' energy: -60.078 flat angles P-C4'-P energy: -39.847 tors. eta vs tors. theta energy: -56.722 Dist. restrs. and SS energy: 9.627 (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: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -782.914155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.914155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.737897 (E_RNA) where: Base-Base interactions energy: -536.292 where: short stacking energy: -226.118 Base-Backbone interact. energy: 0.707 local terms energy: -248.152868 where: bonds (distance) C4'-P energy: -48.936 bonds (distance) P-C4' energy: -45.585 flat angles C4'-P-C4' energy: -64.325 flat angles P-C4'-P energy: -36.902 tors. eta vs tors. theta energy: -52.405 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: 10, replica: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -740.171768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.171768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.931829 (E_RNA) where: Base-Base interactions energy: -494.570 where: short stacking energy: -210.068 Base-Backbone interact. energy: -0.368 local terms energy: -249.993649 where: bonds (distance) C4'-P energy: -53.615 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -52.689 flat angles P-C4'-P energy: -36.278 tors. eta vs tors. theta energy: -61.110 Dist. restrs. and SS energy: 4.760 (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: 331 Temperature: 0.900000 Total energy: -1159.682413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.682413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.857595 (E_RNA) where: Base-Base interactions energy: -806.199 where: short stacking energy: -354.066 Base-Backbone interact. energy: -0.983 local terms energy: -357.675329 where: bonds (distance) C4'-P energy: -60.819 bonds (distance) P-C4' energy: -62.119 flat angles C4'-P-C4' energy: -75.983 flat angles P-C4'-P energy: -48.749 tors. eta vs tors. theta energy: -110.005 Dist. restrs. and SS energy: 5.175 (S_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: 331 Temperature: 0.950000 Total energy: -1147.857130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.857130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.330481 (E_RNA) where: Base-Base interactions energy: -794.235 where: short stacking energy: -332.372 Base-Backbone interact. energy: -0.541 local terms energy: -359.554934 where: bonds (distance) C4'-P energy: -60.395 bonds (distance) P-C4' energy: -62.267 flat angles C4'-P-C4' energy: -77.778 flat angles P-C4'-P energy: -56.747 tors. eta vs tors. theta energy: -102.368 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: 3, replica: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1056.638918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.638918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.793019 (E_RNA) where: Base-Base interactions energy: -727.125 where: short stacking energy: -301.589 Base-Backbone interact. energy: -0.393 local terms energy: -335.275029 where: bonds (distance) C4'-P energy: -63.370 bonds (distance) P-C4' energy: -64.591 flat angles C4'-P-C4' energy: -72.368 flat angles P-C4'-P energy: -45.834 tors. eta vs tors. theta energy: -89.113 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: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -971.247425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.247425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.810446 (E_RNA) where: Base-Base interactions energy: -681.981 where: short stacking energy: -288.948 Base-Backbone interact. energy: -1.555 local terms energy: -296.274326 where: bonds (distance) C4'-P energy: -63.215 bonds (distance) P-C4' energy: -54.482 flat angles C4'-P-C4' energy: -67.336 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -76.916 Dist. restrs. and SS energy: 8.563 (S_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: 331 Temperature: 1.100000 Total energy: -996.386994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.386994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.146777 (E_RNA) where: Base-Base interactions energy: -695.576 where: short stacking energy: -297.021 Base-Backbone interact. energy: -1.616 local terms energy: -300.955713 where: bonds (distance) C4'-P energy: -64.881 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -64.662 flat angles P-C4'-P energy: -45.568 tors. eta vs tors. theta energy: -79.927 Dist. restrs. and SS energy: 1.760 (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: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -931.522286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.522286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.664584 (E_RNA) where: Base-Base interactions energy: -658.065 where: short stacking energy: -270.450 Base-Backbone interact. energy: -2.445 local terms energy: -277.155166 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -52.255 flat angles C4'-P-C4' energy: -62.253 flat angles P-C4'-P energy: -48.069 tors. eta vs tors. theta energy: -71.835 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: 7, replica: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -857.643498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.643498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.357105 (E_RNA) where: Base-Base interactions energy: -571.991 where: short stacking energy: -247.846 Base-Backbone interact. energy: 0.949 local terms energy: -287.315950 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -61.801 flat angles C4'-P-C4' energy: -65.813 flat angles P-C4'-P energy: -44.770 tors. eta vs tors. theta energy: -69.455 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: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -831.671042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.671042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.558673 (E_RNA) where: Base-Base interactions energy: -559.978 where: short stacking energy: -230.806 Base-Backbone interact. energy: 0.513 local terms energy: -273.093247 where: bonds (distance) C4'-P energy: -49.634 bonds (distance) P-C4' energy: -64.788 flat angles C4'-P-C4' energy: -59.286 flat angles P-C4'-P energy: -44.060 tors. eta vs tors. theta energy: -55.326 Dist. restrs. and SS energy: 0.888 (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: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -720.278193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.278193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.989148 (E_RNA) where: Base-Base interactions energy: -473.521 where: short stacking energy: -185.513 Base-Backbone interact. energy: 0.358 local terms energy: -254.826306 where: bonds (distance) C4'-P energy: -56.449 bonds (distance) P-C4' energy: -58.906 flat angles C4'-P-C4' energy: -57.205 flat angles P-C4'-P energy: -36.262 tors. eta vs tors. theta energy: -46.004 Dist. restrs. and SS energy: 7.711 (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: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -730.145362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.145362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.542025 (E_RNA) where: Base-Base interactions energy: -487.626 where: short stacking energy: -204.007 Base-Backbone interact. energy: -1.369 local terms energy: -243.546894 where: bonds (distance) C4'-P energy: -54.200 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -57.264 flat angles P-C4'-P energy: -35.800 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1147.049802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.049802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.610129 (E_RNA) where: Base-Base interactions energy: -802.946 where: short stacking energy: -349.665 Base-Backbone interact. energy: -1.085 local terms energy: -349.578697 where: bonds (distance) C4'-P energy: -61.880 bonds (distance) P-C4' energy: -67.035 flat angles C4'-P-C4' energy: -67.424 flat angles P-C4'-P energy: -48.256 tors. eta vs tors. theta energy: -104.984 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: 2, replica: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1119.613184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.613184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.440529 (E_RNA) where: Base-Base interactions energy: -797.546 where: short stacking energy: -329.445 Base-Backbone interact. energy: -1.095 local terms energy: -327.799299 where: bonds (distance) C4'-P energy: -55.621 bonds (distance) P-C4' energy: -64.184 flat angles C4'-P-C4' energy: -64.313 flat angles P-C4'-P energy: -46.315 tors. eta vs tors. theta energy: -97.366 Dist. restrs. and SS energy: 6.827 (S_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: 332 Temperature: 1.000000 Total energy: -1071.471232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.471232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.987111 (E_RNA) where: Base-Base interactions energy: -734.737 where: short stacking energy: -320.830 Base-Backbone interact. energy: -0.668 local terms energy: -342.582795 where: bonds (distance) C4'-P energy: -68.162 bonds (distance) P-C4' energy: -58.879 flat angles C4'-P-C4' energy: -67.002 flat angles P-C4'-P energy: -51.521 tors. eta vs tors. theta energy: -97.020 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: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -968.268790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.268790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.078383 (E_RNA) where: Base-Base interactions energy: -669.076 where: short stacking energy: -281.664 Base-Backbone interact. energy: 2.681 local terms energy: -311.683403 where: bonds (distance) C4'-P energy: -57.233 bonds (distance) P-C4' energy: -55.142 flat angles C4'-P-C4' energy: -73.891 flat angles P-C4'-P energy: -50.021 tors. eta vs tors. theta energy: -75.396 Dist. restrs. and SS energy: 9.810 (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: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -989.661797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.661797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.600525 (E_RNA) where: Base-Base interactions energy: -691.704 where: short stacking energy: -294.693 Base-Backbone interact. energy: -0.129 local terms energy: -298.767638 where: bonds (distance) C4'-P energy: -55.078 bonds (distance) P-C4' energy: -53.602 flat angles C4'-P-C4' energy: -60.519 flat angles P-C4'-P energy: -45.767 tors. eta vs tors. theta energy: -83.802 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: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -908.615274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.615274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.675969 (E_RNA) where: Base-Base interactions energy: -633.858 where: short stacking energy: -258.702 Base-Backbone interact. energy: 0.878 local terms energy: -282.695373 where: bonds (distance) C4'-P energy: -55.269 bonds (distance) P-C4' energy: -64.147 flat angles C4'-P-C4' energy: -63.068 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -72.647 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: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -869.626016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.626016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.021403 (E_RNA) where: Base-Base interactions energy: -573.945 where: short stacking energy: -258.480 Base-Backbone interact. energy: -0.956 local terms energy: -296.120012 where: bonds (distance) C4'-P energy: -50.153 bonds (distance) P-C4' energy: -54.717 flat angles C4'-P-C4' energy: -69.256 flat angles P-C4'-P energy: -50.669 tors. eta vs tors. theta energy: -71.326 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: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -852.540795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.540795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.788410 (E_RNA) where: Base-Base interactions energy: -572.973 where: short stacking energy: -244.966 Base-Backbone interact. energy: -2.965 local terms energy: -279.850317 where: bonds (distance) C4'-P energy: -49.488 bonds (distance) P-C4' energy: -58.171 flat angles C4'-P-C4' energy: -60.429 flat angles P-C4'-P energy: -39.888 tors. eta vs tors. theta energy: -71.874 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -758.097814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.097814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.922347 (E_RNA) where: Base-Base interactions energy: -513.999 where: short stacking energy: -205.311 Base-Backbone interact. energy: -1.077 local terms energy: -251.846365 where: bonds (distance) C4'-P energy: -53.330 bonds (distance) P-C4' energy: -56.210 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -41.819 tors. eta vs tors. theta energy: -58.888 Dist. restrs. and SS energy: 8.825 (S_DIST_RNA) chem. 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: -696.958821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.958821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.702408 (E_RNA) where: Base-Base interactions energy: -470.726 where: short stacking energy: -197.004 Base-Backbone interact. energy: -1.530 local terms energy: -234.446526 where: bonds (distance) C4'-P energy: -45.103 bonds (distance) P-C4' energy: -46.597 flat angles C4'-P-C4' energy: -56.502 flat angles P-C4'-P energy: -37.007 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 9.744 (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: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1162.964154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.964154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.493853 (E_RNA) where: Base-Base interactions energy: -802.267 where: short stacking energy: -348.976 Base-Backbone interact. energy: -0.980 local terms energy: -367.246026 where: bonds (distance) C4'-P energy: -66.190 bonds (distance) P-C4' energy: -58.809 flat angles C4'-P-C4' energy: -81.999 flat angles P-C4'-P energy: -53.369 tors. eta vs tors. theta energy: -106.879 Dist. restrs. and SS energy: 7.530 (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: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1133.472628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.472628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.900832 (E_RNA) where: Base-Base interactions energy: -779.731 where: short stacking energy: -328.280 Base-Backbone interact. energy: -0.139 local terms energy: -359.030889 where: bonds (distance) C4'-P energy: -65.086 bonds (distance) P-C4' energy: -62.629 flat angles C4'-P-C4' energy: -74.615 flat angles P-C4'-P energy: -54.617 tors. eta vs tors. theta energy: -102.084 Dist. restrs. and SS energy: 5.428 (S_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: 333 Temperature: 1.000000 Total energy: -1078.188430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.188430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.706879 (E_RNA) where: Base-Base interactions energy: -753.102 where: short stacking energy: -312.303 Base-Backbone interact. energy: -1.142 local terms energy: -330.462314 where: bonds (distance) C4'-P energy: -56.851 bonds (distance) P-C4' energy: -72.045 flat angles C4'-P-C4' energy: -70.066 flat angles P-C4'-P energy: -43.868 tors. eta vs tors. theta energy: -87.632 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: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1024.660431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.660431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.482343 (E_RNA) where: Base-Base interactions energy: -705.344 where: short stacking energy: -290.732 Base-Backbone interact. energy: -1.277 local terms energy: -319.861208 where: bonds (distance) C4'-P energy: -62.597 bonds (distance) P-C4' energy: -57.249 flat angles C4'-P-C4' energy: -71.149 flat angles P-C4'-P energy: -43.802 tors. eta vs tors. theta energy: -85.064 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: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -916.980777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.980777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.693159 (E_RNA) where: Base-Base interactions energy: -609.389 where: short stacking energy: -271.972 Base-Backbone interact. energy: -1.432 local terms energy: -313.872013 where: bonds (distance) C4'-P energy: -58.662 bonds (distance) P-C4' energy: -64.185 flat angles C4'-P-C4' energy: -67.630 flat angles P-C4'-P energy: -44.709 tors. eta vs tors. theta energy: -78.687 Dist. restrs. and SS energy: 7.712 (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: 333 Temperature: 1.150000 Total energy: -914.587748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.587748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.045657 (E_RNA) where: Base-Base interactions energy: -602.709 where: short stacking energy: -258.651 Base-Backbone interact. energy: -2.511 local terms energy: -316.825220 where: bonds (distance) C4'-P energy: -58.703 bonds (distance) P-C4' energy: -66.088 flat angles C4'-P-C4' energy: -65.016 flat angles P-C4'-P energy: -51.215 tors. eta vs tors. theta energy: -75.802 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: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -865.233799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.233799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.628463 (E_RNA) where: Base-Base interactions energy: -579.491 where: short stacking energy: -231.465 Base-Backbone interact. energy: -1.245 local terms energy: -284.892135 where: bonds (distance) C4'-P energy: -65.336 bonds (distance) P-C4' energy: -65.583 flat angles C4'-P-C4' energy: -54.650 flat angles P-C4'-P energy: -40.868 tors. eta vs tors. theta energy: -58.456 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: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -780.080170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.080170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.688236 (E_RNA) where: Base-Base interactions energy: -539.067 where: short stacking energy: -222.749 Base-Backbone interact. energy: -0.537 local terms energy: -247.084420 where: bonds (distance) C4'-P energy: -48.832 bonds (distance) P-C4' energy: -56.598 flat angles C4'-P-C4' energy: -57.126 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -55.441 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: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -820.033932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.033932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.762158 (E_RNA) where: Base-Base interactions energy: -585.715 where: short stacking energy: -244.302 Base-Backbone interact. energy: -2.691 local terms energy: -233.356634 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -51.486 flat angles C4'-P-C4' energy: -51.690 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -52.272 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. 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: -690.742292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.742292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.863310 (E_RNA) where: Base-Base interactions energy: -466.418 where: short stacking energy: -210.482 Base-Backbone interact. energy: -0.861 local terms energy: -229.584193 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -64.236 flat angles C4'-P-C4' energy: -44.526 flat angles P-C4'-P energy: -34.888 tors. eta vs tors. theta energy: -44.356 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: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1159.043964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.043964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.086614 (E_RNA) where: Base-Base interactions energy: -812.196 where: short stacking energy: -345.157 Base-Backbone interact. energy: -0.387 local terms energy: -352.503358 where: bonds (distance) C4'-P energy: -54.274 bonds (distance) P-C4' energy: -67.421 flat angles C4'-P-C4' energy: -77.624 flat angles P-C4'-P energy: -49.222 tors. eta vs tors. theta energy: -103.963 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: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1128.625036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.625036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.721234 (E_RNA) where: Base-Base interactions energy: -793.379 where: short stacking energy: -327.259 Base-Backbone interact. energy: 0.226 local terms energy: -342.568427 where: bonds (distance) C4'-P energy: -59.485 bonds (distance) P-C4' energy: -65.854 flat angles C4'-P-C4' energy: -69.260 flat angles P-C4'-P energy: -49.822 tors. eta vs tors. theta energy: -98.147 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: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1077.643063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.643063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.027622 (E_RNA) where: Base-Base interactions energy: -748.734 where: short stacking energy: -318.604 Base-Backbone interact. energy: 4.469 local terms energy: -340.762330 where: bonds (distance) C4'-P energy: -62.212 bonds (distance) P-C4' energy: -60.758 flat angles C4'-P-C4' energy: -71.699 flat angles P-C4'-P energy: -43.245 tors. eta vs tors. theta energy: -102.849 Dist. restrs. and SS energy: 7.385 (S_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: 334 Temperature: 1.050000 Total energy: -1007.373061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.373061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.217655 (E_RNA) where: Base-Base interactions energy: -694.888 where: short stacking energy: -273.770 Base-Backbone interact. energy: -4.054 local terms energy: -310.276436 where: bonds (distance) C4'-P energy: -60.674 bonds (distance) P-C4' energy: -64.602 flat angles C4'-P-C4' energy: -65.432 flat angles P-C4'-P energy: -47.432 tors. eta vs tors. theta energy: -72.136 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -940.696805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.696805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.140677 (E_RNA) where: Base-Base interactions energy: -633.903 where: short stacking energy: -275.984 Base-Backbone interact. energy: 2.520 local terms energy: -316.757785 where: bonds (distance) C4'-P energy: -65.012 bonds (distance) P-C4' energy: -57.297 flat angles C4'-P-C4' energy: -64.304 flat angles P-C4'-P energy: -52.308 tors. eta vs tors. theta energy: -77.838 Dist. restrs. and SS energy: 7.444 (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: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -929.834251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.834251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.600925 (E_RNA) where: Base-Base interactions energy: -649.125 where: short stacking energy: -284.520 Base-Backbone interact. energy: 2.146 local terms energy: -289.621336 where: bonds (distance) C4'-P energy: -51.662 bonds (distance) P-C4' energy: -53.578 flat angles C4'-P-C4' energy: -62.727 flat angles P-C4'-P energy: -42.123 tors. eta vs tors. theta energy: -79.531 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: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -812.106966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.106966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.734517 (E_RNA) where: Base-Base interactions energy: -551.418 where: short stacking energy: -239.890 Base-Backbone interact. energy: 0.394 local terms energy: -265.710463 where: bonds (distance) C4'-P energy: -58.354 bonds (distance) P-C4' energy: -52.841 flat angles C4'-P-C4' energy: -55.679 flat angles P-C4'-P energy: -36.752 tors. eta vs tors. theta energy: -62.084 Dist. restrs. and SS energy: 4.628 (S_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: 334 Temperature: 1.250000 Total energy: -798.533661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.533661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.257392 (E_RNA) where: Base-Base interactions energy: -536.187 where: short stacking energy: -225.014 Base-Backbone interact. energy: -0.334 local terms energy: -266.736840 where: bonds (distance) C4'-P energy: -61.200 bonds (distance) P-C4' energy: -61.186 flat angles C4'-P-C4' energy: -60.699 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -60.220 Dist. restrs. and SS energy: 4.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -822.227021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.227021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.873664 (E_RNA) where: Base-Base interactions energy: -576.194 where: short stacking energy: -240.245 Base-Backbone interact. energy: 0.712 local terms energy: -247.391685 where: bonds (distance) C4'-P energy: -57.314 bonds (distance) P-C4' energy: -52.783 flat angles C4'-P-C4' energy: -56.634 flat angles P-C4'-P energy: -35.552 tors. eta vs tors. theta energy: -45.109 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: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -702.704807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.704807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.863259 (E_RNA) where: Base-Base interactions energy: -482.623 where: short stacking energy: -202.478 Base-Backbone interact. energy: -2.701 local terms energy: -223.539584 where: bonds (distance) C4'-P energy: -41.325 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -55.960 flat angles P-C4'-P energy: -39.385 tors. eta vs tors. theta energy: -47.202 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: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1155.202543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.202543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.307065 (E_RNA) where: Base-Base interactions energy: -794.619 where: short stacking energy: -339.501 Base-Backbone interact. energy: -0.876 local terms energy: -365.811976 where: bonds (distance) C4'-P energy: -64.842 bonds (distance) P-C4' energy: -73.908 flat angles C4'-P-C4' energy: -71.423 flat angles P-C4'-P energy: -54.258 tors. eta vs tors. theta energy: -101.382 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: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1122.991049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.991049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.032318 (E_RNA) where: Base-Base interactions energy: -779.326 where: short stacking energy: -314.893 Base-Backbone interact. energy: -0.466 local terms energy: -348.240343 where: bonds (distance) C4'-P energy: -65.120 bonds (distance) P-C4' energy: -68.234 flat angles C4'-P-C4' energy: -68.301 flat angles P-C4'-P energy: -50.168 tors. eta vs tors. theta energy: -96.417 Dist. restrs. and SS energy: 5.041 (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: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1069.011481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.011481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.650568 (E_RNA) where: Base-Base interactions energy: -725.252 where: short stacking energy: -319.307 Base-Backbone interact. energy: 0.268 local terms energy: -350.666758 where: bonds (distance) C4'-P energy: -56.889 bonds (distance) P-C4' energy: -71.655 flat angles C4'-P-C4' energy: -68.508 flat angles P-C4'-P energy: -55.923 tors. eta vs tors. theta energy: -97.692 Dist. restrs. and SS energy: 6.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -967.046889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.046889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.665871 (E_RNA) where: Base-Base interactions energy: -658.075 where: short stacking energy: -294.683 Base-Backbone interact. energy: -2.071 local terms energy: -313.520835 where: bonds (distance) C4'-P energy: -45.538 bonds (distance) P-C4' energy: -62.938 flat angles C4'-P-C4' energy: -72.381 flat angles P-C4'-P energy: -49.799 tors. eta vs tors. theta energy: -82.864 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: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -965.627286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.627286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.601127 (E_RNA) where: Base-Base interactions energy: -678.312 where: short stacking energy: -279.131 Base-Backbone interact. energy: -0.933 local terms energy: -288.356802 where: bonds (distance) C4'-P energy: -47.848 bonds (distance) P-C4' energy: -69.257 flat angles C4'-P-C4' energy: -60.835 flat angles P-C4'-P energy: -37.328 tors. eta vs tors. theta energy: -73.088 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: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -945.381553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.381553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.770848 (E_RNA) where: Base-Base interactions energy: -657.800 where: short stacking energy: -293.439 Base-Backbone interact. energy: -1.494 local terms energy: -294.476236 where: bonds (distance) C4'-P energy: -58.946 bonds (distance) P-C4' energy: -46.801 flat angles C4'-P-C4' energy: -62.276 flat angles P-C4'-P energy: -46.744 tors. eta vs tors. theta energy: -79.709 Dist. restrs. and SS energy: 8.389 (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: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -864.665271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.665271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.953948 (E_RNA) where: Base-Base interactions energy: -576.462 where: short stacking energy: -241.377 Base-Backbone interact. energy: 0.988 local terms energy: -291.479960 where: bonds (distance) C4'-P energy: -61.157 bonds (distance) P-C4' energy: -59.296 flat angles C4'-P-C4' energy: -62.873 flat angles P-C4'-P energy: -45.683 tors. eta vs tors. theta energy: -62.472 Dist. restrs. and SS energy: 2.289 (S_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: 335 Temperature: 1.250000 Total energy: -826.140542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.140542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.004980 (E_RNA) where: Base-Base interactions energy: -550.418 where: short stacking energy: -239.165 Base-Backbone interact. energy: -1.482 local terms energy: -275.104927 where: bonds (distance) C4'-P energy: -50.626 bonds (distance) P-C4' energy: -52.328 flat angles C4'-P-C4' energy: -61.568 flat angles P-C4'-P energy: -40.047 tors. eta vs tors. theta energy: -70.536 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -750.232404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.232404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.958725 (E_RNA) where: Base-Base interactions energy: -502.076 where: short stacking energy: -213.352 Base-Backbone interact. energy: -0.648 local terms energy: -252.235145 where: bonds (distance) C4'-P energy: -58.395 bonds (distance) P-C4' energy: -55.553 flat angles C4'-P-C4' energy: -53.777 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -51.939 Dist. restrs. and SS energy: 4.726 (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: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -682.185176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.185176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.273078 (E_RNA) where: Base-Base interactions energy: -462.421 where: short stacking energy: -189.419 Base-Backbone interact. energy: 3.241 local terms energy: -229.092683 where: bonds (distance) C4'-P energy: -55.151 bonds (distance) P-C4' energy: -57.373 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -42.902 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: 336 Temperature: 0.900000 Total energy: -1172.215066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.215066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.170376 (E_RNA) where: Base-Base interactions energy: -818.915 where: short stacking energy: -319.498 Base-Backbone interact. energy: -0.450 local terms energy: -359.804791 where: bonds (distance) C4'-P energy: -69.435 bonds (distance) P-C4' energy: -60.198 flat angles C4'-P-C4' energy: -74.173 flat angles P-C4'-P energy: -54.335 tors. eta vs tors. theta energy: -101.664 Dist. restrs. and SS energy: 6.955 (S_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: 336 Temperature: 0.950000 Total energy: -1139.013000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.013000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.614614 (E_RNA) where: Base-Base interactions energy: -794.744 where: short stacking energy: -339.057 Base-Backbone interact. energy: -0.479 local terms energy: -351.391414 where: bonds (distance) C4'-P energy: -57.511 bonds (distance) P-C4' energy: -66.282 flat angles C4'-P-C4' energy: -72.634 flat angles P-C4'-P energy: -49.061 tors. eta vs tors. theta energy: -105.903 Dist. restrs. and SS energy: 7.602 (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: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1078.505345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.505345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.276533 (E_RNA) where: Base-Base interactions energy: -729.118 where: short stacking energy: -330.916 Base-Backbone interact. energy: 0.306 local terms energy: -355.463785 where: bonds (distance) C4'-P energy: -61.911 bonds (distance) P-C4' energy: -70.379 flat angles C4'-P-C4' energy: -70.217 flat angles P-C4'-P energy: -57.250 tors. eta vs tors. theta energy: -95.707 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: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -982.016633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.016633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.675355 (E_RNA) where: Base-Base interactions energy: -668.799 where: short stacking energy: -299.256 Base-Backbone interact. energy: -0.409 local terms energy: -319.467238 where: bonds (distance) C4'-P energy: -50.000 bonds (distance) P-C4' energy: -70.481 flat angles C4'-P-C4' energy: -67.957 flat angles P-C4'-P energy: -47.216 tors. eta vs tors. theta energy: -83.814 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: 5, replica: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -955.345546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.345546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.455332 (E_RNA) where: Base-Base interactions energy: -670.446 where: short stacking energy: -272.428 Base-Backbone interact. energy: -0.398 local terms energy: -287.611894 where: bonds (distance) C4'-P energy: -46.045 bonds (distance) P-C4' energy: -65.528 flat angles C4'-P-C4' energy: -65.410 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -78.039 Dist. restrs. and SS energy: 3.110 (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: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -925.050168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.050168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.768172 (E_RNA) where: Base-Base interactions energy: -637.172 where: short stacking energy: -266.834 Base-Backbone interact. energy: 0.009 local terms energy: -294.605124 where: bonds (distance) C4'-P energy: -53.173 bonds (distance) P-C4' energy: -63.072 flat angles C4'-P-C4' energy: -68.400 flat angles P-C4'-P energy: -39.275 tors. eta vs tors. theta energy: -70.685 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: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -851.362824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.362824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.084110 (E_RNA) where: Base-Base interactions energy: -583.789 where: short stacking energy: -238.003 Base-Backbone interact. energy: 1.045 local terms energy: -269.339564 where: bonds (distance) C4'-P energy: -45.839 bonds (distance) P-C4' energy: -38.098 flat angles C4'-P-C4' energy: -65.584 flat angles P-C4'-P energy: -47.896 tors. eta vs tors. theta energy: -71.923 Dist. restrs. and SS energy: 0.721 (S_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: 336 Temperature: 1.250000 Total energy: -830.228555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.228555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.568158 (E_RNA) where: Base-Base interactions energy: -550.582 where: short stacking energy: -229.399 Base-Backbone interact. energy: 2.027 local terms energy: -282.013055 where: bonds (distance) C4'-P energy: -68.030 bonds (distance) P-C4' energy: -58.449 flat angles C4'-P-C4' energy: -58.428 flat angles P-C4'-P energy: -40.612 tors. eta vs tors. theta energy: -56.494 Dist. restrs. and SS energy: 0.340 (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: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -782.749095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.749095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.104792 (E_RNA) where: Base-Base interactions energy: -525.634 where: short stacking energy: -216.452 Base-Backbone interact. energy: -0.700 local terms energy: -260.770270 where: bonds (distance) C4'-P energy: -57.941 bonds (distance) P-C4' energy: -48.698 flat angles C4'-P-C4' energy: -56.912 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -64.503 Dist. restrs. and SS energy: 4.356 (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: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -704.552712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.552712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.677312 (E_RNA) where: Base-Base interactions energy: -478.352 where: short stacking energy: -199.141 Base-Backbone interact. energy: -0.187 local terms energy: -237.138714 where: bonds (distance) C4'-P energy: -55.671 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -57.981 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -44.054 Dist. restrs. and SS energy: 11.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1151.310481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.310481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.440121 (E_RNA) where: Base-Base interactions energy: -804.921 where: short stacking energy: -332.915 Base-Backbone interact. energy: -1.148 local terms energy: -352.371063 where: bonds (distance) C4'-P energy: -67.898 bonds (distance) P-C4' energy: -59.529 flat angles C4'-P-C4' energy: -78.167 flat angles P-C4'-P energy: -50.419 tors. eta vs tors. theta energy: -96.357 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: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1142.340622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.340622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.650129 (E_RNA) where: Base-Base interactions energy: -792.960 where: short stacking energy: -328.273 Base-Backbone interact. energy: -1.112 local terms energy: -354.578256 where: bonds (distance) C4'-P energy: -61.188 bonds (distance) P-C4' energy: -62.127 flat angles C4'-P-C4' energy: -72.080 flat angles P-C4'-P energy: -53.705 tors. eta vs tors. theta energy: -105.478 Dist. restrs. and SS energy: 6.310 (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: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1062.228988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.228988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.271502 (E_RNA) where: Base-Base interactions energy: -733.758 where: short stacking energy: -314.040 Base-Backbone interact. energy: -0.599 local terms energy: -334.914208 where: bonds (distance) C4'-P energy: -68.890 bonds (distance) P-C4' energy: -55.220 flat angles C4'-P-C4' energy: -75.375 flat angles P-C4'-P energy: -47.262 tors. eta vs tors. theta energy: -88.167 Dist. restrs. and SS energy: 7.043 (S_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: 337 Temperature: 1.050000 Total energy: -989.831635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.831635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.968788 (E_RNA) where: Base-Base interactions energy: -687.677 where: short stacking energy: -295.736 Base-Backbone interact. energy: 2.612 local terms energy: -305.903191 where: bonds (distance) C4'-P energy: -54.028 bonds (distance) P-C4' energy: -54.099 flat angles C4'-P-C4' energy: -67.084 flat angles P-C4'-P energy: -48.014 tors. eta vs tors. theta energy: -82.677 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: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -937.582612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.582612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.399237 (E_RNA) where: Base-Base interactions energy: -623.045 where: short stacking energy: -278.132 Base-Backbone interact. energy: -0.132 local terms energy: -322.222423 where: bonds (distance) C4'-P energy: -61.963 bonds (distance) P-C4' energy: -56.098 flat angles C4'-P-C4' energy: -67.933 flat angles P-C4'-P energy: -56.083 tors. eta vs tors. theta energy: -80.145 Dist. restrs. and SS energy: 7.817 (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: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -883.970289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.970289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.633379 (E_RNA) where: Base-Base interactions energy: -597.532 where: short stacking energy: -265.994 Base-Backbone interact. energy: -1.628 local terms energy: -287.474240 where: bonds (distance) C4'-P energy: -54.119 bonds (distance) P-C4' energy: -51.626 flat angles C4'-P-C4' energy: -62.537 flat angles P-C4'-P energy: -40.137 tors. eta vs tors. theta energy: -79.055 Dist. restrs. and SS energy: 2.663 (S_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: 337 Temperature: 1.200000 Total energy: -919.175305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.175305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.508432 (E_RNA) where: Base-Base interactions energy: -620.483 where: short stacking energy: -271.009 Base-Backbone interact. energy: -0.941 local terms energy: -304.084225 where: bonds (distance) C4'-P energy: -56.856 bonds (distance) P-C4' energy: -48.864 flat angles C4'-P-C4' energy: -75.826 flat angles P-C4'-P energy: -43.058 tors. eta vs tors. theta energy: -79.480 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: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -871.186858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.186858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.878087 (E_RNA) where: Base-Base interactions energy: -596.196 where: short stacking energy: -244.925 Base-Backbone interact. energy: -1.996 local terms energy: -273.686546 where: bonds (distance) C4'-P energy: -46.562 bonds (distance) P-C4' energy: -53.450 flat angles C4'-P-C4' energy: -58.377 flat angles P-C4'-P energy: -41.618 tors. eta vs tors. theta energy: -73.679 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -752.168522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.168522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.410911 (E_RNA) where: Base-Base interactions energy: -531.041 where: short stacking energy: -211.288 Base-Backbone interact. energy: -1.865 local terms energy: -222.504660 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -51.552 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -45.265 Dist. restrs. and SS energy: 3.242 (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: 337 Temperature: 1.350000 Total energy: -705.221159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.221159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.712530 (E_RNA) where: Base-Base interactions energy: -501.309 where: short stacking energy: -203.884 Base-Backbone interact. energy: 0.503 local terms energy: -214.906217 where: bonds (distance) C4'-P energy: -57.801 bonds (distance) P-C4' energy: -38.536 flat angles C4'-P-C4' energy: -52.582 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 10.491 (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: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1173.477547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.477547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.599949 (E_RNA) where: Base-Base interactions energy: -814.957 where: short stacking energy: -346.933 Base-Backbone interact. energy: -1.172 local terms energy: -363.471048 where: bonds (distance) C4'-P energy: -63.852 bonds (distance) P-C4' energy: -67.178 flat angles C4'-P-C4' energy: -76.731 flat angles P-C4'-P energy: -51.129 tors. eta vs tors. theta energy: -104.581 Dist. restrs. and SS energy: 6.122 (S_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: 338 Temperature: 0.950000 Total energy: -1142.355595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.355595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.849247 (E_RNA) where: Base-Base interactions energy: -796.308 where: short stacking energy: -333.023 Base-Backbone interact. energy: -0.826 local terms energy: -351.715223 where: bonds (distance) C4'-P energy: -64.054 bonds (distance) P-C4' energy: -60.637 flat angles C4'-P-C4' energy: -74.973 flat angles P-C4'-P energy: -49.986 tors. eta vs tors. theta energy: -102.066 Dist. restrs. and SS energy: 6.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1068.795694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.795694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.164256 (E_RNA) where: Base-Base interactions energy: -740.912 where: short stacking energy: -313.188 Base-Backbone interact. energy: -0.668 local terms energy: -333.584351 where: bonds (distance) C4'-P energy: -51.928 bonds (distance) P-C4' energy: -63.050 flat angles C4'-P-C4' energy: -75.136 flat angles P-C4'-P energy: -53.056 tors. eta vs tors. theta energy: -90.414 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: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1019.348776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.348776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.861954 (E_RNA) where: Base-Base interactions energy: -703.627 where: short stacking energy: -284.648 Base-Backbone interact. energy: -1.009 local terms energy: -317.225789 where: bonds (distance) C4'-P energy: -59.261 bonds (distance) P-C4' energy: -64.241 flat angles C4'-P-C4' energy: -66.359 flat angles P-C4'-P energy: -40.672 tors. eta vs tors. theta energy: -86.694 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: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -987.770907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.770907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.248414 (E_RNA) where: Base-Base interactions energy: -660.329 where: short stacking energy: -291.763 Base-Backbone interact. energy: 1.113 local terms energy: -334.032758 where: bonds (distance) C4'-P energy: -63.076 bonds (distance) P-C4' energy: -66.838 flat angles C4'-P-C4' energy: -68.543 flat angles P-C4'-P energy: -49.909 tors. eta vs tors. theta energy: -85.666 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: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -901.112106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.112106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.829628 (E_RNA) where: Base-Base interactions energy: -613.990 where: short stacking energy: -270.720 Base-Backbone interact. energy: -1.442 local terms energy: -287.398243 where: bonds (distance) C4'-P energy: -48.383 bonds (distance) P-C4' energy: -52.720 flat angles C4'-P-C4' energy: -73.223 flat angles P-C4'-P energy: -39.328 tors. eta vs tors. theta energy: -73.744 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: 7, replica: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -892.629459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.629459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.355595 (E_RNA) where: Base-Base interactions energy: -626.240 where: short stacking energy: -270.442 Base-Backbone interact. energy: 0.916 local terms energy: -273.031006 where: bonds (distance) C4'-P energy: -51.671 bonds (distance) P-C4' energy: -52.417 flat angles C4'-P-C4' energy: -68.506 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -70.118 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: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -834.676331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.676331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.241937 (E_RNA) where: Base-Base interactions energy: -546.527 where: short stacking energy: -234.251 Base-Backbone interact. energy: -0.740 local terms energy: -290.974648 where: bonds (distance) C4'-P energy: -58.491 bonds (distance) P-C4' energy: -55.678 flat angles C4'-P-C4' energy: -66.873 flat angles P-C4'-P energy: -46.707 tors. eta vs tors. theta energy: -63.226 Dist. restrs. and SS energy: 3.566 (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: 338 Temperature: 1.300000 Total energy: -757.235110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.235110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.909990 (E_RNA) where: Base-Base interactions energy: -510.829 where: short stacking energy: -205.820 Base-Backbone interact. energy: -0.150 local terms energy: -248.930945 where: bonds (distance) C4'-P energy: -42.189 bonds (distance) P-C4' energy: -52.775 flat angles C4'-P-C4' energy: -59.806 flat angles P-C4'-P energy: -45.796 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -777.832136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.832136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.782079 (E_RNA) where: Base-Base interactions energy: -518.407 where: short stacking energy: -225.694 Base-Backbone interact. energy: -1.249 local terms energy: -260.125769 where: bonds (distance) C4'-P energy: -60.224 bonds (distance) P-C4' energy: -53.184 flat angles C4'-P-C4' energy: -52.862 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -61.571 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: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1169.258667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.258667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.690178 (E_RNA) where: Base-Base interactions energy: -819.893 where: short stacking energy: -350.598 Base-Backbone interact. energy: -0.472 local terms energy: -355.324986 where: bonds (distance) C4'-P energy: -66.822 bonds (distance) P-C4' energy: -62.136 flat angles C4'-P-C4' energy: -75.142 flat angles P-C4'-P energy: -48.513 tors. eta vs tors. theta energy: -102.713 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: 2, replica: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1100.229486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.229486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.407664 (E_RNA) where: Base-Base interactions energy: -774.766 where: short stacking energy: -321.193 Base-Backbone interact. energy: -0.484 local terms energy: -331.157370 where: bonds (distance) C4'-P energy: -47.317 bonds (distance) P-C4' energy: -70.350 flat angles C4'-P-C4' energy: -70.374 flat angles P-C4'-P energy: -52.355 tors. eta vs tors. theta energy: -90.761 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: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1126.467975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.467975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.066513 (E_RNA) where: Base-Base interactions energy: -787.924 where: short stacking energy: -314.873 Base-Backbone interact. energy: -1.044 local terms energy: -344.098846 where: bonds (distance) C4'-P energy: -63.216 bonds (distance) P-C4' energy: -54.225 flat angles C4'-P-C4' energy: -73.503 flat angles P-C4'-P energy: -53.421 tors. eta vs tors. theta energy: -99.735 Dist. restrs. and SS energy: 6.599 (S_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: 339 Temperature: 1.050000 Total energy: -1027.063907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.063907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.380501 (E_RNA) where: Base-Base interactions energy: -707.131 where: short stacking energy: -312.077 Base-Backbone interact. energy: -1.138 local terms energy: -321.112307 where: bonds (distance) C4'-P energy: -47.977 bonds (distance) P-C4' energy: -64.516 flat angles C4'-P-C4' energy: -66.698 flat angles P-C4'-P energy: -50.582 tors. eta vs tors. theta energy: -91.339 Dist. restrs. and SS energy: 2.317 (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: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -946.771442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.771442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.472200 (E_RNA) where: Base-Base interactions energy: -638.719 where: short stacking energy: -273.342 Base-Backbone interact. energy: -0.593 local terms energy: -314.159808 where: bonds (distance) C4'-P energy: -68.944 bonds (distance) P-C4' energy: -48.260 flat angles C4'-P-C4' energy: -62.788 flat angles P-C4'-P energy: -45.615 tors. eta vs tors. theta energy: -88.553 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: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -942.115055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.115055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.562377 (E_RNA) where: Base-Base interactions energy: -668.801 where: short stacking energy: -282.109 Base-Backbone interact. energy: 0.978 local terms energy: -279.739387 where: bonds (distance) C4'-P energy: -51.865 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -64.508 flat angles P-C4'-P energy: -39.582 tors. eta vs tors. theta energy: -75.350 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: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -871.615361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.615361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.471095 (E_RNA) where: Base-Base interactions energy: -578.206 where: short stacking energy: -246.260 Base-Backbone interact. energy: 1.166 local terms energy: -295.431736 where: bonds (distance) C4'-P energy: -52.886 bonds (distance) P-C4' energy: -63.112 flat angles C4'-P-C4' energy: -62.806 flat angles P-C4'-P energy: -46.225 tors. eta vs tors. theta energy: -70.403 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: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -751.095350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.095350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.704781 (E_RNA) where: Base-Base interactions energy: -522.170 where: short stacking energy: -211.432 Base-Backbone interact. energy: -0.732 local terms energy: -230.802486 where: bonds (distance) C4'-P energy: -51.957 bonds (distance) P-C4' energy: -50.175 flat angles C4'-P-C4' energy: -58.589 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -40.889 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: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -816.992414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.992414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.939239 (E_RNA) where: Base-Base interactions energy: -556.901 where: short stacking energy: -209.968 Base-Backbone interact. energy: 0.274 local terms energy: -262.312234 where: bonds (distance) C4'-P energy: -49.277 bonds (distance) P-C4' energy: -52.466 flat angles C4'-P-C4' energy: -66.642 flat angles P-C4'-P energy: -37.330 tors. eta vs tors. theta energy: -56.596 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -752.695337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.695337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.321341 (E_RNA) where: Base-Base interactions energy: -483.911 where: short stacking energy: -214.870 Base-Backbone interact. energy: -0.740 local terms energy: -271.669574 where: bonds (distance) C4'-P energy: -60.357 bonds (distance) P-C4' energy: -59.733 flat angles C4'-P-C4' energy: -59.437 flat angles P-C4'-P energy: -35.914 tors. eta vs tors. theta energy: -56.229 Dist. restrs. and SS energy: 3.626 (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: 340 Temperature: 0.900000 Total energy: -1170.018312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.018312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.673065 (E_RNA) where: Base-Base interactions energy: -813.465 where: short stacking energy: -352.441 Base-Backbone interact. energy: -1.626 local terms energy: -361.581837 where: bonds (distance) C4'-P energy: -65.540 bonds (distance) P-C4' energy: -62.114 flat angles C4'-P-C4' energy: -77.805 flat angles P-C4'-P energy: -54.819 tors. eta vs tors. theta energy: -101.304 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: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1096.402571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.402571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.701918 (E_RNA) where: Base-Base interactions energy: -762.150 where: short stacking energy: -310.372 Base-Backbone interact. energy: -0.646 local terms energy: -340.905834 where: bonds (distance) C4'-P energy: -54.973 bonds (distance) P-C4' energy: -65.216 flat angles C4'-P-C4' energy: -75.017 flat angles P-C4'-P energy: -50.618 tors. eta vs tors. theta energy: -95.081 Dist. restrs. and SS energy: 7.299 (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: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1119.861999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.861999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.445760 (E_RNA) where: Base-Base interactions energy: -781.123 where: short stacking energy: -332.889 Base-Backbone interact. energy: -0.472 local terms energy: -345.850866 where: bonds (distance) C4'-P energy: -59.813 bonds (distance) P-C4' energy: -66.341 flat angles C4'-P-C4' energy: -75.943 flat angles P-C4'-P energy: -44.469 tors. eta vs tors. theta energy: -99.284 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: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1016.162920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.162920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.006157 (E_RNA) where: Base-Base interactions energy: -690.845 where: short stacking energy: -285.121 Base-Backbone interact. energy: -1.354 local terms energy: -325.807224 where: bonds (distance) C4'-P energy: -56.827 bonds (distance) P-C4' energy: -60.669 flat angles C4'-P-C4' energy: -74.422 flat angles P-C4'-P energy: -45.745 tors. eta vs tors. theta energy: -88.144 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: 340 Temperature: 1.100000 Total energy: -933.424245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.424245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.949303 (E_RNA) where: Base-Base interactions energy: -638.967 where: short stacking energy: -287.745 Base-Backbone interact. energy: -0.313 local terms energy: -301.668941 where: bonds (distance) C4'-P energy: -53.950 bonds (distance) P-C4' energy: -65.272 flat angles C4'-P-C4' energy: -68.647 flat angles P-C4'-P energy: -41.531 tors. eta vs tors. theta energy: -72.268 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: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -939.817695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.817695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.542346 (E_RNA) where: Base-Base interactions energy: -631.149 where: short stacking energy: -280.183 Base-Backbone interact. energy: -0.706 local terms energy: -315.686808 where: bonds (distance) C4'-P energy: -57.458 bonds (distance) P-C4' energy: -60.585 flat angles C4'-P-C4' energy: -66.304 flat angles P-C4'-P energy: -52.192 tors. eta vs tors. theta energy: -79.148 Dist. restrs. and SS energy: 7.725 (S_DIST_RNA) chem. 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: -846.606790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.606790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.148763 (E_RNA) where: Base-Base interactions energy: -580.509 where: short stacking energy: -243.721 Base-Backbone interact. energy: 0.926 local terms energy: -267.566057 where: bonds (distance) C4'-P energy: -47.021 bonds (distance) P-C4' energy: -51.430 flat angles C4'-P-C4' energy: -58.349 flat angles P-C4'-P energy: -42.514 tors. eta vs tors. theta energy: -68.252 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: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -811.692841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.692841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.266980 (E_RNA) where: Base-Base interactions energy: -569.347 where: short stacking energy: -247.711 Base-Backbone interact. energy: 0.141 local terms energy: -244.060968 where: bonds (distance) C4'-P energy: -53.521 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -55.282 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -54.984 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: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -794.386624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.386624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.522563 (E_RNA) where: Base-Base interactions energy: -527.933 where: short stacking energy: -207.021 Base-Backbone interact. energy: -0.078 local terms energy: -267.511716 where: bonds (distance) C4'-P energy: -55.818 bonds (distance) P-C4' energy: -57.670 flat angles C4'-P-C4' energy: -59.680 flat angles P-C4'-P energy: -39.572 tors. eta vs tors. theta energy: -54.772 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -754.141236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.141236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.144538 (E_RNA) where: Base-Base interactions energy: -524.813 where: short stacking energy: -218.950 Base-Backbone interact. energy: -0.718 local terms energy: -236.613517 where: bonds (distance) C4'-P energy: -39.539 bonds (distance) P-C4' energy: -56.593 flat angles C4'-P-C4' energy: -55.141 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -57.651 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: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1178.272326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.272326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.845439 (E_RNA) where: Base-Base interactions energy: -825.993 where: short stacking energy: -353.425 Base-Backbone interact. energy: -0.533 local terms energy: -358.319945 where: bonds (distance) C4'-P energy: -55.872 bonds (distance) P-C4' energy: -74.051 flat angles C4'-P-C4' energy: -77.986 flat angles P-C4'-P energy: -46.082 tors. eta vs tors. theta energy: -104.329 Dist. restrs. and SS energy: 6.573 (S_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: 341 Temperature: 0.950000 Total energy: -1125.185011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.185011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.188532 (E_RNA) where: Base-Base interactions energy: -768.849 where: short stacking energy: -330.710 Base-Backbone interact. energy: -0.989 local terms energy: -362.351047 where: bonds (distance) C4'-P energy: -71.984 bonds (distance) P-C4' energy: -61.188 flat angles C4'-P-C4' energy: -70.091 flat angles P-C4'-P energy: -54.267 tors. eta vs tors. theta energy: -104.821 Dist. restrs. and SS energy: 7.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1050.687474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.687474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.674142 (E_RNA) where: Base-Base interactions energy: -735.287 where: short stacking energy: -309.606 Base-Backbone interact. energy: -1.012 local terms energy: -321.374769 where: bonds (distance) C4'-P energy: -57.874 bonds (distance) P-C4' energy: -60.608 flat angles C4'-P-C4' energy: -72.014 flat angles P-C4'-P energy: -37.532 tors. eta vs tors. theta energy: -93.347 Dist. restrs. and SS energy: 6.987 (S_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: -1010.453685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.453685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.517324 (E_RNA) where: Base-Base interactions energy: -694.265 where: short stacking energy: -286.119 Base-Backbone interact. energy: -2.896 local terms energy: -315.356436 where: bonds (distance) C4'-P energy: -59.320 bonds (distance) P-C4' energy: -63.223 flat angles C4'-P-C4' energy: -69.967 flat angles P-C4'-P energy: -44.422 tors. eta vs tors. theta energy: -78.424 Dist. restrs. and SS energy: 2.064 (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: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -924.169763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.169763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.220887 (E_RNA) where: Base-Base interactions energy: -643.571 where: short stacking energy: -268.370 Base-Backbone interact. energy: -1.861 local terms energy: -285.789133 where: bonds (distance) C4'-P energy: -50.270 bonds (distance) P-C4' energy: -57.060 flat angles C4'-P-C4' energy: -60.884 flat angles P-C4'-P energy: -48.945 tors. eta vs tors. theta energy: -68.630 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: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -929.324898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.324898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.118361 (E_RNA) where: Base-Base interactions energy: -652.304 where: short stacking energy: -261.848 Base-Backbone interact. energy: 0.611 local terms energy: -282.426039 where: bonds (distance) C4'-P energy: -49.856 bonds (distance) P-C4' energy: -58.869 flat angles C4'-P-C4' energy: -64.263 flat angles P-C4'-P energy: -39.931 tors. eta vs tors. theta energy: -69.506 Dist. restrs. and SS energy: 4.793 (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: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -866.068362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.068362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.544330 (E_RNA) where: Base-Base interactions energy: -601.561 where: short stacking energy: -245.617 Base-Backbone interact. energy: -0.446 local terms energy: -264.537150 where: bonds (distance) C4'-P energy: -51.941 bonds (distance) P-C4' energy: -58.396 flat angles C4'-P-C4' energy: -55.144 flat angles P-C4'-P energy: -36.147 tors. eta vs tors. theta energy: -62.909 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: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -818.641682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.641682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.927200 (E_RNA) where: Base-Base interactions energy: -569.475 where: short stacking energy: -238.405 Base-Backbone interact. energy: -0.701 local terms energy: -256.750696 where: bonds (distance) C4'-P energy: -47.178 bonds (distance) P-C4' energy: -52.225 flat angles C4'-P-C4' energy: -56.253 flat angles P-C4'-P energy: -40.768 tors. eta vs tors. theta energy: -60.327 Dist. restrs. and SS energy: 8.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -794.059623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.059623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.021001 (E_RNA) where: Base-Base interactions energy: -536.518 where: short stacking energy: -230.070 Base-Backbone interact. energy: -0.019 local terms energy: -260.484733 where: bonds (distance) C4'-P energy: -54.822 bonds (distance) P-C4' energy: -59.229 flat angles C4'-P-C4' energy: -53.908 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -63.281 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -736.297892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.297892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.098975 (E_RNA) where: Base-Base interactions energy: -496.696 where: short stacking energy: -227.953 Base-Backbone interact. energy: -1.770 local terms energy: -243.632910 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -55.665 flat angles C4'-P-C4' energy: -53.893 flat angles P-C4'-P energy: -46.683 tors. eta vs tors. theta energy: -44.225 Dist. restrs. and SS energy: 5.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1177.010792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.010792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.427944 (E_RNA) where: Base-Base interactions energy: -805.184 where: short stacking energy: -352.597 Base-Backbone interact. energy: -1.415 local terms energy: -376.829555 where: bonds (distance) C4'-P energy: -62.750 bonds (distance) P-C4' energy: -70.876 flat angles C4'-P-C4' energy: -76.156 flat angles P-C4'-P energy: -52.806 tors. eta vs tors. theta energy: -114.241 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: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1128.041205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.041205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.724333 (E_RNA) where: Base-Base interactions energy: -764.665 where: short stacking energy: -327.013 Base-Backbone interact. energy: -0.285 local terms energy: -368.774519 where: bonds (distance) C4'-P energy: -71.064 bonds (distance) P-C4' energy: -66.433 flat angles C4'-P-C4' energy: -73.567 flat angles P-C4'-P energy: -50.087 tors. eta vs tors. theta energy: -107.624 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: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1059.246157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.246157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.963610 (E_RNA) where: Base-Base interactions energy: -726.161 where: short stacking energy: -298.788 Base-Backbone interact. energy: -2.156 local terms energy: -337.646905 where: bonds (distance) C4'-P energy: -72.810 bonds (distance) P-C4' energy: -62.342 flat angles C4'-P-C4' energy: -72.377 flat angles P-C4'-P energy: -46.868 tors. eta vs tors. theta energy: -83.250 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: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1007.948321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.948321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.524961 (E_RNA) where: Base-Base interactions energy: -674.864 where: short stacking energy: -287.836 Base-Backbone interact. energy: -3.543 local terms energy: -331.118043 where: bonds (distance) C4'-P energy: -67.050 bonds (distance) P-C4' energy: -55.539 flat angles C4'-P-C4' energy: -70.214 flat angles P-C4'-P energy: -48.593 tors. eta vs tors. theta energy: -89.722 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -921.204298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.204298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.129161 (E_RNA) where: Base-Base interactions energy: -623.988 where: short stacking energy: -269.128 Base-Backbone interact. energy: -1.239 local terms energy: -301.901733 where: bonds (distance) C4'-P energy: -58.782 bonds (distance) P-C4' energy: -61.701 flat angles C4'-P-C4' energy: -64.054 flat angles P-C4'-P energy: -38.389 tors. eta vs tors. theta energy: -78.976 Dist. restrs. and SS energy: 5.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -923.036080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.036080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.070658 (E_RNA) where: Base-Base interactions energy: -628.750 where: short stacking energy: -279.343 Base-Backbone interact. energy: 0.352 local terms energy: -302.673286 where: bonds (distance) C4'-P energy: -60.016 bonds (distance) P-C4' energy: -56.842 flat angles C4'-P-C4' energy: -67.287 flat angles P-C4'-P energy: -43.307 tors. eta vs tors. theta energy: -75.222 Dist. restrs. and SS energy: 8.035 (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: 342 Temperature: 1.200000 Total energy: -846.497229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.497229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.339031 (E_RNA) where: Base-Base interactions energy: -570.581 where: short stacking energy: -229.679 Base-Backbone interact. energy: -1.754 local terms energy: -279.004757 where: bonds (distance) C4'-P energy: -53.559 bonds (distance) P-C4' energy: -66.457 flat angles C4'-P-C4' energy: -56.498 flat angles P-C4'-P energy: -42.048 tors. eta vs tors. theta energy: -60.443 Dist. restrs. and SS energy: 4.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -859.589296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.589296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.563103 (E_RNA) where: Base-Base interactions energy: -584.593 where: short stacking energy: -248.069 Base-Backbone interact. energy: -0.979 local terms energy: -274.991030 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -66.930 flat angles C4'-P-C4' energy: -66.828 flat angles P-C4'-P energy: -40.643 tors. eta vs tors. theta energy: -66.838 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: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -807.593488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.593488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.472536 (E_RNA) where: Base-Base interactions energy: -558.301 where: short stacking energy: -248.413 Base-Backbone interact. energy: 0.559 local terms energy: -250.730196 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -55.749 flat angles C4'-P-C4' energy: -52.502 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -68.238 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: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -705.831216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.831216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.030827 (E_RNA) where: Base-Base interactions energy: -494.651 where: short stacking energy: -211.129 Base-Backbone interact. energy: -0.909 local terms energy: -224.471349 where: bonds (distance) C4'-P energy: -34.197 bonds (distance) P-C4' energy: -59.747 flat angles C4'-P-C4' energy: -57.574 flat angles P-C4'-P energy: -31.928 tors. eta vs tors. theta energy: -41.025 Dist. restrs. and SS energy: 14.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1148.627101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.627101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.489609 (E_RNA) where: Base-Base interactions energy: -793.648 where: short stacking energy: -340.686 Base-Backbone interact. energy: -0.912 local terms energy: -360.929512 where: bonds (distance) C4'-P energy: -66.469 bonds (distance) P-C4' energy: -64.099 flat angles C4'-P-C4' energy: -75.901 flat angles P-C4'-P energy: -52.742 tors. eta vs tors. theta energy: -101.719 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: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1098.389524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.389524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.628451 (E_RNA) where: Base-Base interactions energy: -753.990 where: short stacking energy: -317.143 Base-Backbone interact. energy: -0.587 local terms energy: -350.050774 where: bonds (distance) C4'-P energy: -70.374 bonds (distance) P-C4' energy: -62.157 flat angles C4'-P-C4' energy: -73.664 flat angles P-C4'-P energy: -47.353 tors. eta vs tors. theta energy: -96.503 Dist. restrs. and SS energy: 6.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1113.835491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.835491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.201413 (E_RNA) where: Base-Base interactions energy: -773.415 where: short stacking energy: -342.109 Base-Backbone interact. energy: -0.734 local terms energy: -346.052751 where: bonds (distance) C4'-P energy: -60.505 bonds (distance) P-C4' energy: -54.977 flat angles C4'-P-C4' energy: -78.358 flat angles P-C4'-P energy: -47.148 tors. eta vs tors. theta energy: -105.064 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: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -992.532409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.532409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.517501 (E_RNA) where: Base-Base interactions energy: -677.992 where: short stacking energy: -297.884 Base-Backbone interact. energy: -0.507 local terms energy: -316.017620 where: bonds (distance) C4'-P energy: -71.915 bonds (distance) P-C4' energy: -54.301 flat angles C4'-P-C4' energy: -63.239 flat angles P-C4'-P energy: -41.579 tors. eta vs tors. theta energy: -84.984 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -953.849065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.849065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.315729 (E_RNA) where: Base-Base interactions energy: -651.491 where: short stacking energy: -276.818 Base-Backbone interact. energy: -0.675 local terms energy: -309.149406 where: bonds (distance) C4'-P energy: -61.099 bonds (distance) P-C4' energy: -63.512 flat angles C4'-P-C4' energy: -56.270 flat angles P-C4'-P energy: -48.254 tors. eta vs tors. theta energy: -80.015 Dist. restrs. and SS energy: 7.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -910.503988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.503988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.131691 (E_RNA) where: Base-Base interactions energy: -614.771 where: short stacking energy: -261.814 Base-Backbone interact. energy: -1.404 local terms energy: -300.956932 where: bonds (distance) C4'-P energy: -64.794 bonds (distance) P-C4' energy: -54.028 flat angles C4'-P-C4' energy: -70.999 flat angles P-C4'-P energy: -37.052 tors. eta vs tors. theta energy: -74.084 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: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -849.467762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.467762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.668468 (E_RNA) where: Base-Base interactions energy: -601.870 where: short stacking energy: -257.619 Base-Backbone interact. energy: 1.043 local terms energy: -251.840770 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -57.903 flat angles P-C4'-P energy: -40.703 tors. eta vs tors. theta energy: -62.397 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: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -814.501460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.501460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.211368 (E_RNA) where: Base-Base interactions energy: -549.100 where: short stacking energy: -231.024 Base-Backbone interact. energy: 0.176 local terms energy: -266.287352 where: bonds (distance) C4'-P energy: -53.525 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -58.123 flat angles P-C4'-P energy: -35.899 tors. eta vs tors. theta energy: -70.511 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: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -807.653759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.653759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.718029 (E_RNA) where: Base-Base interactions energy: -537.234 where: short stacking energy: -226.503 Base-Backbone interact. energy: -0.921 local terms energy: -272.562942 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -64.641 flat angles C4'-P-C4' energy: -70.362 flat angles P-C4'-P energy: -38.386 tors. eta vs tors. theta energy: -62.163 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -681.513915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.513915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.959505 (E_RNA) where: Base-Base interactions energy: -444.546 where: short stacking energy: -186.894 Base-Backbone interact. energy: -2.156 local terms energy: -242.257387 where: bonds (distance) C4'-P energy: -55.030 bonds (distance) P-C4' energy: -52.887 flat angles C4'-P-C4' energy: -56.281 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -39.702 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: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1173.115011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.115011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.526232 (E_RNA) where: Base-Base interactions energy: -803.360 where: short stacking energy: -337.059 Base-Backbone interact. energy: -2.070 local terms energy: -374.096047 where: bonds (distance) C4'-P energy: -73.312 bonds (distance) P-C4' energy: -64.421 flat angles C4'-P-C4' energy: -81.632 flat angles P-C4'-P energy: -48.256 tors. eta vs tors. theta energy: -106.475 Dist. restrs. and SS energy: 6.411 (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: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1100.650631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.650631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.079114 (E_RNA) where: Base-Base interactions energy: -771.740 where: short stacking energy: -333.315 Base-Backbone interact. energy: 0.640 local terms energy: -335.978475 where: bonds (distance) C4'-P energy: -59.129 bonds (distance) P-C4' energy: -66.375 flat angles C4'-P-C4' energy: -70.614 flat angles P-C4'-P energy: -44.672 tors. eta vs tors. theta energy: -95.188 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: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1090.720955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.720955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.712046 (E_RNA) where: Base-Base interactions energy: -770.781 where: short stacking energy: -325.231 Base-Backbone interact. energy: -0.595 local terms energy: -325.336463 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -67.676 flat angles C4'-P-C4' energy: -73.888 flat angles P-C4'-P energy: -43.645 tors. eta vs tors. theta energy: -97.573 Dist. restrs. and SS energy: 5.991 (S_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: 344 Temperature: 1.050000 Total energy: -1005.651791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.651791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.393357 (E_RNA) where: Base-Base interactions energy: -682.298 where: short stacking energy: -282.775 Base-Backbone interact. energy: 0.892 local terms energy: -325.987448 where: bonds (distance) C4'-P energy: -65.672 bonds (distance) P-C4' energy: -64.298 flat angles C4'-P-C4' energy: -65.700 flat angles P-C4'-P energy: -51.973 tors. eta vs tors. theta energy: -78.345 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: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -929.467244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.467244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.394500 (E_RNA) where: Base-Base interactions energy: -624.139 where: short stacking energy: -263.438 Base-Backbone interact. energy: -2.704 local terms energy: -309.551427 where: bonds (distance) C4'-P energy: -50.183 bonds (distance) P-C4' energy: -65.455 flat angles C4'-P-C4' energy: -64.451 flat angles P-C4'-P energy: -52.320 tors. eta vs tors. theta energy: -77.143 Dist. restrs. and SS energy: 6.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -922.584697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.584697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.870460 (E_RNA) where: Base-Base interactions energy: -624.949 where: short stacking energy: -269.355 Base-Backbone interact. energy: -0.876 local terms energy: -303.045662 where: bonds (distance) C4'-P energy: -63.531 bonds (distance) P-C4' energy: -61.743 flat angles C4'-P-C4' energy: -60.912 flat angles P-C4'-P energy: -46.494 tors. eta vs tors. theta energy: -70.365 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: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -847.187864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.187864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.185376 (E_RNA) where: Base-Base interactions energy: -572.616 where: short stacking energy: -244.683 Base-Backbone interact. energy: -1.707 local terms energy: -276.861739 where: bonds (distance) C4'-P energy: -53.554 bonds (distance) P-C4' energy: -56.915 flat angles C4'-P-C4' energy: -66.493 flat angles P-C4'-P energy: -39.070 tors. eta vs tors. theta energy: -60.829 Dist. restrs. and SS energy: 3.998 (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: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -836.494598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.494598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.111248 (E_RNA) where: Base-Base interactions energy: -569.634 where: short stacking energy: -235.737 Base-Backbone interact. energy: -0.905 local terms energy: -266.572936 where: bonds (distance) C4'-P energy: -61.360 bonds (distance) P-C4' energy: -50.583 flat angles C4'-P-C4' energy: -58.244 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -61.803 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: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -803.279577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.279577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.089000 (E_RNA) where: Base-Base interactions energy: -533.601 where: short stacking energy: -235.577 Base-Backbone interact. energy: -3.678 local terms energy: -266.810868 where: bonds (distance) C4'-P energy: -53.846 bonds (distance) P-C4' energy: -54.681 flat angles C4'-P-C4' energy: -53.298 flat angles P-C4'-P energy: -38.903 tors. eta vs tors. theta energy: -66.083 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -704.271796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.271796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.063874 (E_RNA) where: Base-Base interactions energy: -474.944 where: short stacking energy: -183.270 Base-Backbone interact. energy: -0.880 local terms energy: -233.239530 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -58.382 flat angles C4'-P-C4' energy: -55.213 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 4.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1168.723982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.723982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.160409 (E_RNA) where: Base-Base interactions energy: -820.516 where: short stacking energy: -354.438 Base-Backbone interact. energy: -0.155 local terms energy: -354.489422 where: bonds (distance) C4'-P energy: -60.527 bonds (distance) P-C4' energy: -62.760 flat angles C4'-P-C4' energy: -71.644 flat angles P-C4'-P energy: -48.443 tors. eta vs tors. theta energy: -111.115 Dist. restrs. and SS energy: 6.436 (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: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1117.476426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.476426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.132953 (E_RNA) where: Base-Base interactions energy: -796.422 where: short stacking energy: -326.223 Base-Backbone interact. energy: -0.680 local terms energy: -326.030777 where: bonds (distance) C4'-P energy: -50.700 bonds (distance) P-C4' energy: -63.590 flat angles C4'-P-C4' energy: -71.702 flat angles P-C4'-P energy: -50.528 tors. eta vs tors. theta energy: -89.511 Dist. restrs. and SS energy: 5.657 (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: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1055.451144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.451144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.175181 (E_RNA) where: Base-Base interactions energy: -731.099 where: short stacking energy: -304.664 Base-Backbone interact. energy: 1.061 local terms energy: -332.137380 where: bonds (distance) C4'-P energy: -63.705 bonds (distance) P-C4' energy: -58.544 flat angles C4'-P-C4' energy: -78.171 flat angles P-C4'-P energy: -47.822 tors. eta vs tors. theta energy: -83.896 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: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -996.291558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.291558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.344549 (E_RNA) where: Base-Base interactions energy: -687.846 where: short stacking energy: -279.949 Base-Backbone interact. energy: -0.265 local terms energy: -310.233401 where: bonds (distance) C4'-P energy: -53.202 bonds (distance) P-C4' energy: -68.950 flat angles C4'-P-C4' energy: -59.587 flat angles P-C4'-P energy: -46.583 tors. eta vs tors. theta energy: -81.912 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: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -954.390828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.390828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.764361 (E_RNA) where: Base-Base interactions energy: -641.691 where: short stacking energy: -299.916 Base-Backbone interact. energy: 1.887 local terms energy: -317.960678 where: bonds (distance) C4'-P energy: -60.564 bonds (distance) P-C4' energy: -56.554 flat angles C4'-P-C4' energy: -77.521 flat angles P-C4'-P energy: -41.799 tors. eta vs tors. theta energy: -81.522 Dist. restrs. and SS energy: 3.374 (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: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -920.520126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.520126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.275773 (E_RNA) where: Base-Base interactions energy: -615.797 where: short stacking energy: -276.475 Base-Backbone interact. energy: -0.439 local terms energy: -311.040000 where: bonds (distance) C4'-P energy: -56.894 bonds (distance) P-C4' energy: -61.755 flat angles C4'-P-C4' energy: -63.327 flat angles P-C4'-P energy: -51.978 tors. eta vs tors. theta energy: -77.087 Dist. restrs. and SS energy: 6.756 (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: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -842.949597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.949597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.033600 (E_RNA) where: Base-Base interactions energy: -574.163 where: short stacking energy: -239.781 Base-Backbone interact. energy: -0.493 local terms energy: -270.377110 where: bonds (distance) C4'-P energy: -43.142 bonds (distance) P-C4' energy: -66.436 flat angles C4'-P-C4' energy: -62.063 flat angles P-C4'-P energy: -43.671 tors. eta vs tors. theta energy: -55.065 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -818.537960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.537960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.358607 (E_RNA) where: Base-Base interactions energy: -573.811 where: short stacking energy: -226.055 Base-Backbone interact. energy: -1.683 local terms energy: -244.865474 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -45.370 flat angles C4'-P-C4' energy: -55.869 flat angles P-C4'-P energy: -37.588 tors. eta vs tors. theta energy: -62.441 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: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -758.708650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.708650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.701461 (E_RNA) where: Base-Base interactions energy: -519.914 where: short stacking energy: -200.470 Base-Backbone interact. energy: 1.461 local terms energy: -241.249416 where: bonds (distance) C4'-P energy: -56.202 bonds (distance) P-C4' energy: -53.669 flat angles C4'-P-C4' energy: -51.252 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -660.212336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.212336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.857840 (E_RNA) where: Base-Base interactions energy: -441.539 where: short stacking energy: -194.872 Base-Backbone interact. energy: 0.754 local terms energy: -234.072153 where: bonds (distance) C4'-P energy: -46.881 bonds (distance) P-C4' energy: -50.580 flat angles C4'-P-C4' energy: -58.612 flat angles P-C4'-P energy: -40.428 tors. eta vs tors. theta energy: -37.570 Dist. restrs. and SS energy: 14.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1179.151797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.151797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.957334 (E_RNA) where: Base-Base interactions energy: -814.213 where: short stacking energy: -348.957 Base-Backbone interact. energy: -0.812 local terms energy: -368.931698 where: bonds (distance) C4'-P energy: -66.897 bonds (distance) P-C4' energy: -63.530 flat angles C4'-P-C4' energy: -75.750 flat angles P-C4'-P energy: -53.468 tors. eta vs tors. theta energy: -109.287 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: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1117.339303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.339303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.660764 (E_RNA) where: Base-Base interactions energy: -781.727 where: short stacking energy: -321.222 Base-Backbone interact. energy: -0.893 local terms energy: -341.040229 where: bonds (distance) C4'-P energy: -68.766 bonds (distance) P-C4' energy: -69.169 flat angles C4'-P-C4' energy: -68.877 flat angles P-C4'-P energy: -44.278 tors. eta vs tors. theta energy: -89.950 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: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1068.512677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.512677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.266022 (E_RNA) where: Base-Base interactions energy: -734.082 where: short stacking energy: -317.879 Base-Backbone interact. energy: -0.504 local terms energy: -340.680669 where: bonds (distance) C4'-P energy: -61.646 bonds (distance) P-C4' energy: -56.355 flat angles C4'-P-C4' energy: -75.621 flat angles P-C4'-P energy: -50.165 tors. eta vs tors. theta energy: -96.893 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: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -996.779341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.779341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.681009 (E_RNA) where: Base-Base interactions energy: -683.530 where: short stacking energy: -280.958 Base-Backbone interact. energy: 0.631 local terms energy: -315.782180 where: bonds (distance) C4'-P energy: -54.302 bonds (distance) P-C4' energy: -63.867 flat angles C4'-P-C4' energy: -69.926 flat angles P-C4'-P energy: -40.776 tors. eta vs tors. theta energy: -86.912 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: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -931.190376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.190376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.619601 (E_RNA) where: Base-Base interactions energy: -628.236 where: short stacking energy: -262.615 Base-Backbone interact. energy: -0.379 local terms energy: -308.004536 where: bonds (distance) C4'-P energy: -62.437 bonds (distance) P-C4' energy: -57.052 flat angles C4'-P-C4' energy: -63.808 flat angles P-C4'-P energy: -50.388 tors. eta vs tors. theta energy: -74.319 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: 6, replica: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -927.139996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.139996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.150804 (E_RNA) where: Base-Base interactions energy: -638.831 where: short stacking energy: -266.993 Base-Backbone interact. energy: -1.187 local terms energy: -294.132643 where: bonds (distance) C4'-P energy: -51.969 bonds (distance) P-C4' energy: -61.016 flat angles C4'-P-C4' energy: -62.433 flat angles P-C4'-P energy: -46.605 tors. eta vs tors. theta energy: -72.110 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: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -831.087280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.087280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.686514 (E_RNA) where: Base-Base interactions energy: -556.701 where: short stacking energy: -229.627 Base-Backbone interact. energy: -1.532 local terms energy: -274.453910 where: bonds (distance) C4'-P energy: -51.171 bonds (distance) P-C4' energy: -66.408 flat angles C4'-P-C4' energy: -55.919 flat angles P-C4'-P energy: -47.799 tors. eta vs tors. theta energy: -53.157 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: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -816.605676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.605676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.480447 (E_RNA) where: Base-Base interactions energy: -558.015 where: short stacking energy: -230.693 Base-Backbone interact. energy: 2.850 local terms energy: -263.315404 where: bonds (distance) C4'-P energy: -57.573 bonds (distance) P-C4' energy: -61.201 flat angles C4'-P-C4' energy: -48.474 flat angles P-C4'-P energy: -37.366 tors. eta vs tors. theta energy: -58.701 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: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -727.771035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.771035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.203900 (E_RNA) where: Base-Base interactions energy: -496.187 where: short stacking energy: -203.959 Base-Backbone interact. energy: -0.894 local terms energy: -240.122588 where: bonds (distance) C4'-P energy: -49.485 bonds (distance) P-C4' energy: -59.766 flat angles C4'-P-C4' energy: -57.477 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 9.433 (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: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -721.375201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.375201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.327187 (E_RNA) where: Base-Base interactions energy: -494.205 where: short stacking energy: -207.733 Base-Backbone interact. energy: -1.371 local terms energy: -232.751387 where: bonds (distance) C4'-P energy: -38.422 bonds (distance) P-C4' energy: -57.760 flat angles C4'-P-C4' energy: -53.935 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -50.613 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: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1175.192315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.192315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.723279 (E_RNA) where: Base-Base interactions energy: -809.789 where: short stacking energy: -356.991 Base-Backbone interact. energy: -1.048 local terms energy: -370.886529 where: bonds (distance) C4'-P energy: -65.974 bonds (distance) P-C4' energy: -58.566 flat angles C4'-P-C4' energy: -83.235 flat angles P-C4'-P energy: -52.550 tors. eta vs tors. theta energy: -110.561 Dist. restrs. and SS energy: 6.531 (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: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1133.864699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.864699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.391102 (E_RNA) where: Base-Base interactions energy: -794.401 where: short stacking energy: -323.567 Base-Backbone interact. energy: -0.474 local terms energy: -345.516908 where: bonds (distance) C4'-P energy: -60.180 bonds (distance) P-C4' energy: -63.944 flat angles C4'-P-C4' energy: -69.570 flat angles P-C4'-P energy: -51.849 tors. eta vs tors. theta energy: -99.973 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: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1082.053200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.053200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.510863 (E_RNA) where: Base-Base interactions energy: -758.548 where: short stacking energy: -332.245 Base-Backbone interact. energy: -1.070 local terms energy: -328.892856 where: bonds (distance) C4'-P energy: -51.528 bonds (distance) P-C4' energy: -61.441 flat angles C4'-P-C4' energy: -69.676 flat angles P-C4'-P energy: -51.323 tors. eta vs tors. theta energy: -94.925 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: 347 Temperature: 1.050000 Total energy: -1005.239055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.239055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.131246 (E_RNA) where: Base-Base interactions energy: -701.772 where: short stacking energy: -304.295 Base-Backbone interact. energy: -1.160 local terms energy: -304.199245 where: bonds (distance) C4'-P energy: -55.031 bonds (distance) P-C4' energy: -52.049 flat angles C4'-P-C4' energy: -61.535 flat angles P-C4'-P energy: -46.884 tors. eta vs tors. theta energy: -88.700 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: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -919.645845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.645845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.719769 (E_RNA) where: Base-Base interactions energy: -625.346 where: short stacking energy: -262.021 Base-Backbone interact. energy: -1.204 local terms energy: -299.169855 where: bonds (distance) C4'-P energy: -63.453 bonds (distance) P-C4' energy: -69.299 flat angles C4'-P-C4' energy: -65.427 flat angles P-C4'-P energy: -41.710 tors. eta vs tors. theta energy: -59.282 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: 6, replica: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -940.739740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.739740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.649868 (E_RNA) where: Base-Base interactions energy: -645.520 where: short stacking energy: -269.890 Base-Backbone interact. energy: -0.440 local terms energy: -300.689599 where: bonds (distance) C4'-P energy: -58.424 bonds (distance) P-C4' energy: -58.355 flat angles C4'-P-C4' energy: -69.476 flat angles P-C4'-P energy: -39.185 tors. eta vs tors. theta energy: -75.250 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: 7, replica: 6 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -830.733890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.733890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.126304 (E_RNA) where: Base-Base interactions energy: -566.744 where: short stacking energy: -242.764 Base-Backbone interact. energy: -1.590 local terms energy: -262.792495 where: bonds (distance) C4'-P energy: -48.706 bonds (distance) P-C4' energy: -54.692 flat angles C4'-P-C4' energy: -50.848 flat angles P-C4'-P energy: -40.908 tors. eta vs tors. theta energy: -67.639 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: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -858.324120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.324120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.263902 (E_RNA) where: Base-Base interactions energy: -574.176 where: short stacking energy: -236.014 Base-Backbone interact. energy: -2.464 local terms energy: -284.623811 where: bonds (distance) C4'-P energy: -63.408 bonds (distance) P-C4' energy: -55.883 flat angles C4'-P-C4' energy: -63.662 flat angles P-C4'-P energy: -32.208 tors. eta vs tors. theta energy: -69.464 Dist. restrs. and SS energy: 2.940 (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: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -716.182733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.182733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.196650 (E_RNA) where: Base-Base interactions energy: -493.757 where: short stacking energy: -195.741 Base-Backbone interact. energy: 1.809 local terms energy: -234.248763 where: bonds (distance) C4'-P energy: -60.033 bonds (distance) P-C4' energy: -50.547 flat angles C4'-P-C4' energy: -52.775 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -44.300 Dist. restrs. and SS energy: 10.014 (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: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -730.085750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.085750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.758639 (E_RNA) where: Base-Base interactions energy: -475.952 where: short stacking energy: -196.331 Base-Backbone interact. energy: -0.060 local terms energy: -258.746376 where: bonds (distance) C4'-P energy: -63.567 bonds (distance) P-C4' energy: -50.544 flat angles C4'-P-C4' energy: -63.971 flat angles P-C4'-P energy: -47.437 tors. eta vs tors. theta energy: -33.228 Dist. restrs. and SS energy: 4.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1184.014738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.014738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.669199 (E_RNA) where: Base-Base interactions energy: -812.920 where: short stacking energy: -347.582 Base-Backbone interact. energy: 0.338 local terms energy: -377.087138 where: bonds (distance) C4'-P energy: -68.957 bonds (distance) P-C4' energy: -65.995 flat angles C4'-P-C4' energy: -75.911 flat angles P-C4'-P energy: -59.084 tors. eta vs tors. theta energy: -107.140 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: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1111.617372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.617372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.932268 (E_RNA) where: Base-Base interactions energy: -768.526 where: short stacking energy: -342.601 Base-Backbone interact. energy: 0.237 local terms energy: -350.643410 where: bonds (distance) C4'-P energy: -68.126 bonds (distance) P-C4' energy: -62.121 flat angles C4'-P-C4' energy: -74.107 flat angles P-C4'-P energy: -50.208 tors. eta vs tors. theta energy: -96.081 Dist. restrs. and SS energy: 7.315 (S_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: 348 Temperature: 1.000000 Total energy: -1104.148506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.148506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.900274 (E_RNA) where: Base-Base interactions energy: -778.296 where: short stacking energy: -325.131 Base-Backbone interact. energy: -2.058 local terms energy: -330.546360 where: bonds (distance) C4'-P energy: -57.616 bonds (distance) P-C4' energy: -64.764 flat angles C4'-P-C4' energy: -70.544 flat angles P-C4'-P energy: -52.751 tors. eta vs tors. theta energy: -84.870 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: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1023.746354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.746354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.856427 (E_RNA) where: Base-Base interactions energy: -688.059 where: short stacking energy: -306.826 Base-Backbone interact. energy: 0.972 local terms energy: -337.769434 where: bonds (distance) C4'-P energy: -65.005 bonds (distance) P-C4' energy: -64.824 flat angles C4'-P-C4' energy: -68.135 flat angles P-C4'-P energy: -39.975 tors. eta vs tors. theta energy: -99.830 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -948.881366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.881366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.536315 (E_RNA) where: Base-Base interactions energy: -652.046 where: short stacking energy: -274.471 Base-Backbone interact. energy: -2.321 local terms energy: -301.169595 where: bonds (distance) C4'-P energy: -57.168 bonds (distance) P-C4' energy: -58.538 flat angles C4'-P-C4' energy: -68.611 flat angles P-C4'-P energy: -44.292 tors. eta vs tors. theta energy: -72.561 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: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -904.138402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.138402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.565754 (E_RNA) where: Base-Base interactions energy: -615.044 where: short stacking energy: -256.982 Base-Backbone interact. energy: 2.226 local terms energy: -297.746966 where: bonds (distance) C4'-P energy: -56.732 bonds (distance) P-C4' energy: -58.455 flat angles C4'-P-C4' energy: -60.847 flat angles P-C4'-P energy: -44.156 tors. eta vs tors. theta energy: -77.557 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: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -882.405596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.405596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.176511 (E_RNA) where: Base-Base interactions energy: -594.219 where: short stacking energy: -244.326 Base-Backbone interact. energy: -0.493 local terms energy: -288.464111 where: bonds (distance) C4'-P energy: -49.703 bonds (distance) P-C4' energy: -65.356 flat angles C4'-P-C4' energy: -66.326 flat angles P-C4'-P energy: -45.639 tors. eta vs tors. theta energy: -61.441 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. 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: -789.960125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.960125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.019067 (E_RNA) where: Base-Base interactions energy: -533.661 where: short stacking energy: -220.972 Base-Backbone interact. energy: -0.204 local terms energy: -257.154080 where: bonds (distance) C4'-P energy: -43.271 bonds (distance) P-C4' energy: -53.422 flat angles C4'-P-C4' energy: -60.669 flat angles P-C4'-P energy: -44.117 tors. eta vs tors. theta energy: -55.674 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: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -738.100261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.100261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.585833 (E_RNA) where: Base-Base interactions energy: -497.960 where: short stacking energy: -217.146 Base-Backbone interact. energy: -2.333 local terms energy: -249.292418 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -58.288 flat angles C4'-P-C4' energy: -62.878 flat angles P-C4'-P energy: -34.892 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 11.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -720.060358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.060358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.298926 (E_RNA) where: Base-Base interactions energy: -492.846 where: short stacking energy: -204.452 Base-Backbone interact. energy: -0.669 local terms energy: -229.784057 where: bonds (distance) C4'-P energy: -48.091 bonds (distance) P-C4' energy: -50.929 flat angles C4'-P-C4' energy: -59.218 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -43.981 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1150.886553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.886553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.877574 (E_RNA) where: Base-Base interactions energy: -798.496 where: short stacking energy: -323.561 Base-Backbone interact. energy: -1.942 local terms energy: -357.439750 where: bonds (distance) C4'-P energy: -69.013 bonds (distance) P-C4' energy: -64.191 flat angles C4'-P-C4' energy: -73.707 flat angles P-C4'-P energy: -49.606 tors. eta vs tors. theta energy: -100.922 Dist. restrs. and SS energy: 6.991 (S_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: 349 Temperature: 0.950000 Total energy: -1124.036652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.036652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.318873 (E_RNA) where: Base-Base interactions energy: -771.791 where: short stacking energy: -345.738 Base-Backbone interact. energy: -0.209 local terms energy: -358.319038 where: bonds (distance) C4'-P energy: -67.012 bonds (distance) P-C4' energy: -60.552 flat angles C4'-P-C4' energy: -78.101 flat angles P-C4'-P energy: -48.870 tors. eta vs tors. theta energy: -103.785 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: 3, replica: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1088.430819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.430819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.997976 (E_RNA) where: Base-Base interactions energy: -742.154 where: short stacking energy: -303.567 Base-Backbone interact. energy: -1.497 local terms energy: -346.346836 where: bonds (distance) C4'-P energy: -65.877 bonds (distance) P-C4' energy: -62.632 flat angles C4'-P-C4' energy: -72.474 flat angles P-C4'-P energy: -53.187 tors. eta vs tors. theta energy: -92.177 Dist. restrs. and SS energy: 1.567 (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: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -993.613275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.613275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.886155 (E_RNA) where: Base-Base interactions energy: -670.369 where: short stacking energy: -287.605 Base-Backbone interact. energy: -1.275 local terms energy: -324.242505 where: bonds (distance) C4'-P energy: -65.028 bonds (distance) P-C4' energy: -65.767 flat angles C4'-P-C4' energy: -64.782 flat angles P-C4'-P energy: -40.833 tors. eta vs tors. theta energy: -87.832 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: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -975.825264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.825264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.434743 (E_RNA) where: Base-Base interactions energy: -660.639 where: short stacking energy: -298.713 Base-Backbone interact. energy: -1.180 local terms energy: -320.615319 where: bonds (distance) C4'-P energy: -60.323 bonds (distance) P-C4' energy: -54.946 flat angles C4'-P-C4' energy: -69.976 flat angles P-C4'-P energy: -46.899 tors. eta vs tors. theta energy: -88.471 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: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -921.114016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.114016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.509273 (E_RNA) where: Base-Base interactions energy: -630.200 where: short stacking energy: -269.836 Base-Backbone interact. energy: 1.960 local terms energy: -299.269830 where: bonds (distance) C4'-P energy: -66.456 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -66.679 flat angles P-C4'-P energy: -53.006 tors. eta vs tors. theta energy: -70.701 Dist. restrs. and SS energy: 6.395 (S_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: -883.992736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.992736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.968383 (E_RNA) where: Base-Base interactions energy: -603.383 where: short stacking energy: -246.592 Base-Backbone interact. energy: -2.371 local terms energy: -279.214527 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -58.525 flat angles C4'-P-C4' energy: -67.907 flat angles P-C4'-P energy: -37.993 tors. eta vs tors. theta energy: -71.085 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. 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: -819.858742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.858742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.156913 (E_RNA) where: Base-Base interactions energy: -547.762 where: short stacking energy: -235.206 Base-Backbone interact. energy: -0.506 local terms energy: -272.889024 where: bonds (distance) C4'-P energy: -58.302 bonds (distance) P-C4' energy: -54.684 flat angles C4'-P-C4' energy: -65.541 flat angles P-C4'-P energy: -37.083 tors. eta vs tors. theta energy: -57.280 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: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -723.099269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.099269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.657015 (E_RNA) where: Base-Base interactions energy: -480.500 where: short stacking energy: -195.667 Base-Backbone interact. energy: -0.822 local terms energy: -246.335218 where: bonds (distance) C4'-P energy: -57.812 bonds (distance) P-C4' energy: -54.443 flat angles C4'-P-C4' energy: -46.179 flat angles P-C4'-P energy: -39.948 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 4.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -749.000603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.000603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.434067 (E_RNA) where: Base-Base interactions energy: -511.742 where: short stacking energy: -222.733 Base-Backbone interact. energy: -0.922 local terms energy: -236.769471 where: bonds (distance) C4'-P energy: -40.279 bonds (distance) P-C4' energy: -56.478 flat angles C4'-P-C4' energy: -54.371 flat angles P-C4'-P energy: -33.984 tors. eta vs tors. theta energy: -51.659 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: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1156.465572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.465572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.551034 (E_RNA) where: Base-Base interactions energy: -804.056 where: short stacking energy: -339.633 Base-Backbone interact. energy: -1.527 local terms energy: -356.967870 where: bonds (distance) C4'-P energy: -61.964 bonds (distance) P-C4' energy: -62.532 flat angles C4'-P-C4' energy: -78.044 flat angles P-C4'-P energy: -53.054 tors. eta vs tors. theta energy: -101.374 Dist. restrs. and SS energy: 6.085 (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: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1132.227040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.227040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.780712 (E_RNA) where: Base-Base interactions energy: -780.853 where: short stacking energy: -332.672 Base-Backbone interact. energy: 0.030 local terms energy: -357.957733 where: bonds (distance) C4'-P energy: -58.224 bonds (distance) P-C4' energy: -62.768 flat angles C4'-P-C4' energy: -80.173 flat angles P-C4'-P energy: -57.558 tors. eta vs tors. theta energy: -99.233 Dist. restrs. and SS energy: 6.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1069.011353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.011353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.611446 (E_RNA) where: Base-Base interactions energy: -726.548 where: short stacking energy: -298.469 Base-Backbone interact. energy: -1.987 local terms energy: -342.076437 where: bonds (distance) C4'-P energy: -69.735 bonds (distance) P-C4' energy: -77.359 flat angles C4'-P-C4' energy: -59.948 flat angles P-C4'-P energy: -47.144 tors. eta vs tors. theta energy: -87.891 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1008.237545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.237545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.960471 (E_RNA) where: Base-Base interactions energy: -712.596 where: short stacking energy: -291.177 Base-Backbone interact. energy: 0.531 local terms energy: -297.895749 where: bonds (distance) C4'-P energy: -52.582 bonds (distance) P-C4' energy: -53.799 flat angles C4'-P-C4' energy: -66.761 flat angles P-C4'-P energy: -38.771 tors. eta vs tors. theta energy: -85.982 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: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -951.228988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.228988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.375989 (E_RNA) where: Base-Base interactions energy: -657.450 where: short stacking energy: -281.105 Base-Backbone interact. energy: -0.329 local terms energy: -298.597488 where: bonds (distance) C4'-P energy: -57.712 bonds (distance) P-C4' energy: -55.316 flat angles C4'-P-C4' energy: -60.656 flat angles P-C4'-P energy: -46.519 tors. eta vs tors. theta energy: -78.395 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: 6, replica: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -929.692782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.692782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.737332 (E_RNA) where: Base-Base interactions energy: -638.119 where: short stacking energy: -265.945 Base-Backbone interact. energy: -0.548 local terms energy: -299.070931 where: bonds (distance) C4'-P energy: -44.265 bonds (distance) P-C4' energy: -59.910 flat angles C4'-P-C4' energy: -70.855 flat angles P-C4'-P energy: -38.885 tors. eta vs tors. theta energy: -85.155 Dist. restrs. and SS energy: 8.045 (S_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: -848.674518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.674518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.598742 (E_RNA) where: Base-Base interactions energy: -574.064 where: short stacking energy: -251.013 Base-Backbone interact. energy: 1.146 local terms energy: -277.681541 where: bonds (distance) C4'-P energy: -55.745 bonds (distance) P-C4' energy: -66.353 flat angles C4'-P-C4' energy: -59.930 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -65.744 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: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -844.112651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.112651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.260073 (E_RNA) where: Base-Base interactions energy: -579.753 where: short stacking energy: -225.901 Base-Backbone interact. energy: -0.552 local terms energy: -264.955159 where: bonds (distance) C4'-P energy: -55.200 bonds (distance) P-C4' energy: -47.064 flat angles C4'-P-C4' energy: -66.778 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -60.157 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: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -762.896370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.896370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.060280 (E_RNA) where: Base-Base interactions energy: -520.170 where: short stacking energy: -228.150 Base-Backbone interact. energy: 2.983 local terms energy: -247.873496 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -61.563 flat angles C4'-P-C4' energy: -62.094 flat angles P-C4'-P energy: -34.486 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -693.087628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.087628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.168245 (E_RNA) where: Base-Base interactions energy: -474.027 where: short stacking energy: -201.201 Base-Backbone interact. energy: 0.309 local terms energy: -223.449440 where: bonds (distance) C4'-P energy: -47.449 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -57.615 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -41.952 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: 351 Temperature: 0.900000 Total energy: -1176.409340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.409340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.044745 (E_RNA) where: Base-Base interactions energy: -829.024 where: short stacking energy: -347.635 Base-Backbone interact. energy: -0.594 local terms energy: -353.427332 where: bonds (distance) C4'-P energy: -58.502 bonds (distance) P-C4' energy: -63.988 flat angles C4'-P-C4' energy: -72.294 flat angles P-C4'-P energy: -53.114 tors. eta vs tors. theta energy: -105.530 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: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1128.668608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.668608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.222019 (E_RNA) where: Base-Base interactions energy: -779.107 where: short stacking energy: -329.989 Base-Backbone interact. energy: -0.803 local terms energy: -354.311565 where: bonds (distance) C4'-P energy: -58.641 bonds (distance) P-C4' energy: -67.563 flat angles C4'-P-C4' energy: -73.024 flat angles P-C4'-P energy: -57.412 tors. eta vs tors. theta energy: -97.672 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: 3, replica: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1085.410056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.410056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.278028 (E_RNA) where: Base-Base interactions energy: -753.099 where: short stacking energy: -327.902 Base-Backbone interact. energy: -0.985 local terms energy: -332.194520 where: bonds (distance) C4'-P energy: -65.082 bonds (distance) P-C4' energy: -51.281 flat angles C4'-P-C4' energy: -74.246 flat angles P-C4'-P energy: -44.244 tors. eta vs tors. theta energy: -97.343 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -977.124569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.124569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.439387 (E_RNA) where: Base-Base interactions energy: -642.299 where: short stacking energy: -289.938 Base-Backbone interact. energy: -1.368 local terms energy: -338.772603 where: bonds (distance) C4'-P energy: -58.523 bonds (distance) P-C4' energy: -65.003 flat angles C4'-P-C4' energy: -74.433 flat angles P-C4'-P energy: -53.875 tors. eta vs tors. theta energy: -86.938 Dist. restrs. and SS energy: 5.315 (S_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: 351 Temperature: 1.100000 Total energy: -983.739214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.739214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.896692 (E_RNA) where: Base-Base interactions energy: -678.209 where: short stacking energy: -284.485 Base-Backbone interact. energy: -0.057 local terms energy: -306.630146 where: bonds (distance) C4'-P energy: -52.878 bonds (distance) P-C4' energy: -61.110 flat angles C4'-P-C4' energy: -62.200 flat angles P-C4'-P energy: -45.583 tors. eta vs tors. theta energy: -84.860 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: 6, replica: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -940.609692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.609692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.711018 (E_RNA) where: Base-Base interactions energy: -645.804 where: short stacking energy: -284.403 Base-Backbone interact. energy: 0.184 local terms energy: -302.091630 where: bonds (distance) C4'-P energy: -51.771 bonds (distance) P-C4' energy: -56.227 flat angles C4'-P-C4' energy: -64.626 flat angles P-C4'-P energy: -48.162 tors. eta vs tors. theta energy: -81.305 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: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -848.582353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.582353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.854298 (E_RNA) where: Base-Base interactions energy: -583.314 where: short stacking energy: -228.922 Base-Backbone interact. energy: 5.820 local terms energy: -271.359618 where: bonds (distance) C4'-P energy: -53.173 bonds (distance) P-C4' energy: -56.194 flat angles C4'-P-C4' energy: -53.770 flat angles P-C4'-P energy: -49.889 tors. eta vs tors. theta energy: -58.334 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: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -850.123992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.123992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.433778 (E_RNA) where: Base-Base interactions energy: -580.347 where: short stacking energy: -246.113 Base-Backbone interact. energy: 0.004 local terms energy: -271.090320 where: bonds (distance) C4'-P energy: -63.086 bonds (distance) P-C4' energy: -51.643 flat angles C4'-P-C4' energy: -57.879 flat angles P-C4'-P energy: -36.961 tors. eta vs tors. theta energy: -61.520 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: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -724.665126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.665126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.024451 (E_RNA) where: Base-Base interactions energy: -482.509 where: short stacking energy: -214.726 Base-Backbone interact. energy: 0.491 local terms energy: -249.005810 where: bonds (distance) C4'-P energy: -49.586 bonds (distance) P-C4' energy: -56.488 flat angles C4'-P-C4' energy: -65.359 flat angles P-C4'-P energy: -33.850 tors. eta vs tors. theta energy: -43.722 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: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -709.098207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.098207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.561702 (E_RNA) where: Base-Base interactions energy: -483.443 where: short stacking energy: -207.828 Base-Backbone interact. energy: 2.022 local terms energy: -234.140997 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -49.408 flat angles C4'-P-C4' energy: -56.166 flat angles P-C4'-P energy: -45.205 tors. eta vs tors. theta energy: -44.954 Dist. restrs. and SS energy: 6.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1165.107392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.107392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.741567 (E_RNA) where: Base-Base interactions energy: -805.803 where: short stacking energy: -343.027 Base-Backbone interact. energy: -2.552 local terms energy: -363.386538 where: bonds (distance) C4'-P energy: -53.262 bonds (distance) P-C4' energy: -67.927 flat angles C4'-P-C4' energy: -79.856 flat angles P-C4'-P energy: -59.673 tors. eta vs tors. theta energy: -102.670 Dist. restrs. and SS energy: 6.634 (S_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: 352 Temperature: 0.950000 Total energy: -1129.245008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.245008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.272351 (E_RNA) where: Base-Base interactions energy: -796.088 where: short stacking energy: -321.354 Base-Backbone interact. energy: -1.257 local terms energy: -338.927463 where: bonds (distance) C4'-P energy: -58.162 bonds (distance) P-C4' energy: -64.608 flat angles C4'-P-C4' energy: -66.449 flat angles P-C4'-P energy: -53.139 tors. eta vs tors. theta energy: -96.570 Dist. restrs. and SS energy: 7.027 (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: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1096.948714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.948714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.632359 (E_RNA) where: Base-Base interactions energy: -771.037 where: short stacking energy: -314.738 Base-Backbone interact. energy: -0.322 local terms energy: -327.274227 where: bonds (distance) C4'-P energy: -62.228 bonds (distance) P-C4' energy: -65.766 flat angles C4'-P-C4' energy: -68.121 flat angles P-C4'-P energy: -41.479 tors. eta vs tors. theta energy: -89.680 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: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1007.481088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.481088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.696256 (E_RNA) where: Base-Base interactions energy: -671.984 where: short stacking energy: -303.656 Base-Backbone interact. energy: -0.833 local terms energy: -340.878494 where: bonds (distance) C4'-P energy: -62.901 bonds (distance) P-C4' energy: -59.960 flat angles C4'-P-C4' energy: -72.405 flat angles P-C4'-P energy: -49.139 tors. eta vs tors. theta energy: -96.473 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: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -960.225651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.225651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.131611 (E_RNA) where: Base-Base interactions energy: -657.220 where: short stacking energy: -254.031 Base-Backbone interact. energy: 0.436 local terms energy: -305.347419 where: bonds (distance) C4'-P energy: -61.251 bonds (distance) P-C4' energy: -61.860 flat angles C4'-P-C4' energy: -64.330 flat angles P-C4'-P energy: -45.934 tors. eta vs tors. theta energy: -71.972 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: 6, replica: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -944.095907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.095907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.467957 (E_RNA) where: Base-Base interactions energy: -643.549 where: short stacking energy: -289.291 Base-Backbone interact. energy: 1.438 local terms energy: -308.356489 where: bonds (distance) C4'-P energy: -58.221 bonds (distance) P-C4' energy: -54.262 flat angles C4'-P-C4' energy: -67.744 flat angles P-C4'-P energy: -41.776 tors. eta vs tors. theta energy: -86.354 Dist. restrs. and SS energy: 6.372 (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: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -835.396086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.396086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.115974 (E_RNA) where: Base-Base interactions energy: -548.432 where: short stacking energy: -247.807 Base-Backbone interact. energy: 1.790 local terms energy: -289.474226 where: bonds (distance) C4'-P energy: -56.831 bonds (distance) P-C4' energy: -50.436 flat angles C4'-P-C4' energy: -69.829 flat angles P-C4'-P energy: -47.229 tors. eta vs tors. theta energy: -65.148 Dist. restrs. and SS energy: 0.720 (S_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: 352 Temperature: 1.250000 Total energy: -813.685114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.685114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.417639 (E_RNA) where: Base-Base interactions energy: -555.378 where: short stacking energy: -241.158 Base-Backbone interact. energy: -1.203 local terms energy: -257.836804 where: bonds (distance) C4'-P energy: -52.763 bonds (distance) P-C4' energy: -46.260 flat angles C4'-P-C4' energy: -56.734 flat angles P-C4'-P energy: -41.717 tors. eta vs tors. theta energy: -60.363 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: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -753.342701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.342701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.055222 (E_RNA) where: Base-Base interactions energy: -517.621 where: short stacking energy: -212.493 Base-Backbone interact. energy: -1.839 local terms energy: -234.594687 where: bonds (distance) C4'-P energy: -34.004 bonds (distance) P-C4' energy: -56.755 flat angles C4'-P-C4' energy: -58.007 flat angles P-C4'-P energy: -37.496 tors. eta vs tors. theta energy: -48.333 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: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -702.103097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.103097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.590786 (E_RNA) where: Base-Base interactions energy: -486.663 where: short stacking energy: -208.396 Base-Backbone interact. energy: -1.215 local terms energy: -216.712481 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -40.920 flat angles P-C4'-P energy: -41.426 tors. eta vs tors. theta energy: -45.843 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1172.615953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.615953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.858454 (E_RNA) where: Base-Base interactions energy: -823.759 where: short stacking energy: -348.564 Base-Backbone interact. energy: -0.883 local terms energy: -354.216101 where: bonds (distance) C4'-P energy: -58.634 bonds (distance) P-C4' energy: -67.681 flat angles C4'-P-C4' energy: -68.800 flat angles P-C4'-P energy: -49.266 tors. eta vs tors. theta energy: -109.836 Dist. restrs. and SS energy: 6.243 (S_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: 353 Temperature: 0.950000 Total energy: -1131.996605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.996605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.826896 (E_RNA) where: Base-Base interactions energy: -780.083 where: short stacking energy: -319.309 Base-Backbone interact. energy: -0.860 local terms energy: -357.883624 where: bonds (distance) C4'-P energy: -63.106 bonds (distance) P-C4' energy: -71.473 flat angles C4'-P-C4' energy: -72.728 flat angles P-C4'-P energy: -51.763 tors. eta vs tors. theta energy: -98.813 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: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1067.469014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.469014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.759009 (E_RNA) where: Base-Base interactions energy: -725.984 where: short stacking energy: -317.563 Base-Backbone interact. energy: -0.965 local terms energy: -341.810477 where: bonds (distance) C4'-P energy: -73.075 bonds (distance) P-C4' energy: -68.844 flat angles C4'-P-C4' energy: -70.478 flat angles P-C4'-P energy: -41.400 tors. eta vs tors. theta energy: -88.013 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -974.863894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.863894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.239678 (E_RNA) where: Base-Base interactions energy: -665.565 where: short stacking energy: -293.790 Base-Backbone interact. energy: -1.330 local terms energy: -314.344486 where: bonds (distance) C4'-P energy: -50.209 bonds (distance) P-C4' energy: -60.125 flat angles C4'-P-C4' energy: -69.854 flat angles P-C4'-P energy: -51.260 tors. eta vs tors. theta energy: -82.896 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: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -946.054728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.054728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.559043 (E_RNA) where: Base-Base interactions energy: -652.096 where: short stacking energy: -268.745 Base-Backbone interact. energy: 1.346 local terms energy: -297.808750 where: bonds (distance) C4'-P energy: -54.468 bonds (distance) P-C4' energy: -55.009 flat angles C4'-P-C4' energy: -64.486 flat angles P-C4'-P energy: -41.629 tors. eta vs tors. theta energy: -82.217 Dist. restrs. and SS energy: 2.504 (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: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -919.847537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.847537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.304292 (E_RNA) where: Base-Base interactions energy: -641.208 where: short stacking energy: -263.979 Base-Backbone interact. energy: 0.469 local terms energy: -280.564641 where: bonds (distance) C4'-P energy: -41.912 bonds (distance) P-C4' energy: -52.331 flat angles C4'-P-C4' energy: -63.879 flat angles P-C4'-P energy: -48.601 tors. eta vs tors. theta energy: -73.841 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: 7, replica: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -911.325115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.325115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.925483 (E_RNA) where: Base-Base interactions energy: -644.273 where: short stacking energy: -259.634 Base-Backbone interact. energy: 1.010 local terms energy: -274.662437 where: bonds (distance) C4'-P energy: -53.518 bonds (distance) P-C4' energy: -57.727 flat angles C4'-P-C4' energy: -57.162 flat angles P-C4'-P energy: -40.399 tors. eta vs tors. theta energy: -65.856 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: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -836.620069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.620069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.857240 (E_RNA) where: Base-Base interactions energy: -571.360 where: short stacking energy: -237.078 Base-Backbone interact. energy: -0.031 local terms energy: -266.465798 where: bonds (distance) C4'-P energy: -52.994 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -58.526 flat angles P-C4'-P energy: -39.881 tors. eta vs tors. theta energy: -68.560 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -775.885233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.885233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.478115 (E_RNA) where: Base-Base interactions energy: -520.634 where: short stacking energy: -206.914 Base-Backbone interact. energy: -0.484 local terms energy: -255.360348 where: bonds (distance) C4'-P energy: -49.846 bonds (distance) P-C4' energy: -58.136 flat angles C4'-P-C4' energy: -57.874 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -55.842 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -713.682938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.682938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.648213 (E_RNA) where: Base-Base interactions energy: -486.902 where: short stacking energy: -214.833 Base-Backbone interact. energy: 0.193 local terms energy: -233.938529 where: bonds (distance) C4'-P energy: -57.316 bonds (distance) P-C4' energy: -46.201 flat angles C4'-P-C4' energy: -50.863 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -53.023 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: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1174.745361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.745361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.193142 (E_RNA) where: Base-Base interactions energy: -820.219 where: short stacking energy: -347.957 Base-Backbone interact. energy: -0.540 local terms energy: -360.434806 where: bonds (distance) C4'-P energy: -61.477 bonds (distance) P-C4' energy: -65.116 flat angles C4'-P-C4' energy: -78.204 flat angles P-C4'-P energy: -45.958 tors. eta vs tors. theta energy: -109.679 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: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1145.961983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.961983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.987855 (E_RNA) where: Base-Base interactions energy: -787.034 where: short stacking energy: -318.448 Base-Backbone interact. energy: -0.057 local terms energy: -364.896530 where: bonds (distance) C4'-P energy: -64.910 bonds (distance) P-C4' energy: -62.594 flat angles C4'-P-C4' energy: -75.018 flat angles P-C4'-P energy: -53.337 tors. eta vs tors. theta energy: -109.037 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: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1083.593679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.593679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.701442 (E_RNA) where: Base-Base interactions energy: -750.310 where: short stacking energy: -330.799 Base-Backbone interact. energy: -1.163 local terms energy: -334.228092 where: bonds (distance) C4'-P energy: -64.810 bonds (distance) P-C4' energy: -63.677 flat angles C4'-P-C4' energy: -67.584 flat angles P-C4'-P energy: -41.303 tors. eta vs tors. theta energy: -96.855 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: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -939.255770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.255770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.027092 (E_RNA) where: Base-Base interactions energy: -647.845 where: short stacking energy: -282.724 Base-Backbone interact. energy: -1.021 local terms energy: -297.161331 where: bonds (distance) C4'-P energy: -62.318 bonds (distance) P-C4' energy: -59.128 flat angles C4'-P-C4' energy: -54.053 flat angles P-C4'-P energy: -43.469 tors. eta vs tors. theta energy: -78.193 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: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -951.933334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.933334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.075950 (E_RNA) where: Base-Base interactions energy: -651.457 where: short stacking energy: -287.485 Base-Backbone interact. energy: -0.014 local terms energy: -301.604358 where: bonds (distance) C4'-P energy: -50.732 bonds (distance) P-C4' energy: -62.950 flat angles C4'-P-C4' energy: -70.968 flat angles P-C4'-P energy: -43.310 tors. eta vs tors. theta energy: -73.644 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -977.154352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.154352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.349615 (E_RNA) where: Base-Base interactions energy: -656.946 where: short stacking energy: -287.487 Base-Backbone interact. energy: -0.315 local terms energy: -322.087921 where: bonds (distance) C4'-P energy: -59.111 bonds (distance) P-C4' energy: -70.485 flat angles C4'-P-C4' energy: -68.241 flat angles P-C4'-P energy: -46.861 tors. eta vs tors. theta energy: -77.391 Dist. restrs. and SS energy: 2.195 (S_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: 354 Temperature: 1.200000 Total energy: -902.315442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.315442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.980920 (E_RNA) where: Base-Base interactions energy: -616.217 where: short stacking energy: -268.340 Base-Backbone interact. energy: 0.486 local terms energy: -293.249608 where: bonds (distance) C4'-P energy: -57.620 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -63.806 flat angles P-C4'-P energy: -42.946 tors. eta vs tors. theta energy: -76.864 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: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -867.385663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.385663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.895018 (E_RNA) where: Base-Base interactions energy: -575.945 where: short stacking energy: -254.631 Base-Backbone interact. energy: -1.135 local terms energy: -290.814842 where: bonds (distance) C4'-P energy: -57.003 bonds (distance) P-C4' energy: -60.116 flat angles C4'-P-C4' energy: -63.101 flat angles P-C4'-P energy: -40.112 tors. eta vs tors. theta energy: -70.482 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: 9, replica: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -825.533683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.533683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.010758 (E_RNA) where: Base-Base interactions energy: -572.771 where: short stacking energy: -242.195 Base-Backbone interact. energy: -1.385 local terms energy: -251.854631 where: bonds (distance) C4'-P energy: -50.251 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -56.856 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -65.774 Dist. restrs. and SS energy: 0.477 (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: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -680.122773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.122773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.971296 (E_RNA) where: Base-Base interactions energy: -478.692 where: short stacking energy: -189.471 Base-Backbone interact. energy: 0.882 local terms energy: -209.161316 where: bonds (distance) C4'-P energy: -38.530 bonds (distance) P-C4' energy: -57.072 flat angles C4'-P-C4' energy: -43.756 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -42.358 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: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1174.653318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.653318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.915851 (E_RNA) where: Base-Base interactions energy: -817.508 where: short stacking energy: -351.197 Base-Backbone interact. energy: -0.521 local terms energy: -362.886679 where: bonds (distance) C4'-P energy: -63.734 bonds (distance) P-C4' energy: -64.936 flat angles C4'-P-C4' energy: -70.605 flat angles P-C4'-P energy: -57.034 tors. eta vs tors. theta energy: -106.578 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: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1134.884296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.884296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.392443 (E_RNA) where: Base-Base interactions energy: -792.268 where: short stacking energy: -326.828 Base-Backbone interact. energy: -0.782 local terms energy: -347.342422 where: bonds (distance) C4'-P energy: -61.330 bonds (distance) P-C4' energy: -65.679 flat angles C4'-P-C4' energy: -73.177 flat angles P-C4'-P energy: -45.213 tors. eta vs tors. theta energy: -101.943 Dist. restrs. and SS energy: 5.508 (S_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: 355 Temperature: 1.000000 Total energy: -1090.609941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.609941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.292131 (E_RNA) where: Base-Base interactions energy: -761.101 where: short stacking energy: -311.776 Base-Backbone interact. energy: 0.412 local terms energy: -331.603050 where: bonds (distance) C4'-P energy: -64.921 bonds (distance) P-C4' energy: -57.308 flat angles C4'-P-C4' energy: -61.625 flat angles P-C4'-P energy: -48.035 tors. eta vs tors. theta energy: -99.714 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: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -982.617622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.617622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.816957 (E_RNA) where: Base-Base interactions energy: -661.335 where: short stacking energy: -294.496 Base-Backbone interact. energy: -1.740 local terms energy: -320.741805 where: bonds (distance) C4'-P energy: -60.112 bonds (distance) P-C4' energy: -63.059 flat angles C4'-P-C4' energy: -60.541 flat angles P-C4'-P energy: -51.072 tors. eta vs tors. theta energy: -85.958 Dist. restrs. and SS energy: 1.199 (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: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -964.190539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.190539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.159807 (E_RNA) where: Base-Base interactions energy: -638.914 where: short stacking energy: -278.033 Base-Backbone interact. energy: -1.339 local terms energy: -330.906445 where: bonds (distance) C4'-P energy: -58.043 bonds (distance) P-C4' energy: -68.116 flat angles C4'-P-C4' energy: -74.281 flat angles P-C4'-P energy: -49.461 tors. eta vs tors. theta energy: -81.006 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: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -933.116152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.116152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.700683 (E_RNA) where: Base-Base interactions energy: -636.463 where: short stacking energy: -264.862 Base-Backbone interact. energy: -1.482 local terms energy: -296.755609 where: bonds (distance) C4'-P energy: -56.692 bonds (distance) P-C4' energy: -61.512 flat angles C4'-P-C4' energy: -54.880 flat angles P-C4'-P energy: -49.434 tors. eta vs tors. theta energy: -74.237 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: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -892.972144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.972144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.433888 (E_RNA) where: Base-Base interactions energy: -617.448 where: short stacking energy: -261.153 Base-Backbone interact. energy: -0.365 local terms energy: -280.620514 where: bonds (distance) C4'-P energy: -55.793 bonds (distance) P-C4' energy: -55.132 flat angles C4'-P-C4' energy: -59.026 flat angles P-C4'-P energy: -37.766 tors. eta vs tors. theta energy: -72.902 Dist. restrs. and SS energy: 5.462 (S_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: 355 Temperature: 1.250000 Total energy: -828.618602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.618602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.926430 (E_RNA) where: Base-Base interactions energy: -553.778 where: short stacking energy: -225.500 Base-Backbone interact. energy: -0.922 local terms energy: -274.226300 where: bonds (distance) C4'-P energy: -56.765 bonds (distance) P-C4' energy: -49.788 flat angles C4'-P-C4' energy: -56.645 flat angles P-C4'-P energy: -47.050 tors. eta vs tors. theta energy: -63.978 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: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -824.888452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.888452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.079086 (E_RNA) where: Base-Base interactions energy: -552.874 where: short stacking energy: -235.510 Base-Backbone interact. energy: 0.218 local terms energy: -273.422789 where: bonds (distance) C4'-P energy: -54.791 bonds (distance) P-C4' energy: -60.258 flat angles C4'-P-C4' energy: -58.287 flat angles P-C4'-P energy: -38.572 tors. eta vs tors. theta energy: -61.514 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: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -737.152851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.152851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.369277 (E_RNA) where: Base-Base interactions energy: -514.494 where: short stacking energy: -223.957 Base-Backbone interact. energy: -0.919 local terms energy: -222.955595 where: bonds (distance) C4'-P energy: -34.079 bonds (distance) P-C4' energy: -58.755 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -50.604 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: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1181.555241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.555241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.144223 (E_RNA) where: Base-Base interactions energy: -818.758 where: short stacking energy: -348.733 Base-Backbone interact. energy: -0.757 local terms energy: -368.629163 where: bonds (distance) C4'-P energy: -66.968 bonds (distance) P-C4' energy: -68.961 flat angles C4'-P-C4' energy: -78.516 flat angles P-C4'-P energy: -52.119 tors. eta vs tors. theta energy: -102.065 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: 2, replica: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1127.856322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.856322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.545305 (E_RNA) where: Base-Base interactions energy: -798.815 where: short stacking energy: -343.454 Base-Backbone interact. energy: -0.453 local terms energy: -334.277168 where: bonds (distance) C4'-P energy: -50.811 bonds (distance) P-C4' energy: -63.437 flat angles C4'-P-C4' energy: -74.276 flat angles P-C4'-P energy: -42.995 tors. eta vs tors. theta energy: -102.758 Dist. restrs. and SS energy: 5.689 (S_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: 356 Temperature: 1.000000 Total energy: -1073.274365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.274365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.768774 (E_RNA) where: Base-Base interactions energy: -734.488 where: short stacking energy: -302.652 Base-Backbone interact. energy: -0.512 local terms energy: -339.768888 where: bonds (distance) C4'-P energy: -63.199 bonds (distance) P-C4' energy: -59.110 flat angles C4'-P-C4' energy: -75.329 flat angles P-C4'-P energy: -50.395 tors. eta vs tors. theta energy: -91.736 Dist. restrs. and SS energy: 1.494 (S_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: 356 Temperature: 1.050000 Total energy: -946.317210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.317210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.196424 (E_RNA) where: Base-Base interactions energy: -650.489 where: short stacking energy: -287.102 Base-Backbone interact. energy: -1.213 local terms energy: -296.494164 where: bonds (distance) C4'-P energy: -57.141 bonds (distance) P-C4' energy: -55.581 flat angles C4'-P-C4' energy: -70.565 flat angles P-C4'-P energy: -29.443 tors. eta vs tors. theta energy: -83.764 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: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -977.759177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.759177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.138247 (E_RNA) where: Base-Base interactions energy: -679.570 where: short stacking energy: -271.927 Base-Backbone interact. energy: -1.216 local terms energy: -299.352692 where: bonds (distance) C4'-P energy: -51.711 bonds (distance) P-C4' energy: -63.099 flat angles C4'-P-C4' energy: -62.032 flat angles P-C4'-P energy: -45.685 tors. eta vs tors. theta energy: -76.825 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. 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: -904.616055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.616055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.566909 (E_RNA) where: Base-Base interactions energy: -612.974 where: short stacking energy: -279.072 Base-Backbone interact. energy: -0.865 local terms energy: -296.727606 where: bonds (distance) C4'-P energy: -50.998 bonds (distance) P-C4' energy: -60.268 flat angles C4'-P-C4' energy: -68.104 flat angles P-C4'-P energy: -37.144 tors. eta vs tors. theta energy: -80.215 Dist. restrs. and SS energy: 5.951 (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: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -873.675796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.675796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.889876 (E_RNA) where: Base-Base interactions energy: -623.373 where: short stacking energy: -258.319 Base-Backbone interact. energy: -1.019 local terms energy: -255.498003 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -50.972 flat angles C4'-P-C4' energy: -57.517 flat angles P-C4'-P energy: -36.912 tors. eta vs tors. theta energy: -68.792 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: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -821.795628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.795628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.163829 (E_RNA) where: Base-Base interactions energy: -574.049 where: short stacking energy: -236.078 Base-Backbone interact. energy: 3.536 local terms energy: -251.650908 where: bonds (distance) C4'-P energy: -44.641 bonds (distance) P-C4' energy: -53.970 flat angles C4'-P-C4' energy: -58.943 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -63.986 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: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -775.708634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.708634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.205291 (E_RNA) where: Base-Base interactions energy: -557.334 where: short stacking energy: -241.529 Base-Backbone interact. energy: -0.046 local terms energy: -221.825054 where: bonds (distance) C4'-P energy: -37.464 bonds (distance) P-C4' energy: -48.562 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -56.602 Dist. restrs. and SS energy: 3.497 (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: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -791.266312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.266312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.543065 (E_RNA) where: Base-Base interactions energy: -544.252 where: short stacking energy: -224.366 Base-Backbone interact. energy: -0.720 local terms energy: -251.570687 where: bonds (distance) C4'-P energy: -48.321 bonds (distance) P-C4' energy: -64.528 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -66.048 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: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1163.645030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.645030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.639263 (E_RNA) where: Base-Base interactions energy: -812.476 where: short stacking energy: -351.256 Base-Backbone interact. energy: -1.072 local terms energy: -356.091103 where: bonds (distance) C4'-P energy: -66.940 bonds (distance) P-C4' energy: -60.384 flat angles C4'-P-C4' energy: -74.290 flat angles P-C4'-P energy: -51.127 tors. eta vs tors. theta energy: -103.350 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: 2, replica: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1130.671094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.671094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.218812 (E_RNA) where: Base-Base interactions energy: -782.721 where: short stacking energy: -317.496 Base-Backbone interact. energy: -0.487 local terms energy: -355.010687 where: bonds (distance) C4'-P energy: -69.419 bonds (distance) P-C4' energy: -63.835 flat angles C4'-P-C4' energy: -68.646 flat angles P-C4'-P energy: -55.791 tors. eta vs tors. theta energy: -97.320 Dist. restrs. and SS energy: 7.548 (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: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1072.049094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.049094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.850038 (E_RNA) where: Base-Base interactions energy: -724.355 where: short stacking energy: -322.080 Base-Backbone interact. energy: -0.996 local terms energy: -348.499302 where: bonds (distance) C4'-P energy: -75.028 bonds (distance) P-C4' energy: -64.245 flat angles C4'-P-C4' energy: -65.629 flat angles P-C4'-P energy: -49.666 tors. eta vs tors. theta energy: -93.932 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: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -962.124320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.124320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.444250 (E_RNA) where: Base-Base interactions energy: -648.352 where: short stacking energy: -287.391 Base-Backbone interact. energy: -0.805 local terms energy: -315.288217 where: bonds (distance) C4'-P energy: -67.078 bonds (distance) P-C4' energy: -55.172 flat angles C4'-P-C4' energy: -64.409 flat angles P-C4'-P energy: -40.740 tors. eta vs tors. theta energy: -87.889 Dist. restrs. and SS energy: 2.320 (S_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: 357 Temperature: 1.100000 Total energy: -966.881977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.881977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.956183 (E_RNA) where: Base-Base interactions energy: -658.362 where: short stacking energy: -269.838 Base-Backbone interact. energy: -2.175 local terms energy: -308.418520 where: bonds (distance) C4'-P energy: -63.903 bonds (distance) P-C4' energy: -58.368 flat angles C4'-P-C4' energy: -61.918 flat angles P-C4'-P energy: -43.219 tors. eta vs tors. theta energy: -81.010 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: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -942.002313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.002313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.432493 (E_RNA) where: Base-Base interactions energy: -652.724 where: short stacking energy: -277.473 Base-Backbone interact. energy: -0.608 local terms energy: -296.100347 where: bonds (distance) C4'-P energy: -49.859 bonds (distance) P-C4' energy: -56.789 flat angles C4'-P-C4' energy: -66.267 flat angles P-C4'-P energy: -47.406 tors. eta vs tors. theta energy: -75.779 Dist. restrs. and SS energy: 7.430 (S_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: 357 Temperature: 1.200000 Total energy: -886.850879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.850879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.915474 (E_RNA) where: Base-Base interactions energy: -615.899 where: short stacking energy: -269.654 Base-Backbone interact. energy: -0.947 local terms energy: -276.069728 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -54.160 flat angles C4'-P-C4' energy: -63.355 flat angles P-C4'-P energy: -40.585 tors. eta vs tors. theta energy: -76.043 Dist. restrs. and SS energy: 6.065 (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: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -802.046471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.046471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.608352 (E_RNA) where: Base-Base interactions energy: -540.867 where: short stacking energy: -232.659 Base-Backbone interact. energy: -0.592 local terms energy: -261.149315 where: bonds (distance) C4'-P energy: -55.560 bonds (distance) P-C4' energy: -49.805 flat angles C4'-P-C4' energy: -58.655 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -65.485 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: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -750.410864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.410864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.928239 (E_RNA) where: Base-Base interactions energy: -526.109 where: short stacking energy: -206.412 Base-Backbone interact. energy: -1.801 local terms energy: -227.017601 where: bonds (distance) C4'-P energy: -59.967 bonds (distance) P-C4' energy: -36.615 flat angles C4'-P-C4' energy: -48.548 flat angles P-C4'-P energy: -37.064 tors. eta vs tors. theta energy: -44.824 Dist. restrs. and SS energy: 4.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -707.470785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.470785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.700335 (E_RNA) where: Base-Base interactions energy: -507.284 where: short stacking energy: -200.971 Base-Backbone interact. energy: 2.466 local terms energy: -211.881737 where: bonds (distance) C4'-P energy: -47.870 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -49.294 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -44.633 Dist. restrs. and SS energy: 9.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1176.552381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.552381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.752415 (E_RNA) where: Base-Base interactions energy: -821.009 where: short stacking energy: -343.740 Base-Backbone interact. energy: -1.687 local terms energy: -360.056640 where: bonds (distance) C4'-P energy: -59.911 bonds (distance) P-C4' energy: -63.592 flat angles C4'-P-C4' energy: -80.900 flat angles P-C4'-P energy: -50.838 tors. eta vs tors. theta energy: -104.815 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: 2, replica: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1130.305828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.305828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.468389 (E_RNA) where: Base-Base interactions energy: -778.764 where: short stacking energy: -349.453 Base-Backbone interact. energy: -0.188 local terms energy: -358.516175 where: bonds (distance) C4'-P energy: -64.913 bonds (distance) P-C4' energy: -57.130 flat angles C4'-P-C4' energy: -77.337 flat angles P-C4'-P energy: -52.623 tors. eta vs tors. theta energy: -106.512 Dist. restrs. and SS energy: 7.163 (S_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: 358 Temperature: 1.000000 Total energy: -1069.087489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.087489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.947263 (E_RNA) where: Base-Base interactions energy: -744.178 where: short stacking energy: -323.377 Base-Backbone interact. energy: -0.324 local terms energy: -326.445321 where: bonds (distance) C4'-P energy: -63.508 bonds (distance) P-C4' energy: -55.895 flat angles C4'-P-C4' energy: -68.092 flat angles P-C4'-P energy: -41.964 tors. eta vs tors. theta energy: -96.986 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: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -971.742340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.742340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.570590 (E_RNA) where: Base-Base interactions energy: -651.332 where: short stacking energy: -287.337 Base-Backbone interact. energy: 0.514 local terms energy: -322.753127 where: bonds (distance) C4'-P energy: -58.700 bonds (distance) P-C4' energy: -54.715 flat angles C4'-P-C4' energy: -71.159 flat angles P-C4'-P energy: -49.224 tors. eta vs tors. theta energy: -88.956 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: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -989.529255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.529255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.171786 (E_RNA) where: Base-Base interactions energy: -683.054 where: short stacking energy: -287.636 Base-Backbone interact. energy: -2.064 local terms energy: -306.053412 where: bonds (distance) C4'-P energy: -46.578 bonds (distance) P-C4' energy: -62.140 flat angles C4'-P-C4' energy: -79.421 flat angles P-C4'-P energy: -37.045 tors. eta vs tors. theta energy: -80.870 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: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -920.810627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.810627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.475715 (E_RNA) where: Base-Base interactions energy: -614.436 where: short stacking energy: -269.701 Base-Backbone interact. energy: -0.160 local terms energy: -311.880193 where: bonds (distance) C4'-P energy: -66.448 bonds (distance) P-C4' energy: -65.534 flat angles C4'-P-C4' energy: -62.945 flat angles P-C4'-P energy: -40.547 tors. eta vs tors. theta energy: -76.407 Dist. restrs. and SS energy: 5.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -886.934520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.934520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.665684 (E_RNA) where: Base-Base interactions energy: -618.969 where: short stacking energy: -270.563 Base-Backbone interact. energy: -1.153 local terms energy: -267.543399 where: bonds (distance) C4'-P energy: -34.750 bonds (distance) P-C4' energy: -49.159 flat angles C4'-P-C4' energy: -57.194 flat angles P-C4'-P energy: -52.350 tors. eta vs tors. theta energy: -74.091 Dist. restrs. and SS energy: 0.731 (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: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -860.680798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.680798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.793012 (E_RNA) where: Base-Base interactions energy: -585.184 where: short stacking energy: -239.225 Base-Backbone interact. energy: -1.133 local terms energy: -281.476809 where: bonds (distance) C4'-P energy: -47.108 bonds (distance) P-C4' energy: -59.734 flat angles C4'-P-C4' energy: -68.316 flat angles P-C4'-P energy: -39.325 tors. eta vs tors. theta energy: -66.993 Dist. restrs. and SS energy: 7.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -766.696326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.696326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.099384 (E_RNA) where: Base-Base interactions energy: -525.696 where: short stacking energy: -228.916 Base-Backbone interact. energy: -1.032 local terms energy: -242.372027 where: bonds (distance) C4'-P energy: -47.178 bonds (distance) P-C4' energy: -38.550 flat angles C4'-P-C4' energy: -58.749 flat angles P-C4'-P energy: -36.184 tors. eta vs tors. theta energy: -61.711 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: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -740.001556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.001556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.097465 (E_RNA) where: Base-Base interactions energy: -494.755 where: short stacking energy: -218.465 Base-Backbone interact. energy: -0.194 local terms energy: -251.149017 where: bonds (distance) C4'-P energy: -62.771 bonds (distance) P-C4' energy: -57.392 flat angles C4'-P-C4' energy: -51.204 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -47.859 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: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1173.731995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.731995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.094777 (E_RNA) where: Base-Base interactions energy: -816.020 where: short stacking energy: -345.235 Base-Backbone interact. energy: -0.491 local terms energy: -362.584462 where: bonds (distance) C4'-P energy: -62.930 bonds (distance) P-C4' energy: -60.901 flat angles C4'-P-C4' energy: -76.745 flat angles P-C4'-P energy: -56.631 tors. eta vs tors. theta energy: -105.378 Dist. restrs. and SS energy: 5.363 (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: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1121.591182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.591182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.330769 (E_RNA) where: Base-Base interactions energy: -784.422 where: short stacking energy: -343.652 Base-Backbone interact. energy: -0.844 local terms energy: -344.065635 where: bonds (distance) C4'-P energy: -61.617 bonds (distance) P-C4' energy: -60.050 flat angles C4'-P-C4' energy: -76.225 flat angles P-C4'-P energy: -49.168 tors. eta vs tors. theta energy: -97.006 Dist. restrs. and SS energy: 7.740 (S_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: 359 Temperature: 1.000000 Total energy: -1065.092505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.092505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.676015 (E_RNA) where: Base-Base interactions energy: -734.930 where: short stacking energy: -320.805 Base-Backbone interact. energy: -0.108 local terms energy: -331.638013 where: bonds (distance) C4'-P energy: -64.339 bonds (distance) P-C4' energy: -61.767 flat angles C4'-P-C4' energy: -74.055 flat angles P-C4'-P energy: -41.086 tors. eta vs tors. theta energy: -90.391 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: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -951.248344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.248344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.453362 (E_RNA) where: Base-Base interactions energy: -627.785 where: short stacking energy: -264.073 Base-Backbone interact. energy: 1.128 local terms energy: -325.796500 where: bonds (distance) C4'-P energy: -63.151 bonds (distance) P-C4' energy: -70.232 flat angles C4'-P-C4' energy: -72.438 flat angles P-C4'-P energy: -45.126 tors. eta vs tors. theta energy: -74.849 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: 5, replica: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -970.633898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.633898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.097511 (E_RNA) where: Base-Base interactions energy: -668.034 where: short stacking energy: -270.997 Base-Backbone interact. energy: 2.318 local terms energy: -306.381008 where: bonds (distance) C4'-P energy: -50.375 bonds (distance) P-C4' energy: -55.990 flat angles C4'-P-C4' energy: -64.327 flat angles P-C4'-P energy: -51.873 tors. eta vs tors. theta energy: -83.816 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: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -907.824973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.824973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.289057 (E_RNA) where: Base-Base interactions energy: -638.233 where: short stacking energy: -272.568 Base-Backbone interact. energy: -0.001 local terms energy: -275.055182 where: bonds (distance) C4'-P energy: -54.414 bonds (distance) P-C4' energy: -52.775 flat angles C4'-P-C4' energy: -63.158 flat angles P-C4'-P energy: -34.878 tors. eta vs tors. theta energy: -69.830 Dist. restrs. and SS energy: 5.464 (S_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: 359 Temperature: 1.200000 Total energy: -899.173097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.173097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.426250 (E_RNA) where: Base-Base interactions energy: -611.241 where: short stacking energy: -258.635 Base-Backbone interact. energy: -1.427 local terms energy: -286.758345 where: bonds (distance) C4'-P energy: -62.227 bonds (distance) P-C4' energy: -56.757 flat angles C4'-P-C4' energy: -54.058 flat angles P-C4'-P energy: -40.278 tors. eta vs tors. theta energy: -73.438 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: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -856.886617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.886617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.723659 (E_RNA) where: Base-Base interactions energy: -596.017 where: short stacking energy: -249.433 Base-Backbone interact. energy: 0.764 local terms energy: -267.470901 where: bonds (distance) C4'-P energy: -53.936 bonds (distance) P-C4' energy: -48.897 flat angles C4'-P-C4' energy: -63.263 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -70.171 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: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -748.584873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.584873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.414112 (E_RNA) where: Base-Base interactions energy: -515.209 where: short stacking energy: -206.524 Base-Backbone interact. energy: -0.667 local terms energy: -233.537638 where: bonds (distance) C4'-P energy: -61.096 bonds (distance) P-C4' energy: -49.283 flat angles C4'-P-C4' energy: -46.592 flat angles P-C4'-P energy: -34.994 tors. eta vs tors. theta energy: -41.573 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: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -726.083706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.083706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.145342 (E_RNA) where: Base-Base interactions energy: -490.408 where: short stacking energy: -190.251 Base-Backbone interact. energy: -1.250 local terms energy: -238.488245 where: bonds (distance) C4'-P energy: -55.166 bonds (distance) P-C4' energy: -59.753 flat angles C4'-P-C4' energy: -54.973 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -40.888 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: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1180.181042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.181042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.269213 (E_RNA) where: Base-Base interactions energy: -814.606 where: short stacking energy: -324.987 Base-Backbone interact. energy: -1.087 local terms energy: -369.575928 where: bonds (distance) C4'-P energy: -60.468 bonds (distance) P-C4' energy: -70.367 flat angles C4'-P-C4' energy: -74.457 flat angles P-C4'-P energy: -61.020 tors. eta vs tors. theta energy: -103.264 Dist. restrs. and SS energy: 5.088 (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: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1105.741537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.741537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.230706 (E_RNA) where: Base-Base interactions energy: -775.948 where: short stacking energy: -329.533 Base-Backbone interact. energy: -0.544 local terms energy: -335.738107 where: bonds (distance) C4'-P energy: -59.565 bonds (distance) P-C4' energy: -55.371 flat angles C4'-P-C4' energy: -71.233 flat angles P-C4'-P energy: -50.987 tors. eta vs tors. theta energy: -98.583 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: 3, replica: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1065.318407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.318407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.096267 (E_RNA) where: Base-Base interactions energy: -729.051 where: short stacking energy: -306.373 Base-Backbone interact. energy: -0.127 local terms energy: -337.918093 where: bonds (distance) C4'-P energy: -59.425 bonds (distance) P-C4' energy: -62.107 flat angles C4'-P-C4' energy: -67.384 flat angles P-C4'-P energy: -55.652 tors. eta vs tors. theta energy: -93.351 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: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -965.821797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.821797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.008346 (E_RNA) where: Base-Base interactions energy: -656.680 where: short stacking energy: -276.190 Base-Backbone interact. energy: -1.656 local terms energy: -309.672563 where: bonds (distance) C4'-P energy: -66.143 bonds (distance) P-C4' energy: -62.519 flat angles C4'-P-C4' energy: -61.990 flat angles P-C4'-P energy: -47.323 tors. eta vs tors. theta energy: -71.698 Dist. restrs. and SS energy: 2.187 (S_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: 360 Temperature: 1.100000 Total energy: -955.218519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.218519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.499845 (E_RNA) where: Base-Base interactions energy: -645.923 where: short stacking energy: -260.399 Base-Backbone interact. energy: -1.303 local terms energy: -309.273763 where: bonds (distance) C4'-P energy: -56.633 bonds (distance) P-C4' energy: -61.236 flat angles C4'-P-C4' energy: -69.977 flat angles P-C4'-P energy: -40.676 tors. eta vs tors. theta energy: -80.752 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: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -929.744143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.744143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.065516 (E_RNA) where: Base-Base interactions energy: -641.058 where: short stacking energy: -287.122 Base-Backbone interact. energy: 1.153 local terms energy: -297.159784 where: bonds (distance) C4'-P energy: -52.016 bonds (distance) P-C4' energy: -48.238 flat angles C4'-P-C4' energy: -74.586 flat angles P-C4'-P energy: -42.227 tors. eta vs tors. theta energy: -80.093 Dist. restrs. and SS energy: 7.321 (S_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: 360 Temperature: 1.200000 Total energy: -890.450738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.450738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.636669 (E_RNA) where: Base-Base interactions energy: -598.617 where: short stacking energy: -269.162 Base-Backbone interact. energy: -1.166 local terms energy: -297.853668 where: bonds (distance) C4'-P energy: -54.737 bonds (distance) P-C4' energy: -60.831 flat angles C4'-P-C4' energy: -65.664 flat angles P-C4'-P energy: -40.649 tors. eta vs tors. theta energy: -75.973 Dist. restrs. and SS energy: 7.186 (S_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: 360 Temperature: 1.250000 Total energy: -826.819368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.819368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.666795 (E_RNA) where: Base-Base interactions energy: -551.676 where: short stacking energy: -222.439 Base-Backbone interact. energy: -0.689 local terms energy: -276.302477 where: bonds (distance) C4'-P energy: -61.435 bonds (distance) P-C4' energy: -49.782 flat angles C4'-P-C4' energy: -64.830 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -69.081 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: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -732.813018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.813018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.321320 (E_RNA) where: Base-Base interactions energy: -490.738 where: short stacking energy: -208.254 Base-Backbone interact. energy: -1.366 local terms energy: -246.217350 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -63.543 flat angles C4'-P-C4' energy: -52.017 flat angles P-C4'-P energy: -36.916 tors. eta vs tors. theta energy: -53.268 Dist. restrs. and SS energy: 5.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -704.801557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.801557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.410489 (E_RNA) where: Base-Base interactions energy: -470.575 where: short stacking energy: -190.405 Base-Backbone interact. energy: 0.141 local terms energy: -238.976817 where: bonds (distance) C4'-P energy: -56.229 bonds (distance) P-C4' energy: -47.777 flat angles C4'-P-C4' energy: -55.176 flat angles P-C4'-P energy: -32.795 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1185.420307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.420307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.018689 (E_RNA) where: Base-Base interactions energy: -818.822 where: short stacking energy: -340.844 Base-Backbone interact. energy: -0.503 local terms energy: -371.693496 where: bonds (distance) C4'-P energy: -68.773 bonds (distance) P-C4' energy: -72.948 flat angles C4'-P-C4' energy: -71.073 flat angles P-C4'-P energy: -56.309 tors. eta vs tors. theta energy: -102.590 Dist. restrs. and SS energy: 5.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1108.124058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.124058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.765254 (E_RNA) where: Base-Base interactions energy: -764.814 where: short stacking energy: -327.103 Base-Backbone interact. energy: -0.275 local terms energy: -344.676218 where: bonds (distance) C4'-P energy: -65.960 bonds (distance) P-C4' energy: -67.189 flat angles C4'-P-C4' energy: -71.561 flat angles P-C4'-P energy: -38.850 tors. eta vs tors. theta energy: -101.117 Dist. restrs. and SS energy: 1.641 (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: 361 Temperature: 1.000000 Total energy: -1112.668919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.668919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.690310 (E_RNA) where: Base-Base interactions energy: -777.366 where: short stacking energy: -335.609 Base-Backbone interact. energy: -0.672 local terms energy: -340.651715 where: bonds (distance) C4'-P energy: -52.755 bonds (distance) P-C4' energy: -67.033 flat angles C4'-P-C4' energy: -75.501 flat angles P-C4'-P energy: -43.292 tors. eta vs tors. theta energy: -102.071 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: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -981.229899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.229899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.004663 (E_RNA) where: Base-Base interactions energy: -671.337 where: short stacking energy: -284.710 Base-Backbone interact. energy: -1.243 local terms energy: -311.424085 where: bonds (distance) C4'-P energy: -57.530 bonds (distance) P-C4' energy: -65.004 flat angles C4'-P-C4' energy: -67.889 flat angles P-C4'-P energy: -43.989 tors. eta vs tors. theta energy: -77.012 Dist. restrs. and SS energy: 2.775 (S_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: -930.773659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.773659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.125305 (E_RNA) where: Base-Base interactions energy: -638.938 where: short stacking energy: -271.634 Base-Backbone interact. energy: -1.175 local terms energy: -293.013074 where: bonds (distance) C4'-P energy: -54.790 bonds (distance) P-C4' energy: -53.146 flat angles C4'-P-C4' energy: -69.680 flat angles P-C4'-P energy: -41.059 tors. eta vs tors. theta energy: -74.339 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. 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: -904.027793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.027793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.737180 (E_RNA) where: Base-Base interactions energy: -617.801 where: short stacking energy: -260.236 Base-Backbone interact. energy: 0.570 local terms energy: -294.505956 where: bonds (distance) C4'-P energy: -50.756 bonds (distance) P-C4' energy: -65.386 flat angles C4'-P-C4' energy: -64.255 flat angles P-C4'-P energy: -45.718 tors. eta vs tors. theta energy: -68.390 Dist. restrs. and SS energy: 7.709 (S_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: 361 Temperature: 1.200000 Total energy: -925.662263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.662263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.125890 (E_RNA) where: Base-Base interactions energy: -636.976 where: short stacking energy: -280.636 Base-Backbone interact. energy: -0.861 local terms energy: -294.288862 where: bonds (distance) C4'-P energy: -64.341 bonds (distance) P-C4' energy: -53.662 flat angles C4'-P-C4' energy: -64.520 flat angles P-C4'-P energy: -41.964 tors. eta vs tors. theta energy: -69.802 Dist. restrs. and SS energy: 6.464 (S_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: 361 Temperature: 1.250000 Total energy: -828.563491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.563491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.807923 (E_RNA) where: Base-Base interactions energy: -572.154 where: short stacking energy: -251.690 Base-Backbone interact. energy: -1.526 local terms energy: -256.128182 where: bonds (distance) C4'-P energy: -58.954 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -55.474 flat angles P-C4'-P energy: -38.523 tors. eta vs tors. theta energy: -55.922 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -775.455153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.455153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.953654 (E_RNA) where: Base-Base interactions energy: -534.091 where: short stacking energy: -229.438 Base-Backbone interact. energy: 0.101 local terms energy: -247.963236 where: bonds (distance) C4'-P energy: -57.511 bonds (distance) P-C4' energy: -43.861 flat angles C4'-P-C4' energy: -44.655 flat angles P-C4'-P energy: -44.515 tors. eta vs tors. theta energy: -57.421 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: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -718.932492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.932492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.025430 (E_RNA) where: Base-Base interactions energy: -501.079 where: short stacking energy: -221.008 Base-Backbone interact. energy: 0.295 local terms energy: -225.242039 where: bonds (distance) C4'-P energy: -51.573 bonds (distance) P-C4' energy: -45.326 flat angles C4'-P-C4' energy: -54.587 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -49.580 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: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1165.257529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.257529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.792130 (E_RNA) where: Base-Base interactions energy: -803.089 where: short stacking energy: -342.460 Base-Backbone interact. energy: -1.563 local terms energy: -367.140417 where: bonds (distance) C4'-P energy: -73.560 bonds (distance) P-C4' energy: -56.451 flat angles C4'-P-C4' energy: -79.168 flat angles P-C4'-P energy: -51.781 tors. eta vs tors. theta energy: -106.180 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: 2, replica: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1087.265119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.265119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.704452 (E_RNA) where: Base-Base interactions energy: -737.900 where: short stacking energy: -311.903 Base-Backbone interact. energy: -0.204 local terms energy: -350.600487 where: bonds (distance) C4'-P energy: -62.744 bonds (distance) P-C4' energy: -70.381 flat angles C4'-P-C4' energy: -67.952 flat angles P-C4'-P energy: -53.894 tors. eta vs tors. theta energy: -95.629 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: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1102.055667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.055667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.080532 (E_RNA) where: Base-Base interactions energy: -758.821 where: short stacking energy: -323.375 Base-Backbone interact. energy: -1.157 local terms energy: -348.101709 where: bonds (distance) C4'-P energy: -60.316 bonds (distance) P-C4' energy: -67.649 flat angles C4'-P-C4' energy: -64.932 flat angles P-C4'-P energy: -50.445 tors. eta vs tors. theta energy: -104.759 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: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -950.571337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.571337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.152626 (E_RNA) where: Base-Base interactions energy: -653.058 where: short stacking energy: -271.351 Base-Backbone interact. energy: 0.339 local terms energy: -301.433815 where: bonds (distance) C4'-P energy: -70.121 bonds (distance) P-C4' energy: -53.486 flat angles C4'-P-C4' energy: -62.038 flat angles P-C4'-P energy: -40.618 tors. eta vs tors. theta energy: -75.171 Dist. restrs. and SS energy: 3.581 (S_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: -956.078477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.078477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.696707 (E_RNA) where: Base-Base interactions energy: -659.707 where: short stacking energy: -285.823 Base-Backbone interact. energy: 2.579 local terms energy: -300.568627 where: bonds (distance) C4'-P energy: -53.068 bonds (distance) P-C4' energy: -59.892 flat angles C4'-P-C4' energy: -67.017 flat angles P-C4'-P energy: -36.824 tors. eta vs tors. theta energy: -83.768 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. 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: -921.172495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.172495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.266191 (E_RNA) where: Base-Base interactions energy: -630.722 where: short stacking energy: -280.004 Base-Backbone interact. energy: -0.480 local terms energy: -297.063972 where: bonds (distance) C4'-P energy: -55.411 bonds (distance) P-C4' energy: -56.514 flat angles C4'-P-C4' energy: -64.513 flat angles P-C4'-P energy: -40.427 tors. eta vs tors. theta energy: -80.198 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: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -858.603381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.603381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.907425 (E_RNA) where: Base-Base interactions energy: -584.585 where: short stacking energy: -248.196 Base-Backbone interact. energy: 1.626 local terms energy: -276.948080 where: bonds (distance) C4'-P energy: -55.753 bonds (distance) P-C4' energy: -51.050 flat angles C4'-P-C4' energy: -69.248 flat angles P-C4'-P energy: -36.367 tors. eta vs tors. theta energy: -64.530 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: 8, replica: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -864.352953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.352953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.542385 (E_RNA) where: Base-Base interactions energy: -596.515 where: short stacking energy: -259.219 Base-Backbone interact. energy: -0.420 local terms energy: -274.607158 where: bonds (distance) C4'-P energy: -58.253 bonds (distance) P-C4' energy: -53.238 flat angles C4'-P-C4' energy: -54.300 flat angles P-C4'-P energy: -38.869 tors. eta vs tors. theta energy: -69.947 Dist. restrs. and SS energy: 7.189 (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: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -743.733719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.733719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.102586 (E_RNA) where: Base-Base interactions energy: -513.709 where: short stacking energy: -214.643 Base-Backbone interact. energy: 4.765 local terms energy: -236.158651 where: bonds (distance) C4'-P energy: -48.903 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -52.719 flat angles P-C4'-P energy: -37.895 tors. eta vs tors. theta energy: -50.696 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: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -711.088918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.088918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.477389 (E_RNA) where: Base-Base interactions energy: -488.046 where: short stacking energy: -202.042 Base-Backbone interact. energy: -1.385 local terms energy: -223.046018 where: bonds (distance) C4'-P energy: -55.852 bonds (distance) P-C4' energy: -57.234 flat angles C4'-P-C4' energy: -42.513 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -44.599 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: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1158.364434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.364434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.394451 (E_RNA) where: Base-Base interactions energy: -798.957 where: short stacking energy: -342.137 Base-Backbone interact. energy: -1.189 local terms energy: -364.248953 where: bonds (distance) C4'-P energy: -69.871 bonds (distance) P-C4' energy: -65.143 flat angles C4'-P-C4' energy: -77.609 flat angles P-C4'-P energy: -49.524 tors. eta vs tors. theta energy: -102.102 Dist. restrs. and SS energy: 6.030 (S_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: 363 Temperature: 0.950000 Total energy: -1125.417129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.417129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.703782 (E_RNA) where: Base-Base interactions energy: -790.864 where: short stacking energy: -338.403 Base-Backbone interact. energy: -1.619 local terms energy: -339.221725 where: bonds (distance) C4'-P energy: -57.445 bonds (distance) P-C4' energy: -63.623 flat angles C4'-P-C4' energy: -68.570 flat angles P-C4'-P energy: -51.946 tors. eta vs tors. theta energy: -97.637 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: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1064.989195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.989195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.131335 (E_RNA) where: Base-Base interactions energy: -731.007 where: short stacking energy: -321.320 Base-Backbone interact. energy: -0.331 local terms energy: -335.793802 where: bonds (distance) C4'-P energy: -51.684 bonds (distance) P-C4' energy: -61.765 flat angles C4'-P-C4' energy: -66.134 flat angles P-C4'-P energy: -54.728 tors. eta vs tors. theta energy: -101.483 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: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -958.259724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.259724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.096696 (E_RNA) where: Base-Base interactions energy: -645.966 where: short stacking energy: -270.376 Base-Backbone interact. energy: -1.632 local terms energy: -312.498503 where: bonds (distance) C4'-P energy: -50.547 bonds (distance) P-C4' energy: -64.058 flat angles C4'-P-C4' energy: -72.471 flat angles P-C4'-P energy: -47.956 tors. eta vs tors. theta energy: -77.467 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: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -962.547929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.547929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.769699 (E_RNA) where: Base-Base interactions energy: -660.210 where: short stacking energy: -299.916 Base-Backbone interact. energy: -1.166 local terms energy: -305.392851 where: bonds (distance) C4'-P energy: -49.862 bonds (distance) P-C4' energy: -55.562 flat angles C4'-P-C4' energy: -74.232 flat angles P-C4'-P energy: -49.037 tors. eta vs tors. theta energy: -76.700 Dist. restrs. and SS energy: 4.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -926.959866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.959866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.637324 (E_RNA) where: Base-Base interactions energy: -643.998 where: short stacking energy: -268.704 Base-Backbone interact. energy: 0.372 local terms energy: -290.011478 where: bonds (distance) C4'-P energy: -51.215 bonds (distance) P-C4' energy: -60.159 flat angles C4'-P-C4' energy: -59.410 flat angles P-C4'-P energy: -43.485 tors. eta vs tors. theta energy: -75.742 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: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -867.711059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.711059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.920427 (E_RNA) where: Base-Base interactions energy: -583.734 where: short stacking energy: -258.669 Base-Backbone interact. energy: -1.755 local terms energy: -285.431790 where: bonds (distance) C4'-P energy: -66.413 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -61.818 flat angles P-C4'-P energy: -44.412 tors. eta vs tors. theta energy: -66.124 Dist. restrs. and SS energy: 3.209 (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: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -885.548317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.548317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.044511 (E_RNA) where: Base-Base interactions energy: -599.596 where: short stacking energy: -240.162 Base-Backbone interact. energy: -2.119 local terms energy: -290.328954 where: bonds (distance) C4'-P energy: -63.275 bonds (distance) P-C4' energy: -61.189 flat angles C4'-P-C4' energy: -63.120 flat angles P-C4'-P energy: -39.831 tors. eta vs tors. theta energy: -62.915 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: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -799.117269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.117269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.434572 (E_RNA) where: Base-Base interactions energy: -530.224 where: short stacking energy: -228.663 Base-Backbone interact. energy: 5.135 local terms energy: -275.345831 where: bonds (distance) C4'-P energy: -54.388 bonds (distance) P-C4' energy: -52.747 flat angles C4'-P-C4' energy: -70.953 flat angles P-C4'-P energy: -34.545 tors. eta vs tors. theta energy: -62.713 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -717.893144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.893144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.213961 (E_RNA) where: Base-Base interactions energy: -460.259 where: short stacking energy: -198.256 Base-Backbone interact. energy: -1.024 local terms energy: -260.931431 where: bonds (distance) C4'-P energy: -55.902 bonds (distance) P-C4' energy: -58.074 flat angles C4'-P-C4' energy: -62.175 flat angles P-C4'-P energy: -39.163 tors. eta vs tors. theta energy: -45.617 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: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1165.758230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.758230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.225918 (E_RNA) where: Base-Base interactions energy: -806.860 where: short stacking energy: -345.569 Base-Backbone interact. energy: -0.696 local terms energy: -364.669582 where: bonds (distance) C4'-P energy: -64.532 bonds (distance) P-C4' energy: -66.234 flat angles C4'-P-C4' energy: -75.430 flat angles P-C4'-P energy: -53.386 tors. eta vs tors. theta energy: -105.088 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: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1114.938467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.938467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.548629 (E_RNA) where: Base-Base interactions energy: -778.327 where: short stacking energy: -333.193 Base-Backbone interact. energy: -1.157 local terms energy: -342.063946 where: bonds (distance) C4'-P energy: -62.169 bonds (distance) P-C4' energy: -61.994 flat angles C4'-P-C4' energy: -75.467 flat angles P-C4'-P energy: -44.570 tors. eta vs tors. theta energy: -97.863 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: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1070.112265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.112265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.100526 (E_RNA) where: Base-Base interactions energy: -741.206 where: short stacking energy: -322.855 Base-Backbone interact. energy: 0.815 local terms energy: -331.709349 where: bonds (distance) C4'-P energy: -58.027 bonds (distance) P-C4' energy: -54.106 flat angles C4'-P-C4' energy: -71.915 flat angles P-C4'-P energy: -55.977 tors. eta vs tors. theta energy: -91.684 Dist. restrs. and SS energy: 1.988 (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: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -969.912732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.912732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.227075 (E_RNA) where: Base-Base interactions energy: -664.642 where: short stacking energy: -281.873 Base-Backbone interact. energy: -1.164 local terms energy: -306.421324 where: bonds (distance) C4'-P energy: -51.303 bonds (distance) P-C4' energy: -62.551 flat angles C4'-P-C4' energy: -66.626 flat angles P-C4'-P energy: -48.432 tors. eta vs tors. theta energy: -77.510 Dist. restrs. and SS energy: 2.314 (S_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: 364 Temperature: 1.100000 Total energy: -936.840397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.840397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.694597 (E_RNA) where: Base-Base interactions energy: -659.781 where: short stacking energy: -286.187 Base-Backbone interact. energy: -1.038 local terms energy: -281.875515 where: bonds (distance) C4'-P energy: -52.450 bonds (distance) P-C4' energy: -61.544 flat angles C4'-P-C4' energy: -50.780 flat angles P-C4'-P energy: -38.298 tors. eta vs tors. theta energy: -78.803 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: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -920.477261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.477261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.281790 (E_RNA) where: Base-Base interactions energy: -623.783 where: short stacking energy: -267.135 Base-Backbone interact. energy: -1.920 local terms energy: -300.579028 where: bonds (distance) C4'-P energy: -48.162 bonds (distance) P-C4' energy: -65.039 flat angles C4'-P-C4' energy: -66.176 flat angles P-C4'-P energy: -47.848 tors. eta vs tors. theta energy: -73.355 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: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -909.621012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.621012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.759802 (E_RNA) where: Base-Base interactions energy: -622.854 where: short stacking energy: -272.014 Base-Backbone interact. energy: -0.932 local terms energy: -292.973883 where: bonds (distance) C4'-P energy: -56.829 bonds (distance) P-C4' energy: -70.630 flat angles C4'-P-C4' energy: -54.129 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -75.843 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: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -851.638430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.638430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.560367 (E_RNA) where: Base-Base interactions energy: -591.695 where: short stacking energy: -251.874 Base-Backbone interact. energy: 0.901 local terms energy: -261.766544 where: bonds (distance) C4'-P energy: -46.574 bonds (distance) P-C4' energy: -59.838 flat angles C4'-P-C4' energy: -52.504 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -68.475 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -774.206843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.206843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.297540 (E_RNA) where: Base-Base interactions energy: -527.559 where: short stacking energy: -213.342 Base-Backbone interact. energy: -1.313 local terms energy: -246.426290 where: bonds (distance) C4'-P energy: -47.393 bonds (distance) P-C4' energy: -54.482 flat angles C4'-P-C4' energy: -51.166 flat angles P-C4'-P energy: -37.477 tors. eta vs tors. theta energy: -55.909 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: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -712.285438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.285438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.570752 (E_RNA) where: Base-Base interactions energy: -487.715 where: short stacking energy: -193.935 Base-Backbone interact. energy: -0.877 local terms energy: -229.979401 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -61.782 flat angles C4'-P-C4' energy: -54.942 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -43.716 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: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1160.993965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.993965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.942703 (E_RNA) where: Base-Base interactions energy: -823.898 where: short stacking energy: -348.216 Base-Backbone interact. energy: -1.671 local terms energy: -342.373403 where: bonds (distance) C4'-P energy: -57.549 bonds (distance) P-C4' energy: -62.256 flat angles C4'-P-C4' energy: -68.534 flat angles P-C4'-P energy: -46.366 tors. eta vs tors. theta energy: -107.669 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: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1115.605375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.605375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.401890 (E_RNA) where: Base-Base interactions energy: -770.018 where: short stacking energy: -350.140 Base-Backbone interact. energy: -0.409 local terms energy: -351.974664 where: bonds (distance) C4'-P energy: -60.562 bonds (distance) P-C4' energy: -67.143 flat angles C4'-P-C4' energy: -74.802 flat angles P-C4'-P energy: -46.814 tors. eta vs tors. theta energy: -102.654 Dist. restrs. and SS energy: 6.797 (S_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: 365 Temperature: 1.000000 Total energy: -1051.610319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.610319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.565371 (E_RNA) where: Base-Base interactions energy: -707.945 where: short stacking energy: -300.546 Base-Backbone interact. energy: -0.423 local terms energy: -344.197270 where: bonds (distance) C4'-P energy: -56.664 bonds (distance) P-C4' energy: -68.897 flat angles C4'-P-C4' energy: -70.864 flat angles P-C4'-P energy: -52.320 tors. eta vs tors. theta energy: -95.452 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -970.167539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.167539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.794751 (E_RNA) where: Base-Base interactions energy: -662.626 where: short stacking energy: -302.185 Base-Backbone interact. energy: -0.822 local terms energy: -312.346593 where: bonds (distance) C4'-P energy: -54.296 bonds (distance) P-C4' energy: -59.454 flat angles C4'-P-C4' energy: -67.812 flat angles P-C4'-P energy: -43.160 tors. eta vs tors. theta energy: -87.625 Dist. restrs. and SS energy: 5.627 (S_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: -965.024835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.024835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.728050 (E_RNA) where: Base-Base interactions energy: -664.064 where: short stacking energy: -278.824 Base-Backbone interact. energy: -3.156 local terms energy: -299.507884 where: bonds (distance) C4'-P energy: -54.208 bonds (distance) P-C4' energy: -67.507 flat angles C4'-P-C4' energy: -60.867 flat angles P-C4'-P energy: -38.193 tors. eta vs tors. theta energy: -78.732 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. 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: -879.228978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.228978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.036200 (E_RNA) where: Base-Base interactions energy: -600.160 where: short stacking energy: -256.215 Base-Backbone interact. energy: 0.314 local terms energy: -285.189681 where: bonds (distance) C4'-P energy: -52.267 bonds (distance) P-C4' energy: -49.657 flat angles C4'-P-C4' energy: -62.447 flat angles P-C4'-P energy: -46.678 tors. eta vs tors. theta energy: -74.141 Dist. restrs. and SS energy: 5.807 (S_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: 365 Temperature: 1.200000 Total energy: -895.642648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.642648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.568090 (E_RNA) where: Base-Base interactions energy: -605.361 where: short stacking energy: -271.656 Base-Backbone interact. energy: 0.352 local terms energy: -297.558914 where: bonds (distance) C4'-P energy: -54.625 bonds (distance) P-C4' energy: -52.988 flat angles C4'-P-C4' energy: -69.111 flat angles P-C4'-P energy: -46.236 tors. eta vs tors. theta energy: -74.599 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: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -850.418572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.418572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.745565 (E_RNA) where: Base-Base interactions energy: -565.900 where: short stacking energy: -256.537 Base-Backbone interact. energy: -0.019 local terms energy: -285.826386 where: bonds (distance) C4'-P energy: -49.335 bonds (distance) P-C4' energy: -62.925 flat angles C4'-P-C4' energy: -64.112 flat angles P-C4'-P energy: -39.834 tors. eta vs tors. theta energy: -69.621 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -775.639495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.639495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.455657 (E_RNA) where: Base-Base interactions energy: -518.108 where: short stacking energy: -219.999 Base-Backbone interact. energy: 0.014 local terms energy: -259.361125 where: bonds (distance) C4'-P energy: -44.980 bonds (distance) P-C4' energy: -57.745 flat angles C4'-P-C4' energy: -61.022 flat angles P-C4'-P energy: -44.703 tors. eta vs tors. theta energy: -50.911 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: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -709.741182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.741182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.068129 (E_RNA) where: Base-Base interactions energy: -484.616 where: short stacking energy: -201.056 Base-Backbone interact. energy: -1.247 local terms energy: -226.205730 where: bonds (distance) C4'-P energy: -51.540 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -57.357 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -41.095 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: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1156.199697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.199697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.124126 (E_RNA) where: Base-Base interactions energy: -792.476 where: short stacking energy: -337.249 Base-Backbone interact. energy: -0.443 local terms energy: -370.205329 where: bonds (distance) C4'-P energy: -66.097 bonds (distance) P-C4' energy: -62.543 flat angles C4'-P-C4' energy: -81.610 flat angles P-C4'-P energy: -53.548 tors. eta vs tors. theta energy: -106.407 Dist. restrs. and SS energy: 6.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1166.425131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.425131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.950357 (E_RNA) where: Base-Base interactions energy: -815.110 where: short stacking energy: -348.584 Base-Backbone interact. energy: 1.890 local terms energy: -360.729890 where: bonds (distance) C4'-P energy: -60.793 bonds (distance) P-C4' energy: -65.763 flat angles C4'-P-C4' energy: -80.554 flat angles P-C4'-P energy: -54.143 tors. eta vs tors. theta energy: -99.476 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: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1058.233466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.233466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.760436 (E_RNA) where: Base-Base interactions energy: -725.015 where: short stacking energy: -302.590 Base-Backbone interact. energy: -0.763 local terms energy: -333.981826 where: bonds (distance) C4'-P energy: -64.056 bonds (distance) P-C4' energy: -59.676 flat angles C4'-P-C4' energy: -68.194 flat angles P-C4'-P energy: -46.239 tors. eta vs tors. theta energy: -95.817 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -963.438157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.438157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.653372 (E_RNA) where: Base-Base interactions energy: -666.026 where: short stacking energy: -287.055 Base-Backbone interact. energy: -1.081 local terms energy: -301.546990 where: bonds (distance) C4'-P energy: -49.158 bonds (distance) P-C4' energy: -63.863 flat angles C4'-P-C4' energy: -59.550 flat angles P-C4'-P energy: -48.714 tors. eta vs tors. theta energy: -80.262 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. 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: -953.081008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.081008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.869051 (E_RNA) where: Base-Base interactions energy: -675.129 where: short stacking energy: -304.211 Base-Backbone interact. energy: 0.784 local terms energy: -284.523593 where: bonds (distance) C4'-P energy: -45.766 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -64.066 flat angles P-C4'-P energy: -40.763 tors. eta vs tors. theta energy: -88.416 Dist. restrs. and SS energy: 5.788 (S_DIST_RNA) chem. 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: -918.471581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.471581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.666664 (E_RNA) where: Base-Base interactions energy: -634.133 where: short stacking energy: -261.755 Base-Backbone interact. energy: -1.217 local terms energy: -284.315779 where: bonds (distance) C4'-P energy: -61.283 bonds (distance) P-C4' energy: -54.636 flat angles C4'-P-C4' energy: -63.233 flat angles P-C4'-P energy: -38.413 tors. eta vs tors. theta energy: -66.752 Dist. restrs. and SS energy: 1.195 (S_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: 366 Temperature: 1.200000 Total energy: -877.778714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.778714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.221145 (E_RNA) where: Base-Base interactions energy: -602.471 where: short stacking energy: -264.175 Base-Backbone interact. energy: 1.609 local terms energy: -285.359181 where: bonds (distance) C4'-P energy: -55.992 bonds (distance) P-C4' energy: -59.695 flat angles C4'-P-C4' energy: -66.502 flat angles P-C4'-P energy: -38.711 tors. eta vs tors. theta energy: -64.460 Dist. restrs. and SS energy: 8.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -813.377463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.377463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.255252 (E_RNA) where: Base-Base interactions energy: -542.106 where: short stacking energy: -236.412 Base-Backbone interact. energy: -0.424 local terms energy: -272.724695 where: bonds (distance) C4'-P energy: -48.239 bonds (distance) P-C4' energy: -51.609 flat angles C4'-P-C4' energy: -50.753 flat angles P-C4'-P energy: -53.478 tors. eta vs tors. theta energy: -68.646 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -788.715790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.715790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.095763 (E_RNA) where: Base-Base interactions energy: -528.770 where: short stacking energy: -226.693 Base-Backbone interact. energy: 0.439 local terms energy: -261.764144 where: bonds (distance) C4'-P energy: -52.037 bonds (distance) P-C4' energy: -51.663 flat angles C4'-P-C4' energy: -59.060 flat angles P-C4'-P energy: -40.869 tors. eta vs tors. theta energy: -58.135 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -754.574933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.574933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.645129 (E_RNA) where: Base-Base interactions energy: -528.870 where: short stacking energy: -215.427 Base-Backbone interact. energy: -0.517 local terms energy: -226.257913 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -53.775 flat angles C4'-P-C4' energy: -43.601 flat angles P-C4'-P energy: -35.045 tors. eta vs tors. theta energy: -52.188 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: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1162.653122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.653122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.424177 (E_RNA) where: Base-Base interactions energy: -820.834 where: short stacking energy: -349.807 Base-Backbone interact. energy: -0.894 local terms energy: -346.696377 where: bonds (distance) C4'-P energy: -53.718 bonds (distance) P-C4' energy: -73.229 flat angles C4'-P-C4' energy: -72.985 flat angles P-C4'-P energy: -47.525 tors. eta vs tors. theta energy: -99.240 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: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1133.506050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.506050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.388985 (E_RNA) where: Base-Base interactions energy: -797.400 where: short stacking energy: -337.264 Base-Backbone interact. energy: -0.692 local terms energy: -341.297551 where: bonds (distance) C4'-P energy: -56.663 bonds (distance) P-C4' energy: -64.189 flat angles C4'-P-C4' energy: -72.277 flat angles P-C4'-P energy: -44.626 tors. eta vs tors. theta energy: -103.542 Dist. restrs. and SS energy: 5.883 (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: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1049.303791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.303791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.257824 (E_RNA) where: Base-Base interactions energy: -719.412 where: short stacking energy: -291.729 Base-Backbone interact. energy: -0.235 local terms energy: -331.610863 where: bonds (distance) C4'-P energy: -63.614 bonds (distance) P-C4' energy: -65.497 flat angles C4'-P-C4' energy: -71.193 flat angles P-C4'-P energy: -45.734 tors. eta vs tors. theta energy: -85.572 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -964.916617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.916617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.218502 (E_RNA) where: Base-Base interactions energy: -666.014 where: short stacking energy: -293.689 Base-Backbone interact. energy: -0.937 local terms energy: -304.267082 where: bonds (distance) C4'-P energy: -59.278 bonds (distance) P-C4' energy: -55.078 flat angles C4'-P-C4' energy: -69.035 flat angles P-C4'-P energy: -43.692 tors. eta vs tors. theta energy: -77.185 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: 367 Temperature: 1.100000 Total energy: -932.368996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.368996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.781453 (E_RNA) where: Base-Base interactions energy: -635.087 where: short stacking energy: -285.255 Base-Backbone interact. energy: -0.326 local terms energy: -303.368849 where: bonds (distance) C4'-P energy: -58.779 bonds (distance) P-C4' energy: -61.456 flat angles C4'-P-C4' energy: -69.223 flat angles P-C4'-P energy: -38.273 tors. eta vs tors. theta energy: -75.638 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: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -911.845158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.845158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.510847 (E_RNA) where: Base-Base interactions energy: -629.576 where: short stacking energy: -277.828 Base-Backbone interact. energy: 0.737 local terms energy: -289.671299 where: bonds (distance) C4'-P energy: -53.503 bonds (distance) P-C4' energy: -60.637 flat angles C4'-P-C4' energy: -62.700 flat angles P-C4'-P energy: -37.240 tors. eta vs tors. theta energy: -75.592 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: 7, replica: 7 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -856.805822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.805822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.602493 (E_RNA) where: Base-Base interactions energy: -587.536 where: short stacking energy: -237.873 Base-Backbone interact. energy: -0.619 local terms energy: -270.447133 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -45.945 flat angles C4'-P-C4' energy: -61.149 flat angles P-C4'-P energy: -46.804 tors. eta vs tors. theta energy: -72.071 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: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -842.365095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.365095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.998482 (E_RNA) where: Base-Base interactions energy: -562.761 where: short stacking energy: -240.446 Base-Backbone interact. energy: -0.397 local terms energy: -285.840337 where: bonds (distance) C4'-P energy: -53.881 bonds (distance) P-C4' energy: -59.505 flat angles C4'-P-C4' energy: -64.112 flat angles P-C4'-P energy: -41.761 tors. eta vs tors. theta energy: -66.581 Dist. restrs. and SS energy: 6.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -776.925435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.925435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.099374 (E_RNA) where: Base-Base interactions energy: -544.518 where: short stacking energy: -232.719 Base-Backbone interact. energy: -1.458 local terms energy: -235.123561 where: bonds (distance) C4'-P energy: -52.647 bonds (distance) P-C4' energy: -34.791 flat angles C4'-P-C4' energy: -54.451 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -62.989 Dist. restrs. and SS energy: 4.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -730.790929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.790929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.150636 (E_RNA) where: Base-Base interactions energy: -497.050 where: short stacking energy: -208.086 Base-Backbone interact. energy: -0.639 local terms energy: -235.461633 where: bonds (distance) C4'-P energy: -41.336 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -56.638 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -54.379 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1161.871350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.871350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.605675 (E_RNA) where: Base-Base interactions energy: -793.378 where: short stacking energy: -344.258 Base-Backbone interact. energy: -0.633 local terms energy: -373.594378 where: bonds (distance) C4'-P energy: -71.389 bonds (distance) P-C4' energy: -69.732 flat angles C4'-P-C4' energy: -71.832 flat angles P-C4'-P energy: -54.264 tors. eta vs tors. theta energy: -106.378 Dist. restrs. and SS energy: 5.734 (S_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: 368 Temperature: 0.950000 Total energy: -1131.523157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.523157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.106139 (E_RNA) where: Base-Base interactions energy: -785.046 where: short stacking energy: -342.010 Base-Backbone interact. energy: -0.550 local terms energy: -351.509684 where: bonds (distance) C4'-P energy: -54.597 bonds (distance) P-C4' energy: -63.800 flat angles C4'-P-C4' energy: -72.424 flat angles P-C4'-P energy: -57.749 tors. eta vs tors. theta energy: -102.940 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: 3, replica: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1064.848157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.848157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.944424 (E_RNA) where: Base-Base interactions energy: -747.168 where: short stacking energy: -316.135 Base-Backbone interact. energy: 0.033 local terms energy: -319.809934 where: bonds (distance) C4'-P energy: -49.203 bonds (distance) P-C4' energy: -56.350 flat angles C4'-P-C4' energy: -71.378 flat angles P-C4'-P energy: -50.910 tors. eta vs tors. theta energy: -91.969 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -985.366812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.366812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.500274 (E_RNA) where: Base-Base interactions energy: -679.909 where: short stacking energy: -301.055 Base-Backbone interact. energy: -0.853 local terms energy: -311.738450 where: bonds (distance) C4'-P energy: -58.625 bonds (distance) P-C4' energy: -63.756 flat angles C4'-P-C4' energy: -65.319 flat angles P-C4'-P energy: -34.992 tors. eta vs tors. theta energy: -89.046 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: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -934.904634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.904634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.523232 (E_RNA) where: Base-Base interactions energy: -638.153 where: short stacking energy: -263.031 Base-Backbone interact. energy: 1.700 local terms energy: -305.069662 where: bonds (distance) C4'-P energy: -59.092 bonds (distance) P-C4' energy: -53.834 flat angles C4'-P-C4' energy: -65.498 flat angles P-C4'-P energy: -52.689 tors. eta vs tors. theta energy: -73.956 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: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -909.429792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.429792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.694022 (E_RNA) where: Base-Base interactions energy: -621.566 where: short stacking energy: -264.258 Base-Backbone interact. energy: -1.070 local terms energy: -293.057794 where: bonds (distance) C4'-P energy: -59.545 bonds (distance) P-C4' energy: -68.393 flat angles C4'-P-C4' energy: -67.455 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -61.513 Dist. restrs. and SS energy: 6.264 (S_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: 368 Temperature: 1.200000 Total energy: -817.143362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.143362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.704962 (E_RNA) where: Base-Base interactions energy: -550.881 where: short stacking energy: -227.486 Base-Backbone interact. energy: 0.288 local terms energy: -267.112581 where: bonds (distance) C4'-P energy: -55.665 bonds (distance) P-C4' energy: -59.066 flat angles C4'-P-C4' energy: -52.475 flat angles P-C4'-P energy: -40.057 tors. eta vs tors. theta energy: -59.849 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: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -855.282155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.282155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.361271 (E_RNA) where: Base-Base interactions energy: -608.205 where: short stacking energy: -253.390 Base-Backbone interact. energy: -0.146 local terms energy: -249.011066 where: bonds (distance) C4'-P energy: -39.135 bonds (distance) P-C4' energy: -52.812 flat angles C4'-P-C4' energy: -56.101 flat angles P-C4'-P energy: -36.293 tors. eta vs tors. theta energy: -64.670 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: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -800.347451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.347451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.849920 (E_RNA) where: Base-Base interactions energy: -537.473 where: short stacking energy: -247.686 Base-Backbone interact. energy: -0.544 local terms energy: -268.832980 where: bonds (distance) C4'-P energy: -50.164 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -66.336 flat angles P-C4'-P energy: -45.293 tors. eta vs tors. theta energy: -66.245 Dist. restrs. and SS energy: 6.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -777.202426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.202426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.213384 (E_RNA) where: Base-Base interactions energy: -535.734 where: short stacking energy: -227.138 Base-Backbone interact. energy: -2.575 local terms energy: -240.903907 where: bonds (distance) C4'-P energy: -45.973 bonds (distance) P-C4' energy: -46.497 flat angles C4'-P-C4' energy: -56.975 flat angles P-C4'-P energy: -37.993 tors. eta vs tors. theta energy: -53.466 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: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1180.418070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.418070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.858284 (E_RNA) where: Base-Base interactions energy: -820.643 where: short stacking energy: -347.700 Base-Backbone interact. energy: -0.343 local terms energy: -365.872312 where: bonds (distance) C4'-P energy: -67.589 bonds (distance) P-C4' energy: -69.920 flat angles C4'-P-C4' energy: -75.804 flat angles P-C4'-P energy: -47.820 tors. eta vs tors. theta energy: -104.740 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: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1131.612370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.612370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.684643 (E_RNA) where: Base-Base interactions energy: -802.921 where: short stacking energy: -337.900 Base-Backbone interact. energy: -0.928 local terms energy: -333.834650 where: bonds (distance) C4'-P energy: -55.517 bonds (distance) P-C4' energy: -64.430 flat angles C4'-P-C4' energy: -67.053 flat angles P-C4'-P energy: -47.956 tors. eta vs tors. theta energy: -98.879 Dist. restrs. and SS energy: 6.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1042.087613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.087613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.777629 (E_RNA) where: Base-Base interactions energy: -721.276 where: short stacking energy: -298.716 Base-Backbone interact. energy: -0.259 local terms energy: -322.242804 where: bonds (distance) C4'-P energy: -56.694 bonds (distance) P-C4' energy: -67.866 flat angles C4'-P-C4' energy: -70.736 flat angles P-C4'-P energy: -46.392 tors. eta vs tors. theta energy: -80.554 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: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -976.621993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.621993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.041872 (E_RNA) where: Base-Base interactions energy: -668.480 where: short stacking energy: -289.697 Base-Backbone interact. energy: -0.664 local terms energy: -313.898329 where: bonds (distance) C4'-P energy: -59.611 bonds (distance) P-C4' energy: -57.466 flat angles C4'-P-C4' energy: -69.663 flat angles P-C4'-P energy: -48.050 tors. eta vs tors. theta energy: -79.109 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: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -939.069396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.069396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.240918 (E_RNA) where: Base-Base interactions energy: -640.908 where: short stacking energy: -268.293 Base-Backbone interact. energy: -1.619 local terms energy: -303.713954 where: bonds (distance) C4'-P energy: -58.860 bonds (distance) P-C4' energy: -58.803 flat angles C4'-P-C4' energy: -63.877 flat angles P-C4'-P energy: -41.385 tors. eta vs tors. theta energy: -80.789 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: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -922.537957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.537957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.281289 (E_RNA) where: Base-Base interactions energy: -639.773 where: short stacking energy: -285.248 Base-Backbone interact. energy: 2.215 local terms energy: -289.722851 where: bonds (distance) C4'-P energy: -45.895 bonds (distance) P-C4' energy: -51.954 flat angles C4'-P-C4' energy: -67.601 flat angles P-C4'-P energy: -48.394 tors. eta vs tors. theta energy: -75.879 Dist. restrs. and SS energy: 4.743 (S_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: 369 Temperature: 1.200000 Total energy: -809.752116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.752116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.374209 (E_RNA) where: Base-Base interactions energy: -556.524 where: short stacking energy: -235.260 Base-Backbone interact. energy: 2.824 local terms energy: -257.674182 where: bonds (distance) C4'-P energy: -51.321 bonds (distance) P-C4' energy: -57.963 flat angles C4'-P-C4' energy: -59.111 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -53.424 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: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -865.170533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.170533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.921478 (E_RNA) where: Base-Base interactions energy: -598.217 where: short stacking energy: -248.419 Base-Backbone interact. energy: -0.923 local terms energy: -267.781948 where: bonds (distance) C4'-P energy: -57.399 bonds (distance) P-C4' energy: -53.897 flat angles C4'-P-C4' energy: -47.079 flat angles P-C4'-P energy: -39.217 tors. eta vs tors. theta energy: -70.189 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: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -806.954290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.954290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.739896 (E_RNA) where: Base-Base interactions energy: -544.014 where: short stacking energy: -223.441 Base-Backbone interact. energy: 0.509 local terms energy: -265.234889 where: bonds (distance) C4'-P energy: -65.972 bonds (distance) P-C4' energy: -56.862 flat angles C4'-P-C4' energy: -60.787 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -54.266 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: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -719.569769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.569769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.097841 (E_RNA) where: Base-Base interactions energy: -481.484 where: short stacking energy: -195.212 Base-Backbone interact. energy: -0.909 local terms energy: -240.705526 where: bonds (distance) C4'-P energy: -53.799 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -57.081 flat angles P-C4'-P energy: -38.823 tors. eta vs tors. theta energy: -42.538 Dist. restrs. and SS energy: 3.528 (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: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1180.634003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.634003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.725168 (E_RNA) where: Base-Base interactions energy: -808.470 where: short stacking energy: -340.326 Base-Backbone interact. energy: -1.111 local terms energy: -378.144103 where: bonds (distance) C4'-P energy: -67.187 bonds (distance) P-C4' energy: -67.724 flat angles C4'-P-C4' energy: -73.870 flat angles P-C4'-P energy: -61.317 tors. eta vs tors. theta energy: -108.047 Dist. restrs. and SS energy: 7.091 (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: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1127.900068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.900068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.273450 (E_RNA) where: Base-Base interactions energy: -780.141 where: short stacking energy: -352.631 Base-Backbone interact. energy: -0.800 local terms energy: -354.332650 where: bonds (distance) C4'-P energy: -59.886 bonds (distance) P-C4' energy: -64.851 flat angles C4'-P-C4' energy: -71.307 flat angles P-C4'-P energy: -54.815 tors. eta vs tors. theta energy: -103.475 Dist. restrs. and SS energy: 7.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1064.752597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.752597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.775595 (E_RNA) where: Base-Base interactions energy: -739.577 where: short stacking energy: -318.176 Base-Backbone interact. energy: -0.211 local terms energy: -326.986879 where: bonds (distance) C4'-P energy: -61.143 bonds (distance) P-C4' energy: -65.677 flat angles C4'-P-C4' energy: -61.803 flat angles P-C4'-P energy: -49.908 tors. eta vs tors. theta energy: -88.455 Dist. restrs. and SS energy: 2.023 (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: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -982.693557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.693557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.255446 (E_RNA) where: Base-Base interactions energy: -664.916 where: short stacking energy: -287.733 Base-Backbone interact. energy: -0.518 local terms energy: -322.822214 where: bonds (distance) C4'-P energy: -64.296 bonds (distance) P-C4' energy: -62.265 flat angles C4'-P-C4' energy: -70.436 flat angles P-C4'-P energy: -42.433 tors. eta vs tors. theta energy: -83.393 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: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -946.013984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.013984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.217523 (E_RNA) where: Base-Base interactions energy: -636.925 where: short stacking energy: -288.533 Base-Backbone interact. energy: 0.888 local terms energy: -316.180083 where: bonds (distance) C4'-P energy: -57.713 bonds (distance) P-C4' energy: -54.295 flat angles C4'-P-C4' energy: -71.524 flat angles P-C4'-P energy: -51.816 tors. eta vs tors. theta energy: -80.831 Dist. restrs. and SS energy: 6.204 (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: 370 Temperature: 1.150000 Total energy: -904.586624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.586624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.320555 (E_RNA) where: Base-Base interactions energy: -631.812 where: short stacking energy: -267.598 Base-Backbone interact. energy: 1.223 local terms energy: -280.731427 where: bonds (distance) C4'-P energy: -65.091 bonds (distance) P-C4' energy: -54.218 flat angles C4'-P-C4' energy: -49.627 flat angles P-C4'-P energy: -46.428 tors. eta vs tors. theta energy: -65.368 Dist. restrs. and SS energy: 6.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -885.127475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.127475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.502226 (E_RNA) where: Base-Base interactions energy: -604.219 where: short stacking energy: -259.507 Base-Backbone interact. energy: 1.817 local terms energy: -285.100587 where: bonds (distance) C4'-P energy: -46.919 bonds (distance) P-C4' energy: -57.944 flat angles C4'-P-C4' energy: -73.290 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -72.600 Dist. restrs. and SS energy: 2.375 (S_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: 370 Temperature: 1.250000 Total energy: -812.073118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.073118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.515384 (E_RNA) where: Base-Base interactions energy: -554.237 where: short stacking energy: -233.855 Base-Backbone interact. energy: 0.957 local terms energy: -259.234907 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -53.734 flat angles C4'-P-C4' energy: -58.343 flat angles P-C4'-P energy: -41.361 tors. eta vs tors. theta energy: -65.854 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: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -820.855460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.855460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.657545 (E_RNA) where: Base-Base interactions energy: -553.647 where: short stacking energy: -237.896 Base-Backbone interact. energy: 1.309 local terms energy: -273.318685 where: bonds (distance) C4'-P energy: -56.518 bonds (distance) P-C4' energy: -54.470 flat angles C4'-P-C4' energy: -58.917 flat angles P-C4'-P energy: -48.367 tors. eta vs tors. theta energy: -55.047 Dist. restrs. and SS energy: 4.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -729.158587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.158587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.225966 (E_RNA) where: Base-Base interactions energy: -495.848 where: short stacking energy: -196.298 Base-Backbone interact. energy: -1.000 local terms energy: -233.377406 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -56.981 flat angles C4'-P-C4' energy: -54.473 flat angles P-C4'-P energy: -34.799 tors. eta vs tors. theta energy: -44.051 Dist. restrs. and SS energy: 1.067 (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: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1166.739089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.739089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.939570 (E_RNA) where: Base-Base interactions energy: -820.166 where: short stacking energy: -345.737 Base-Backbone interact. energy: -0.478 local terms energy: -351.294981 where: bonds (distance) C4'-P energy: -60.824 bonds (distance) P-C4' energy: -58.706 flat angles C4'-P-C4' energy: -75.888 flat angles P-C4'-P energy: -46.162 tors. eta vs tors. theta energy: -109.715 Dist. restrs. and SS energy: 5.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1128.878173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.878173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.186773 (E_RNA) where: Base-Base interactions energy: -768.212 where: short stacking energy: -336.249 Base-Backbone interact. energy: -0.411 local terms energy: -365.562943 where: bonds (distance) C4'-P energy: -67.406 bonds (distance) P-C4' energy: -65.758 flat angles C4'-P-C4' energy: -77.408 flat angles P-C4'-P energy: -54.809 tors. eta vs tors. theta energy: -100.181 Dist. restrs. and SS energy: 5.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1069.523260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.523260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.566724 (E_RNA) where: Base-Base interactions energy: -720.938 where: short stacking energy: -309.387 Base-Backbone interact. energy: -0.445 local terms energy: -350.182972 where: bonds (distance) C4'-P energy: -66.566 bonds (distance) P-C4' energy: -62.905 flat angles C4'-P-C4' energy: -75.702 flat angles P-C4'-P energy: -52.552 tors. eta vs tors. theta energy: -92.458 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: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -970.169916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.169916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.455396 (E_RNA) where: Base-Base interactions energy: -663.332 where: short stacking energy: -285.066 Base-Backbone interact. energy: -0.679 local terms energy: -312.444869 where: bonds (distance) C4'-P energy: -56.045 bonds (distance) P-C4' energy: -60.854 flat angles C4'-P-C4' energy: -69.890 flat angles P-C4'-P energy: -47.915 tors. eta vs tors. theta energy: -77.742 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: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -946.949034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.949034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.002113 (E_RNA) where: Base-Base interactions energy: -660.117 where: short stacking energy: -282.471 Base-Backbone interact. energy: 0.605 local terms energy: -293.490713 where: bonds (distance) C4'-P energy: -60.928 bonds (distance) P-C4' energy: -56.768 flat angles C4'-P-C4' energy: -56.330 flat angles P-C4'-P energy: -43.708 tors. eta vs tors. theta energy: -75.756 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -904.555001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.555001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.530369 (E_RNA) where: Base-Base interactions energy: -616.596 where: short stacking energy: -251.884 Base-Backbone interact. energy: -0.201 local terms energy: -289.732965 where: bonds (distance) C4'-P energy: -53.925 bonds (distance) P-C4' energy: -52.914 flat angles C4'-P-C4' energy: -60.306 flat angles P-C4'-P energy: -44.898 tors. eta vs tors. theta energy: -77.690 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: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -900.449538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.449538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.288991 (E_RNA) where: Base-Base interactions energy: -621.625 where: short stacking energy: -277.911 Base-Backbone interact. energy: -1.943 local terms energy: -283.720792 where: bonds (distance) C4'-P energy: -47.188 bonds (distance) P-C4' energy: -52.852 flat angles C4'-P-C4' energy: -65.292 flat angles P-C4'-P energy: -42.032 tors. eta vs tors. theta energy: -76.357 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: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -819.709034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.709034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.180471 (E_RNA) where: Base-Base interactions energy: -568.740 where: short stacking energy: -242.057 Base-Backbone interact. energy: -1.291 local terms energy: -250.148930 where: bonds (distance) C4'-P energy: -48.366 bonds (distance) P-C4' energy: -50.759 flat angles C4'-P-C4' energy: -46.151 flat angles P-C4'-P energy: -42.062 tors. eta vs tors. theta energy: -62.811 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -783.544823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.544823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.337453 (E_RNA) where: Base-Base interactions energy: -566.023 where: short stacking energy: -233.062 Base-Backbone interact. energy: 0.302 local terms energy: -219.615964 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -49.225 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -36.477 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -733.485360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.485360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.915880 (E_RNA) where: Base-Base interactions energy: -492.869 where: short stacking energy: -222.128 Base-Backbone interact. energy: 1.398 local terms energy: -245.444746 where: bonds (distance) C4'-P energy: -60.038 bonds (distance) P-C4' energy: -45.119 flat angles C4'-P-C4' energy: -55.870 flat angles P-C4'-P energy: -36.473 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1167.679674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.679674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.279026 (E_RNA) where: Base-Base interactions energy: -808.515 where: short stacking energy: -347.522 Base-Backbone interact. energy: -0.730 local terms energy: -364.034538 where: bonds (distance) C4'-P energy: -62.766 bonds (distance) P-C4' energy: -63.137 flat angles C4'-P-C4' energy: -75.788 flat angles P-C4'-P energy: -58.049 tors. eta vs tors. theta energy: -104.294 Dist. restrs. and SS energy: 5.599 (S_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: 372 Temperature: 0.950000 Total energy: -1156.480518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.480518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.876269 (E_RNA) where: Base-Base interactions energy: -800.603 where: short stacking energy: -368.920 Base-Backbone interact. energy: -0.705 local terms energy: -361.568569 where: bonds (distance) C4'-P energy: -65.852 bonds (distance) P-C4' energy: -57.118 flat angles C4'-P-C4' energy: -75.982 flat angles P-C4'-P energy: -52.457 tors. eta vs tors. theta energy: -110.160 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: 3, replica: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1079.521287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.521287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.584200 (E_RNA) where: Base-Base interactions energy: -756.697 where: short stacking energy: -321.596 Base-Backbone interact. energy: -0.600 local terms energy: -324.287660 where: bonds (distance) C4'-P energy: -49.417 bonds (distance) P-C4' energy: -55.965 flat angles C4'-P-C4' energy: -75.042 flat angles P-C4'-P energy: -49.048 tors. eta vs tors. theta energy: -94.816 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: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -967.365930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.365930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.363582 (E_RNA) where: Base-Base interactions energy: -658.591 where: short stacking energy: -285.280 Base-Backbone interact. energy: -0.452 local terms energy: -315.320636 where: bonds (distance) C4'-P energy: -60.225 bonds (distance) P-C4' energy: -66.577 flat angles C4'-P-C4' energy: -68.297 flat angles P-C4'-P energy: -42.829 tors. eta vs tors. theta energy: -77.393 Dist. restrs. and SS energy: 6.998 (S_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: 372 Temperature: 1.100000 Total energy: -952.001559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.001559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.147429 (E_RNA) where: Base-Base interactions energy: -653.673 where: short stacking energy: -272.315 Base-Backbone interact. energy: 2.157 local terms energy: -302.630871 where: bonds (distance) C4'-P energy: -54.443 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -74.164 flat angles P-C4'-P energy: -44.735 tors. eta vs tors. theta energy: -81.761 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: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -926.965514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.965514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.592387 (E_RNA) where: Base-Base interactions energy: -640.823 where: short stacking energy: -273.924 Base-Backbone interact. energy: -2.194 local terms energy: -290.575234 where: bonds (distance) C4'-P energy: -59.893 bonds (distance) P-C4' energy: -53.313 flat angles C4'-P-C4' energy: -60.872 flat angles P-C4'-P energy: -45.482 tors. eta vs tors. theta energy: -71.015 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: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -893.357570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.357570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.731486 (E_RNA) where: Base-Base interactions energy: -600.142 where: short stacking energy: -267.213 Base-Backbone interact. energy: -0.218 local terms energy: -300.372065 where: bonds (distance) C4'-P energy: -49.608 bonds (distance) P-C4' energy: -63.202 flat angles C4'-P-C4' energy: -67.598 flat angles P-C4'-P energy: -36.196 tors. eta vs tors. theta energy: -83.767 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: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -844.949316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.949316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.417929 (E_RNA) where: Base-Base interactions energy: -578.723 where: short stacking energy: -259.281 Base-Backbone interact. energy: 0.840 local terms energy: -267.534848 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -60.614 flat angles C4'-P-C4' energy: -65.465 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -68.562 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: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -729.654663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.654663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.922370 (E_RNA) where: Base-Base interactions energy: -493.174 where: short stacking energy: -200.863 Base-Backbone interact. energy: -0.891 local terms energy: -246.856477 where: bonds (distance) C4'-P energy: -44.708 bonds (distance) P-C4' energy: -54.052 flat angles C4'-P-C4' energy: -62.482 flat angles P-C4'-P energy: -32.488 tors. eta vs tors. theta energy: -53.126 Dist. restrs. and SS energy: 11.268 (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: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -740.112438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.112438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.205854 (E_RNA) where: Base-Base interactions energy: -514.315 where: short stacking energy: -206.657 Base-Backbone interact. energy: 3.108 local terms energy: -229.999040 where: bonds (distance) C4'-P energy: -50.212 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -47.533 flat angles P-C4'-P energy: -35.440 tors. eta vs tors. theta energy: -51.452 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: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1162.759845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.759845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.177599 (E_RNA) where: Base-Base interactions energy: -814.206 where: short stacking energy: -354.356 Base-Backbone interact. energy: -0.705 local terms energy: -353.265969 where: bonds (distance) C4'-P energy: -57.719 bonds (distance) P-C4' energy: -59.524 flat angles C4'-P-C4' energy: -76.761 flat angles P-C4'-P energy: -52.877 tors. eta vs tors. theta energy: -106.385 Dist. restrs. and SS energy: 5.418 (S_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: 373 Temperature: 0.950000 Total energy: -1155.712380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.712380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.938990 (E_RNA) where: Base-Base interactions energy: -801.217 where: short stacking energy: -356.962 Base-Backbone interact. energy: -0.121 local terms energy: -360.600921 where: bonds (distance) C4'-P energy: -70.047 bonds (distance) P-C4' energy: -60.686 flat angles C4'-P-C4' energy: -74.509 flat angles P-C4'-P energy: -44.660 tors. eta vs tors. theta energy: -110.698 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: 9 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1069.190649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.190649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.581717 (E_RNA) where: Base-Base interactions energy: -730.309 where: short stacking energy: -319.384 Base-Backbone interact. energy: -0.449 local terms energy: -339.823585 where: bonds (distance) C4'-P energy: -58.116 bonds (distance) P-C4' energy: -62.229 flat angles C4'-P-C4' energy: -77.422 flat angles P-C4'-P energy: -44.507 tors. eta vs tors. theta energy: -97.550 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: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -954.501993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.501993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.234040 (E_RNA) where: Base-Base interactions energy: -655.020 where: short stacking energy: -281.515 Base-Backbone interact. energy: -0.473 local terms energy: -304.741017 where: bonds (distance) C4'-P energy: -59.854 bonds (distance) P-C4' energy: -57.488 flat angles C4'-P-C4' energy: -70.862 flat angles P-C4'-P energy: -45.107 tors. eta vs tors. theta energy: -71.429 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: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -978.466850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.466850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.923626 (E_RNA) where: Base-Base interactions energy: -664.296 where: short stacking energy: -278.084 Base-Backbone interact. energy: -0.423 local terms energy: -315.204683 where: bonds (distance) C4'-P energy: -50.662 bonds (distance) P-C4' energy: -65.523 flat angles C4'-P-C4' energy: -67.361 flat angles P-C4'-P energy: -48.261 tors. eta vs tors. theta energy: -83.397 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: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -922.892014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.892014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.766874 (E_RNA) where: Base-Base interactions energy: -626.130 where: short stacking energy: -275.777 Base-Backbone interact. energy: -0.338 local terms energy: -303.299112 where: bonds (distance) C4'-P energy: -57.142 bonds (distance) P-C4' energy: -51.458 flat angles C4'-P-C4' energy: -62.893 flat angles P-C4'-P energy: -47.175 tors. eta vs tors. theta energy: -84.632 Dist. restrs. and SS energy: 6.875 (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: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -910.128417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.128417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.848074 (E_RNA) where: Base-Base interactions energy: -605.327 where: short stacking energy: -262.365 Base-Backbone interact. energy: -0.196 local terms energy: -310.324890 where: bonds (distance) C4'-P energy: -60.298 bonds (distance) P-C4' energy: -59.155 flat angles C4'-P-C4' energy: -65.277 flat angles P-C4'-P energy: -40.511 tors. eta vs tors. theta energy: -85.084 Dist. restrs. and SS energy: 5.720 (S_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: -781.908242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.908242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.867953 (E_RNA) where: Base-Base interactions energy: -535.623 where: short stacking energy: -235.023 Base-Backbone interact. energy: -1.186 local terms energy: -247.058623 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -55.756 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -69.554 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: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -803.743786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.743786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.409953 (E_RNA) where: Base-Base interactions energy: -559.760 where: short stacking energy: -238.746 Base-Backbone interact. energy: 2.962 local terms energy: -248.611638 where: bonds (distance) C4'-P energy: -53.184 bonds (distance) P-C4' energy: -49.850 flat angles C4'-P-C4' energy: -54.390 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -56.234 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: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -751.670746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.670746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.339663 (E_RNA) where: Base-Base interactions energy: -522.489 where: short stacking energy: -218.656 Base-Backbone interact. energy: -1.207 local terms energy: -228.644477 where: bonds (distance) C4'-P energy: -47.510 bonds (distance) P-C4' energy: -52.848 flat angles C4'-P-C4' energy: -52.693 flat angles P-C4'-P energy: -30.289 tors. eta vs tors. theta energy: -45.306 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1147.276859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.276859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.698107 (E_RNA) where: Base-Base interactions energy: -807.291 where: short stacking energy: -347.234 Base-Backbone interact. energy: -1.687 local terms energy: -344.719976 where: bonds (distance) C4'-P energy: -52.054 bonds (distance) P-C4' energy: -59.199 flat angles C4'-P-C4' energy: -77.311 flat angles P-C4'-P energy: -51.183 tors. eta vs tors. theta energy: -104.973 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: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1139.614608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.614608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.088230 (E_RNA) where: Base-Base interactions energy: -790.304 where: short stacking energy: -346.596 Base-Backbone interact. energy: -0.439 local terms energy: -354.345369 where: bonds (distance) C4'-P energy: -63.463 bonds (distance) P-C4' energy: -62.064 flat angles C4'-P-C4' energy: -67.138 flat angles P-C4'-P energy: -51.346 tors. eta vs tors. theta energy: -110.335 Dist. restrs. and SS energy: 5.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1049.502381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.502381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.534731 (E_RNA) where: Base-Base interactions energy: -714.352 where: short stacking energy: -318.456 Base-Backbone interact. energy: -0.865 local terms energy: -337.317378 where: bonds (distance) C4'-P energy: -60.077 bonds (distance) P-C4' energy: -67.346 flat angles C4'-P-C4' energy: -71.477 flat angles P-C4'-P energy: -49.760 tors. eta vs tors. theta energy: -88.658 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: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -988.678853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.678853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.295197 (E_RNA) where: Base-Base interactions energy: -666.604 where: short stacking energy: -291.863 Base-Backbone interact. energy: -0.474 local terms energy: -328.216983 where: bonds (distance) C4'-P energy: -53.023 bonds (distance) P-C4' energy: -64.243 flat angles C4'-P-C4' energy: -72.273 flat angles P-C4'-P energy: -47.641 tors. eta vs tors. theta energy: -91.036 Dist. restrs. and SS energy: 6.616 (S_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: 374 Temperature: 1.100000 Total energy: -977.070060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.070060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.170633 (E_RNA) where: Base-Base interactions energy: -670.587 where: short stacking energy: -294.879 Base-Backbone interact. energy: -1.153 local terms energy: -307.430891 where: bonds (distance) C4'-P energy: -52.273 bonds (distance) P-C4' energy: -58.318 flat angles C4'-P-C4' energy: -72.653 flat angles P-C4'-P energy: -37.847 tors. eta vs tors. theta energy: -86.339 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -925.298187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.298187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.460448 (E_RNA) where: Base-Base interactions energy: -626.833 where: short stacking energy: -268.830 Base-Backbone interact. energy: -1.045 local terms energy: -303.582412 where: bonds (distance) C4'-P energy: -53.814 bonds (distance) P-C4' energy: -59.432 flat angles C4'-P-C4' energy: -61.590 flat angles P-C4'-P energy: -42.909 tors. eta vs tors. theta energy: -85.836 Dist. restrs. and SS energy: 6.162 (S_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: 374 Temperature: 1.200000 Total energy: -881.582260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.582260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.766455 (E_RNA) where: Base-Base interactions energy: -597.704 where: short stacking energy: -254.297 Base-Backbone interact. energy: 1.983 local terms energy: -293.045059 where: bonds (distance) C4'-P energy: -54.580 bonds (distance) P-C4' energy: -63.790 flat angles C4'-P-C4' energy: -61.947 flat angles P-C4'-P energy: -47.230 tors. eta vs tors. theta energy: -65.498 Dist. restrs. and SS energy: 7.184 (S_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: -755.323871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.323871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.500376 (E_RNA) where: Base-Base interactions energy: -502.568 where: short stacking energy: -204.371 Base-Backbone interact. energy: 4.581 local terms energy: -260.513644 where: bonds (distance) C4'-P energy: -52.672 bonds (distance) P-C4' energy: -57.850 flat angles C4'-P-C4' energy: -63.970 flat angles P-C4'-P energy: -37.338 tors. eta vs tors. theta energy: -48.683 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: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -744.178705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.178705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.027951 (E_RNA) where: Base-Base interactions energy: -487.618 where: short stacking energy: -207.011 Base-Backbone interact. energy: -0.677 local terms energy: -258.733003 where: bonds (distance) C4'-P energy: -54.678 bonds (distance) P-C4' energy: -54.764 flat angles C4'-P-C4' energy: -67.493 flat angles P-C4'-P energy: -37.204 tors. eta vs tors. theta energy: -44.595 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: 10, replica: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -714.345664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.345664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.329505 (E_RNA) where: Base-Base interactions energy: -491.719 where: short stacking energy: -205.544 Base-Backbone interact. energy: -0.449 local terms energy: -235.160964 where: bonds (distance) C4'-P energy: -52.501 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -51.913 flat angles P-C4'-P energy: -37.351 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: 12.984 (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: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1151.905612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.905612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.993635 (E_RNA) where: Base-Base interactions energy: -797.622 where: short stacking energy: -327.820 Base-Backbone interact. energy: -0.528 local terms energy: -360.843181 where: bonds (distance) C4'-P energy: -65.497 bonds (distance) P-C4' energy: -65.963 flat angles C4'-P-C4' energy: -74.368 flat angles P-C4'-P energy: -51.667 tors. eta vs tors. theta energy: -103.348 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: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1123.079981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.079981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.347393 (E_RNA) where: Base-Base interactions energy: -778.266 where: short stacking energy: -339.166 Base-Backbone interact. energy: 1.168 local terms energy: -351.249417 where: bonds (distance) C4'-P energy: -59.901 bonds (distance) P-C4' energy: -58.212 flat angles C4'-P-C4' energy: -76.671 flat angles P-C4'-P energy: -53.266 tors. eta vs tors. theta energy: -103.199 Dist. restrs. and SS energy: 5.267 (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: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1080.240351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.240351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.229280 (E_RNA) where: Base-Base interactions energy: -739.644 where: short stacking energy: -317.121 Base-Backbone interact. energy: -0.990 local terms energy: -341.595231 where: bonds (distance) C4'-P energy: -53.638 bonds (distance) P-C4' energy: -70.784 flat angles C4'-P-C4' energy: -74.899 flat angles P-C4'-P energy: -45.729 tors. eta vs tors. theta energy: -96.545 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: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -989.918779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.918779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.595269 (E_RNA) where: Base-Base interactions energy: -686.830 where: short stacking energy: -304.105 Base-Backbone interact. energy: -1.209 local terms energy: -307.556242 where: bonds (distance) C4'-P energy: -52.767 bonds (distance) P-C4' energy: -56.812 flat angles C4'-P-C4' energy: -67.816 flat angles P-C4'-P energy: -45.000 tors. eta vs tors. theta energy: -85.161 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: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -958.361769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.361769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.490170 (E_RNA) where: Base-Base interactions energy: -657.780 where: short stacking energy: -266.803 Base-Backbone interact. energy: -0.603 local terms energy: -305.107118 where: bonds (distance) C4'-P energy: -55.744 bonds (distance) P-C4' energy: -64.403 flat angles C4'-P-C4' energy: -59.601 flat angles P-C4'-P energy: -45.967 tors. eta vs tors. theta energy: -79.393 Dist. restrs. and SS energy: 5.128 (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: 375 Temperature: 1.150000 Total energy: -895.882670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.882670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.421718 (E_RNA) where: Base-Base interactions energy: -613.969 where: short stacking energy: -252.024 Base-Backbone interact. energy: -1.064 local terms energy: -288.388781 where: bonds (distance) C4'-P energy: -59.777 bonds (distance) P-C4' energy: -60.777 flat angles C4'-P-C4' energy: -57.628 flat angles P-C4'-P energy: -47.218 tors. eta vs tors. theta energy: -62.988 Dist. restrs. and SS energy: 7.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -891.983451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.983451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.466122 (E_RNA) where: Base-Base interactions energy: -599.954 where: short stacking energy: -249.157 Base-Backbone interact. energy: 0.618 local terms energy: -299.129747 where: bonds (distance) C4'-P energy: -48.985 bonds (distance) P-C4' energy: -69.199 flat angles C4'-P-C4' energy: -62.237 flat angles P-C4'-P energy: -53.170 tors. eta vs tors. theta energy: -65.539 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: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -759.029675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.029675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.920918 (E_RNA) where: Base-Base interactions energy: -516.958 where: short stacking energy: -216.037 Base-Backbone interact. energy: -2.511 local terms energy: -242.452316 where: bonds (distance) C4'-P energy: -50.683 bonds (distance) P-C4' energy: -53.374 flat angles C4'-P-C4' energy: -56.367 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -50.530 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: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -739.586556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.586556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.399719 (E_RNA) where: Base-Base interactions energy: -477.992 where: short stacking energy: -218.550 Base-Backbone interact. energy: -1.274 local terms energy: -268.133989 where: bonds (distance) C4'-P energy: -61.961 bonds (distance) P-C4' energy: -55.275 flat angles C4'-P-C4' energy: -58.466 flat angles P-C4'-P energy: -37.140 tors. eta vs tors. theta energy: -55.292 Dist. restrs. and SS energy: 7.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -686.824500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.824500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.412281 (E_RNA) where: Base-Base interactions energy: -486.399 where: short stacking energy: -197.454 Base-Backbone interact. energy: -0.669 local terms energy: -203.343898 where: bonds (distance) C4'-P energy: -48.245 bonds (distance) P-C4' energy: -45.408 flat angles C4'-P-C4' energy: -46.843 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -42.742 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: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1162.775967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.775967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.914088 (E_RNA) where: Base-Base interactions energy: -811.267 where: short stacking energy: -338.025 Base-Backbone interact. energy: -0.992 local terms energy: -357.654980 where: bonds (distance) C4'-P energy: -63.328 bonds (distance) P-C4' energy: -64.332 flat angles C4'-P-C4' energy: -79.138 flat angles P-C4'-P energy: -46.659 tors. eta vs tors. theta energy: -104.198 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: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1135.272621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.272621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.190746 (E_RNA) where: Base-Base interactions energy: -788.212 where: short stacking energy: -333.099 Base-Backbone interact. energy: -0.420 local terms energy: -351.558927 where: bonds (distance) C4'-P energy: -61.794 bonds (distance) P-C4' energy: -71.390 flat angles C4'-P-C4' energy: -70.253 flat angles P-C4'-P energy: -47.438 tors. eta vs tors. theta energy: -100.684 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1074.619252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.619252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.729775 (E_RNA) where: Base-Base interactions energy: -756.827 where: short stacking energy: -337.710 Base-Backbone interact. energy: -0.988 local terms energy: -318.914666 where: bonds (distance) C4'-P energy: -58.303 bonds (distance) P-C4' energy: -57.200 flat angles C4'-P-C4' energy: -59.488 flat angles P-C4'-P energy: -44.785 tors. eta vs tors. theta energy: -99.138 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -992.852488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.852488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.435407 (E_RNA) where: Base-Base interactions energy: -689.059 where: short stacking energy: -297.397 Base-Backbone interact. energy: -1.162 local terms energy: -308.214433 where: bonds (distance) C4'-P energy: -56.122 bonds (distance) P-C4' energy: -58.182 flat angles C4'-P-C4' energy: -64.654 flat angles P-C4'-P energy: -42.672 tors. eta vs tors. theta energy: -86.585 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: 5, replica: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -960.994653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.994653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.631354 (E_RNA) where: Base-Base interactions energy: -651.273 where: short stacking energy: -274.325 Base-Backbone interact. energy: 0.280 local terms energy: -311.637516 where: bonds (distance) C4'-P energy: -51.146 bonds (distance) P-C4' energy: -67.335 flat angles C4'-P-C4' energy: -62.894 flat angles P-C4'-P energy: -46.885 tors. eta vs tors. theta energy: -83.378 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: 6, replica: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -901.016888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.016888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.602451 (E_RNA) where: Base-Base interactions energy: -627.561 where: short stacking energy: -254.063 Base-Backbone interact. energy: -0.536 local terms energy: -277.506375 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -53.078 flat angles C4'-P-C4' energy: -65.739 flat angles P-C4'-P energy: -45.535 tors. eta vs tors. theta energy: -68.663 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -888.688438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.688438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.257785 (E_RNA) where: Base-Base interactions energy: -624.608 where: short stacking energy: -263.056 Base-Backbone interact. energy: 1.590 local terms energy: -272.239554 where: bonds (distance) C4'-P energy: -56.344 bonds (distance) P-C4' energy: -57.587 flat angles C4'-P-C4' energy: -57.664 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -70.925 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: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -780.376288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.376288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.375244 (E_RNA) where: Base-Base interactions energy: -534.115 where: short stacking energy: -221.226 Base-Backbone interact. energy: -0.624 local terms energy: -246.636607 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -49.917 flat angles C4'-P-C4' energy: -65.526 flat angles P-C4'-P energy: -42.681 tors. eta vs tors. theta energy: -49.547 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: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -704.245936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.245936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.609150 (E_RNA) where: Base-Base interactions energy: -461.640 where: short stacking energy: -191.278 Base-Backbone interact. energy: -0.341 local terms energy: -243.628092 where: bonds (distance) C4'-P energy: -48.454 bonds (distance) P-C4' energy: -54.443 flat angles C4'-P-C4' energy: -59.875 flat angles P-C4'-P energy: -41.219 tors. eta vs tors. theta energy: -39.636 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: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -712.721672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.721672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.953956 (E_RNA) where: Base-Base interactions energy: -493.737 where: short stacking energy: -209.627 Base-Backbone interact. energy: -0.122 local terms energy: -221.094561 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -52.967 flat angles C4'-P-C4' energy: -55.158 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1165.640632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.640632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.632397 (E_RNA) where: Base-Base interactions energy: -816.078 where: short stacking energy: -325.738 Base-Backbone interact. energy: 2.890 local terms energy: -358.445042 where: bonds (distance) C4'-P energy: -70.664 bonds (distance) P-C4' energy: -69.593 flat angles C4'-P-C4' energy: -68.608 flat angles P-C4'-P energy: -55.267 tors. eta vs tors. theta energy: -94.313 Dist. restrs. and SS energy: 5.992 (S_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: 377 Temperature: 0.950000 Total energy: -1125.056114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.056114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.302124 (E_RNA) where: Base-Base interactions energy: -769.339 where: short stacking energy: -336.864 Base-Backbone interact. energy: -0.246 local terms energy: -362.717309 where: bonds (distance) C4'-P energy: -62.132 bonds (distance) P-C4' energy: -66.834 flat angles C4'-P-C4' energy: -79.377 flat angles P-C4'-P energy: -51.523 tors. eta vs tors. theta energy: -102.851 Dist. restrs. and SS energy: 7.246 (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: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1077.956970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.956970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.406427 (E_RNA) where: Base-Base interactions energy: -766.106 where: short stacking energy: -326.383 Base-Backbone interact. energy: 0.160 local terms energy: -313.460239 where: bonds (distance) C4'-P energy: -58.823 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -69.174 flat angles P-C4'-P energy: -52.754 tors. eta vs tors. theta energy: -83.452 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: 4, replica: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -981.798425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.798425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.784186 (E_RNA) where: Base-Base interactions energy: -675.969 where: short stacking energy: -289.078 Base-Backbone interact. energy: -1.080 local terms energy: -306.734948 where: bonds (distance) C4'-P energy: -50.396 bonds (distance) P-C4' energy: -63.916 flat angles C4'-P-C4' energy: -62.761 flat angles P-C4'-P energy: -47.795 tors. eta vs tors. theta energy: -81.866 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: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -962.107865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.107865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.413802 (E_RNA) where: Base-Base interactions energy: -655.035 where: short stacking energy: -276.054 Base-Backbone interact. energy: -0.602 local terms energy: -312.777141 where: bonds (distance) C4'-P energy: -61.465 bonds (distance) P-C4' energy: -54.601 flat angles C4'-P-C4' energy: -73.586 flat angles P-C4'-P energy: -48.286 tors. eta vs tors. theta energy: -74.839 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: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -918.941547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.941547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.315544 (E_RNA) where: Base-Base interactions energy: -628.324 where: short stacking energy: -258.909 Base-Backbone interact. energy: -0.334 local terms energy: -295.658056 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -66.709 flat angles C4'-P-C4' energy: -66.415 flat angles P-C4'-P energy: -50.955 tors. eta vs tors. theta energy: -70.490 Dist. restrs. and SS energy: 5.374 (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: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -916.755849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.755849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.527947 (E_RNA) where: Base-Base interactions energy: -628.656 where: short stacking energy: -269.766 Base-Backbone interact. energy: -0.301 local terms energy: -295.570782 where: bonds (distance) C4'-P energy: -54.283 bonds (distance) P-C4' energy: -58.553 flat angles C4'-P-C4' energy: -67.488 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -80.901 Dist. restrs. and SS energy: 7.772 (S_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: 377 Temperature: 1.250000 Total energy: -785.884080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.884080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.785243 (E_RNA) where: Base-Base interactions energy: -541.971 where: short stacking energy: -227.301 Base-Backbone interact. energy: -0.477 local terms energy: -244.337906 where: bonds (distance) C4'-P energy: -52.786 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -55.560 flat angles P-C4'-P energy: -37.981 tors. eta vs tors. theta energy: -60.603 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: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -759.230058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.230058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.604285 (E_RNA) where: Base-Base interactions energy: -536.545 where: short stacking energy: -220.683 Base-Backbone interact. energy: -0.643 local terms energy: -225.416900 where: bonds (distance) C4'-P energy: -60.026 bonds (distance) P-C4' energy: -40.366 flat angles C4'-P-C4' energy: -52.391 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -43.076 Dist. restrs. and SS energy: 3.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -717.218796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.218796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.977257 (E_RNA) where: Base-Base interactions energy: -484.914 where: short stacking energy: -195.930 Base-Backbone interact. energy: 3.050 local terms energy: -237.112970 where: bonds (distance) C4'-P energy: -53.779 bonds (distance) P-C4' energy: -55.553 flat angles C4'-P-C4' energy: -47.883 flat angles P-C4'-P energy: -36.551 tors. eta vs tors. theta energy: -43.348 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: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1146.531567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.531567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.688544 (E_RNA) where: Base-Base interactions energy: -785.275 where: short stacking energy: -340.096 Base-Backbone interact. energy: -0.962 local terms energy: -367.451591 where: bonds (distance) C4'-P energy: -66.431 bonds (distance) P-C4' energy: -67.150 flat angles C4'-P-C4' energy: -74.183 flat angles P-C4'-P energy: -54.027 tors. eta vs tors. theta energy: -105.660 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: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1163.794800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.794800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.541728 (E_RNA) where: Base-Base interactions energy: -812.018 where: short stacking energy: -355.547 Base-Backbone interact. energy: -0.521 local terms energy: -357.002784 where: bonds (distance) C4'-P energy: -63.231 bonds (distance) P-C4' energy: -61.641 flat angles C4'-P-C4' energy: -72.991 flat angles P-C4'-P energy: -51.629 tors. eta vs tors. theta energy: -107.511 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: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1058.390953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.390953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.566204 (E_RNA) where: Base-Base interactions energy: -712.538 where: short stacking energy: -289.568 Base-Backbone interact. energy: -1.546 local terms energy: -346.481686 where: bonds (distance) C4'-P energy: -67.849 bonds (distance) P-C4' energy: -62.675 flat angles C4'-P-C4' energy: -73.481 flat angles P-C4'-P energy: -54.168 tors. eta vs tors. theta energy: -88.309 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: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -974.911434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.911434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.088880 (E_RNA) where: Base-Base interactions energy: -673.989 where: short stacking energy: -285.151 Base-Backbone interact. energy: -0.123 local terms energy: -301.977442 where: bonds (distance) C4'-P energy: -64.488 bonds (distance) P-C4' energy: -53.278 flat angles C4'-P-C4' energy: -64.667 flat angles P-C4'-P energy: -40.041 tors. eta vs tors. theta energy: -79.504 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. 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: -944.164120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.164120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.183617 (E_RNA) where: Base-Base interactions energy: -655.578 where: short stacking energy: -297.209 Base-Backbone interact. energy: 0.212 local terms energy: -295.817793 where: bonds (distance) C4'-P energy: -47.671 bonds (distance) P-C4' energy: -64.488 flat angles C4'-P-C4' energy: -69.746 flat angles P-C4'-P energy: -37.976 tors. eta vs tors. theta energy: -75.936 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: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -905.454471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.454471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.501799 (E_RNA) where: Base-Base interactions energy: -631.236 where: short stacking energy: -274.868 Base-Backbone interact. energy: -0.091 local terms energy: -280.175150 where: bonds (distance) C4'-P energy: -52.342 bonds (distance) P-C4' energy: -59.200 flat angles C4'-P-C4' energy: -55.637 flat angles P-C4'-P energy: -42.764 tors. eta vs tors. theta energy: -70.232 Dist. restrs. and SS energy: 6.047 (S_DIST_RNA) chem. 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: -897.685777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.685777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.360524 (E_RNA) where: Base-Base interactions energy: -620.716 where: short stacking energy: -262.399 Base-Backbone interact. energy: 1.357 local terms energy: -286.001967 where: bonds (distance) C4'-P energy: -52.325 bonds (distance) P-C4' energy: -60.310 flat angles C4'-P-C4' energy: -65.756 flat angles P-C4'-P energy: -37.383 tors. eta vs tors. theta energy: -70.228 Dist. restrs. and SS energy: 7.675 (S_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: 378 Temperature: 1.250000 Total energy: -784.113996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.113996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.772324 (E_RNA) where: Base-Base interactions energy: -551.245 where: short stacking energy: -225.121 Base-Backbone interact. energy: 0.512 local terms energy: -234.038869 where: bonds (distance) C4'-P energy: -43.714 bonds (distance) P-C4' energy: -50.407 flat angles C4'-P-C4' energy: -58.585 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -51.636 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: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -757.272937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.272937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.460446 (E_RNA) where: Base-Base interactions energy: -521.150 where: short stacking energy: -212.064 Base-Backbone interact. energy: -1.843 local terms energy: -238.467179 where: bonds (distance) C4'-P energy: -34.423 bonds (distance) P-C4' energy: -52.991 flat angles C4'-P-C4' energy: -49.658 flat angles P-C4'-P energy: -42.229 tors. eta vs tors. theta energy: -59.166 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: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -748.726719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.726719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.991265 (E_RNA) where: Base-Base interactions energy: -523.992 where: short stacking energy: -207.450 Base-Backbone interact. energy: -0.331 local terms energy: -227.668379 where: bonds (distance) C4'-P energy: -38.812 bonds (distance) P-C4' energy: -58.435 flat angles C4'-P-C4' energy: -52.240 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -50.130 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: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1136.528915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.528915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.887302 (E_RNA) where: Base-Base interactions energy: -795.479 where: short stacking energy: -338.370 Base-Backbone interact. energy: -0.188 local terms energy: -347.220216 where: bonds (distance) C4'-P energy: -63.051 bonds (distance) P-C4' energy: -61.567 flat angles C4'-P-C4' energy: -71.850 flat angles P-C4'-P energy: -51.369 tors. eta vs tors. theta energy: -99.382 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: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1149.750700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.750700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.133127 (E_RNA) where: Base-Base interactions energy: -813.759 where: short stacking energy: -339.747 Base-Backbone interact. energy: -1.100 local terms energy: -341.274246 where: bonds (distance) C4'-P energy: -62.962 bonds (distance) P-C4' energy: -59.755 flat angles C4'-P-C4' energy: -73.834 flat angles P-C4'-P energy: -39.837 tors. eta vs tors. theta energy: -104.887 Dist. restrs. and SS energy: 6.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1063.635104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.635104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.633524 (E_RNA) where: Base-Base interactions energy: -722.767 where: short stacking energy: -302.758 Base-Backbone interact. energy: -0.806 local terms energy: -342.060552 where: bonds (distance) C4'-P energy: -60.974 bonds (distance) P-C4' energy: -65.672 flat angles C4'-P-C4' energy: -71.485 flat angles P-C4'-P energy: -53.401 tors. eta vs tors. theta energy: -90.528 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: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -953.710772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.710772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.976518 (E_RNA) where: Base-Base interactions energy: -644.914 where: short stacking energy: -287.908 Base-Backbone interact. energy: 2.284 local terms energy: -318.346168 where: bonds (distance) C4'-P energy: -67.464 bonds (distance) P-C4' energy: -65.228 flat angles C4'-P-C4' energy: -62.695 flat angles P-C4'-P energy: -47.492 tors. eta vs tors. theta energy: -75.468 Dist. restrs. and SS energy: 7.266 (S_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: 379 Temperature: 1.100000 Total energy: -963.378873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.378873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.536729 (E_RNA) where: Base-Base interactions energy: -642.489 where: short stacking energy: -256.526 Base-Backbone interact. energy: 0.976 local terms energy: -324.024245 where: bonds (distance) C4'-P energy: -63.296 bonds (distance) P-C4' energy: -59.686 flat angles C4'-P-C4' energy: -75.028 flat angles P-C4'-P energy: -48.458 tors. eta vs tors. theta energy: -77.556 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: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -879.655518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.655518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.427120 (E_RNA) where: Base-Base interactions energy: -583.255 where: short stacking energy: -240.343 Base-Backbone interact. energy: -1.904 local terms energy: -302.268183 where: bonds (distance) C4'-P energy: -56.415 bonds (distance) P-C4' energy: -56.508 flat angles C4'-P-C4' energy: -67.112 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -69.321 Dist. restrs. and SS energy: 7.772 (S_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: 379 Temperature: 1.200000 Total energy: -888.321466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.321466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.879696 (E_RNA) where: Base-Base interactions energy: -611.421 where: short stacking energy: -251.186 Base-Backbone interact. energy: -2.406 local terms energy: -282.053118 where: bonds (distance) C4'-P energy: -52.274 bonds (distance) P-C4' energy: -46.898 flat angles C4'-P-C4' energy: -66.878 flat angles P-C4'-P energy: -35.740 tors. eta vs tors. theta energy: -80.263 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: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -790.179701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.179701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.962190 (E_RNA) where: Base-Base interactions energy: -523.935 where: short stacking energy: -207.487 Base-Backbone interact. energy: -1.983 local terms energy: -265.044344 where: bonds (distance) C4'-P energy: -56.456 bonds (distance) P-C4' energy: -61.634 flat angles C4'-P-C4' energy: -67.104 flat angles P-C4'-P energy: -40.230 tors. eta vs tors. theta energy: -39.620 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -755.331427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.331427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.396866 (E_RNA) where: Base-Base interactions energy: -529.759 where: short stacking energy: -214.771 Base-Backbone interact. energy: -3.634 local terms energy: -228.003279 where: bonds (distance) C4'-P energy: -48.452 bonds (distance) P-C4' energy: -54.964 flat angles C4'-P-C4' energy: -53.447 flat angles P-C4'-P energy: -43.490 tors. eta vs tors. theta energy: -27.650 Dist. restrs. and SS energy: 6.065 (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: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -723.077412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.077412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.088821 (E_RNA) where: Base-Base interactions energy: -497.555 where: short stacking energy: -194.818 Base-Backbone interact. energy: -0.176 local terms energy: -226.357987 where: bonds (distance) C4'-P energy: -53.396 bonds (distance) P-C4' energy: -45.662 flat angles C4'-P-C4' energy: -56.576 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 1.011 (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: 380 Temperature: 0.900000 Total energy: -1180.214680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.214680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.824466 (E_RNA) where: Base-Base interactions energy: -802.412 where: short stacking energy: -349.913 Base-Backbone interact. energy: -1.212 local terms energy: -383.200517 where: bonds (distance) C4'-P energy: -73.243 bonds (distance) P-C4' energy: -70.497 flat angles C4'-P-C4' energy: -79.916 flat angles P-C4'-P energy: -54.747 tors. eta vs tors. theta energy: -104.797 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: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1152.973734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.973734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.970665 (E_RNA) where: Base-Base interactions energy: -807.138 where: short stacking energy: -333.858 Base-Backbone interact. energy: -0.803 local terms energy: -352.030467 where: bonds (distance) C4'-P energy: -61.908 bonds (distance) P-C4' energy: -66.532 flat angles C4'-P-C4' energy: -75.746 flat angles P-C4'-P energy: -46.427 tors. eta vs tors. theta energy: -101.417 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: 3, replica: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1056.168454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.168454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.105805 (E_RNA) where: Base-Base interactions energy: -723.538 where: short stacking energy: -307.644 Base-Backbone interact. energy: -1.905 local terms energy: -332.662285 where: bonds (distance) C4'-P energy: -52.886 bonds (distance) P-C4' energy: -65.861 flat angles C4'-P-C4' energy: -68.761 flat angles P-C4'-P energy: -53.740 tors. eta vs tors. theta energy: -91.414 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -981.877882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.877882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.742062 (E_RNA) where: Base-Base interactions energy: -672.398 where: short stacking energy: -287.409 Base-Backbone interact. energy: -0.345 local terms energy: -315.999230 where: bonds (distance) C4'-P energy: -60.106 bonds (distance) P-C4' energy: -60.238 flat angles C4'-P-C4' energy: -73.415 flat angles P-C4'-P energy: -43.779 tors. eta vs tors. theta energy: -78.461 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: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -917.512799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.512799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.209670 (E_RNA) where: Base-Base interactions energy: -612.032 where: short stacking energy: -273.250 Base-Backbone interact. energy: -0.449 local terms energy: -312.729278 where: bonds (distance) C4'-P energy: -60.747 bonds (distance) P-C4' energy: -58.306 flat angles C4'-P-C4' energy: -68.676 flat angles P-C4'-P energy: -44.860 tors. eta vs tors. theta energy: -80.141 Dist. restrs. and SS energy: 7.697 (S_DIST_RNA) chem. 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: -908.916248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.916248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.239125 (E_RNA) where: Base-Base interactions energy: -609.810 where: short stacking energy: -263.441 Base-Backbone interact. energy: -1.530 local terms energy: -299.899073 where: bonds (distance) C4'-P energy: -64.487 bonds (distance) P-C4' energy: -59.301 flat angles C4'-P-C4' energy: -65.799 flat angles P-C4'-P energy: -43.797 tors. eta vs tors. theta energy: -66.515 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: 380 Temperature: 1.200000 Total energy: -808.308310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.308310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.681234 (E_RNA) where: Base-Base interactions energy: -562.149 where: short stacking energy: -231.417 Base-Backbone interact. energy: -0.586 local terms energy: -251.946343 where: bonds (distance) C4'-P energy: -53.453 bonds (distance) P-C4' energy: -47.678 flat angles C4'-P-C4' energy: -68.090 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -51.872 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: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -894.666708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.666708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.107263 (E_RNA) where: Base-Base interactions energy: -606.509 where: short stacking energy: -257.145 Base-Backbone interact. energy: -2.335 local terms energy: -292.262735 where: bonds (distance) C4'-P energy: -51.121 bonds (distance) P-C4' energy: -51.770 flat angles C4'-P-C4' energy: -67.665 flat angles P-C4'-P energy: -53.415 tors. eta vs tors. theta energy: -68.292 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: 9, replica: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -712.154493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.154493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.903186 (E_RNA) where: Base-Base interactions energy: -484.147 where: short stacking energy: -208.531 Base-Backbone interact. energy: -1.597 local terms energy: -236.159370 where: bonds (distance) C4'-P energy: -48.379 bonds (distance) P-C4' energy: -56.698 flat angles C4'-P-C4' energy: -51.794 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 9.749 (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: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -718.896368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.896368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.635691 (E_RNA) where: Base-Base interactions energy: -476.555 where: short stacking energy: -214.477 Base-Backbone interact. energy: -1.438 local terms energy: -250.642766 where: bonds (distance) C4'-P energy: -54.572 bonds (distance) P-C4' energy: -53.354 flat angles C4'-P-C4' energy: -58.994 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -53.873 Dist. restrs. and SS energy: 9.739 (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: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1176.662060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.662060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.475069 (E_RNA) where: Base-Base interactions energy: -815.777 where: short stacking energy: -343.938 Base-Backbone interact. energy: -0.027 local terms energy: -367.670678 where: bonds (distance) C4'-P energy: -68.260 bonds (distance) P-C4' energy: -66.563 flat angles C4'-P-C4' energy: -76.179 flat angles P-C4'-P energy: -53.738 tors. eta vs tors. theta energy: -102.930 Dist. restrs. and SS energy: 6.813 (S_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: 381 Temperature: 0.950000 Total energy: -1154.763423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.763423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.988132 (E_RNA) where: Base-Base interactions energy: -797.533 where: short stacking energy: -334.399 Base-Backbone interact. energy: -1.166 local terms energy: -362.288425 where: bonds (distance) C4'-P energy: -60.239 bonds (distance) P-C4' energy: -66.483 flat angles C4'-P-C4' energy: -77.004 flat angles P-C4'-P energy: -53.858 tors. eta vs tors. theta energy: -104.704 Dist. restrs. and SS energy: 6.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1057.052378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.052378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.853729 (E_RNA) where: Base-Base interactions energy: -713.420 where: short stacking energy: -299.492 Base-Backbone interact. energy: -1.289 local terms energy: -344.144691 where: bonds (distance) C4'-P energy: -60.873 bonds (distance) P-C4' energy: -70.906 flat angles C4'-P-C4' energy: -70.952 flat angles P-C4'-P energy: -48.516 tors. eta vs tors. theta energy: -92.898 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: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -957.739107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.739107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.177660 (E_RNA) where: Base-Base interactions energy: -655.282 where: short stacking energy: -288.589 Base-Backbone interact. energy: -0.780 local terms energy: -308.115098 where: bonds (distance) C4'-P energy: -68.468 bonds (distance) P-C4' energy: -48.019 flat angles C4'-P-C4' energy: -66.120 flat angles P-C4'-P energy: -44.293 tors. eta vs tors. theta energy: -81.215 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: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -900.378220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.378220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.090348 (E_RNA) where: Base-Base interactions energy: -602.804 where: short stacking energy: -250.962 Base-Backbone interact. energy: 1.674 local terms energy: -305.960393 where: bonds (distance) C4'-P energy: -62.822 bonds (distance) P-C4' energy: -62.423 flat angles C4'-P-C4' energy: -68.442 flat angles P-C4'-P energy: -39.004 tors. eta vs tors. theta energy: -73.269 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: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -937.373069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.373069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.501681 (E_RNA) where: Base-Base interactions energy: -635.842 where: short stacking energy: -273.053 Base-Backbone interact. energy: -1.157 local terms energy: -302.502694 where: bonds (distance) C4'-P energy: -58.108 bonds (distance) P-C4' energy: -58.029 flat angles C4'-P-C4' energy: -66.190 flat angles P-C4'-P energy: -44.787 tors. eta vs tors. theta energy: -75.390 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: 7, replica: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -834.538525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.538525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.401202 (E_RNA) where: Base-Base interactions energy: -544.012 where: short stacking energy: -242.979 Base-Backbone interact. energy: -0.280 local terms energy: -297.109197 where: bonds (distance) C4'-P energy: -58.338 bonds (distance) P-C4' energy: -60.496 flat angles C4'-P-C4' energy: -55.453 flat angles P-C4'-P energy: -45.600 tors. eta vs tors. theta energy: -77.223 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: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -878.771076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.771076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.703534 (E_RNA) where: Base-Base interactions energy: -605.746 where: short stacking energy: -255.934 Base-Backbone interact. energy: -2.004 local terms energy: -276.952814 where: bonds (distance) C4'-P energy: -44.554 bonds (distance) P-C4' energy: -54.009 flat angles C4'-P-C4' energy: -69.444 flat angles P-C4'-P energy: -35.334 tors. eta vs tors. theta energy: -73.612 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: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -719.367041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.367041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.314997 (E_RNA) where: Base-Base interactions energy: -468.094 where: short stacking energy: -194.957 Base-Backbone interact. energy: -1.021 local terms energy: -256.199939 where: bonds (distance) C4'-P energy: -60.871 bonds (distance) P-C4' energy: -53.621 flat angles C4'-P-C4' energy: -48.803 flat angles P-C4'-P energy: -41.892 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 5.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -772.732637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.732637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.634315 (E_RNA) where: Base-Base interactions energy: -525.340 where: short stacking energy: -207.958 Base-Backbone interact. energy: -1.419 local terms energy: -248.875347 where: bonds (distance) C4'-P energy: -61.255 bonds (distance) P-C4' energy: -45.831 flat angles C4'-P-C4' energy: -49.450 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -61.106 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1165.967650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.967650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.520024 (E_RNA) where: Base-Base interactions energy: -809.718 where: short stacking energy: -344.448 Base-Backbone interact. energy: -1.625 local terms energy: -360.177436 where: bonds (distance) C4'-P energy: -66.029 bonds (distance) P-C4' energy: -66.857 flat angles C4'-P-C4' energy: -74.609 flat angles P-C4'-P energy: -41.963 tors. eta vs tors. theta energy: -110.719 Dist. restrs. and SS energy: 5.552 (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: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1142.077021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.077021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.643185 (E_RNA) where: Base-Base interactions energy: -794.663 where: short stacking energy: -332.814 Base-Backbone interact. energy: 0.011 local terms energy: -353.990490 where: bonds (distance) C4'-P energy: -62.517 bonds (distance) P-C4' energy: -59.881 flat angles C4'-P-C4' energy: -73.567 flat angles P-C4'-P energy: -52.961 tors. eta vs tors. theta energy: -105.064 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: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -971.734523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.734523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.451476 (E_RNA) where: Base-Base interactions energy: -668.619 where: short stacking energy: -282.586 Base-Backbone interact. energy: -0.966 local terms energy: -308.866218 where: bonds (distance) C4'-P energy: -50.246 bonds (distance) P-C4' energy: -57.445 flat angles C4'-P-C4' energy: -76.316 flat angles P-C4'-P energy: -50.729 tors. eta vs tors. theta energy: -74.130 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: 4, replica: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1053.176391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.176391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.970499 (E_RNA) where: Base-Base interactions energy: -718.380 where: short stacking energy: -311.939 Base-Backbone interact. energy: -0.638 local terms energy: -335.952366 where: bonds (distance) C4'-P energy: -54.503 bonds (distance) P-C4' energy: -63.706 flat angles C4'-P-C4' energy: -74.449 flat angles P-C4'-P energy: -47.626 tors. eta vs tors. theta energy: -95.668 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: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -944.269829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.269829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.145753 (E_RNA) where: Base-Base interactions energy: -648.605 where: short stacking energy: -270.124 Base-Backbone interact. energy: -1.686 local terms energy: -295.854067 where: bonds (distance) C4'-P energy: -57.961 bonds (distance) P-C4' energy: -60.241 flat angles C4'-P-C4' energy: -66.548 flat angles P-C4'-P energy: -38.824 tors. eta vs tors. theta energy: -72.280 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: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -893.650020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.650020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.126697 (E_RNA) where: Base-Base interactions energy: -606.112 where: short stacking energy: -250.716 Base-Backbone interact. energy: -0.603 local terms energy: -295.412291 where: bonds (distance) C4'-P energy: -57.388 bonds (distance) P-C4' energy: -61.468 flat angles C4'-P-C4' energy: -62.288 flat angles P-C4'-P energy: -40.348 tors. eta vs tors. theta energy: -73.920 Dist. restrs. and SS energy: 8.477 (S_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: -864.529644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.529644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.622400 (E_RNA) where: Base-Base interactions energy: -595.761 where: short stacking energy: -251.267 Base-Backbone interact. energy: 0.255 local terms energy: -271.116751 where: bonds (distance) C4'-P energy: -49.519 bonds (distance) P-C4' energy: -59.163 flat angles C4'-P-C4' energy: -64.639 flat angles P-C4'-P energy: -35.110 tors. eta vs tors. theta energy: -62.686 Dist. restrs. and SS energy: 2.093 (S_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: 382 Temperature: 1.250000 Total energy: -849.521741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.521741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.428877 (E_RNA) where: Base-Base interactions energy: -586.460 where: short stacking energy: -249.796 Base-Backbone interact. energy: -0.172 local terms energy: -269.796778 where: bonds (distance) C4'-P energy: -36.458 bonds (distance) P-C4' energy: -51.761 flat angles C4'-P-C4' energy: -72.065 flat angles P-C4'-P energy: -40.609 tors. eta vs tors. theta energy: -68.904 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: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -783.989417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.989417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.557118 (E_RNA) where: Base-Base interactions energy: -523.398 where: short stacking energy: -212.808 Base-Backbone interact. energy: -1.454 local terms energy: -260.704871 where: bonds (distance) C4'-P energy: -47.294 bonds (distance) P-C4' energy: -56.911 flat angles C4'-P-C4' energy: -55.979 flat angles P-C4'-P energy: -44.388 tors. eta vs tors. theta energy: -56.133 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: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -716.285216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.285216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.322529 (E_RNA) where: Base-Base interactions energy: -476.767 where: short stacking energy: -194.137 Base-Backbone interact. energy: -1.118 local terms energy: -244.437519 where: bonds (distance) C4'-P energy: -52.534 bonds (distance) P-C4' energy: -50.516 flat angles C4'-P-C4' energy: -60.920 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -47.123 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: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1153.278889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.278889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.039646 (E_RNA) where: Base-Base interactions energy: -801.543 where: short stacking energy: -339.512 Base-Backbone interact. energy: 0.725 local terms energy: -359.221288 where: bonds (distance) C4'-P energy: -64.923 bonds (distance) P-C4' energy: -64.455 flat angles C4'-P-C4' energy: -72.608 flat angles P-C4'-P energy: -52.522 tors. eta vs tors. theta energy: -104.713 Dist. restrs. and SS energy: 6.761 (S_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: 383 Temperature: 0.950000 Total energy: -1165.007301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.007301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.519826 (E_RNA) where: Base-Base interactions energy: -821.358 where: short stacking energy: -341.489 Base-Backbone interact. energy: -1.297 local terms energy: -349.864863 where: bonds (distance) C4'-P energy: -57.057 bonds (distance) P-C4' energy: -69.069 flat angles C4'-P-C4' energy: -65.608 flat angles P-C4'-P energy: -50.671 tors. eta vs tors. theta energy: -107.459 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: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -987.330773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.330773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.791602 (E_RNA) where: Base-Base interactions energy: -669.880 where: short stacking energy: -304.162 Base-Backbone interact. energy: 3.657 local terms energy: -327.568475 where: bonds (distance) C4'-P energy: -69.418 bonds (distance) P-C4' energy: -61.465 flat angles C4'-P-C4' energy: -59.842 flat angles P-C4'-P energy: -48.234 tors. eta vs tors. theta energy: -88.609 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: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1054.550914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.550914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.243728 (E_RNA) where: Base-Base interactions energy: -735.723 where: short stacking energy: -312.014 Base-Backbone interact. energy: -0.864 local terms energy: -319.656537 where: bonds (distance) C4'-P energy: -46.352 bonds (distance) P-C4' energy: -58.300 flat angles C4'-P-C4' energy: -72.248 flat angles P-C4'-P energy: -47.418 tors. eta vs tors. theta energy: -95.339 Dist. restrs. and SS energy: 1.693 (S_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: 383 Temperature: 1.100000 Total energy: -971.028076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.028076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.292851 (E_RNA) where: Base-Base interactions energy: -666.387 where: short stacking energy: -271.090 Base-Backbone interact. energy: -1.759 local terms energy: -304.146406 where: bonds (distance) C4'-P energy: -61.257 bonds (distance) P-C4' energy: -50.313 flat angles C4'-P-C4' energy: -68.597 flat angles P-C4'-P energy: -36.754 tors. eta vs tors. theta energy: -87.225 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: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -888.707797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.707797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.717135 (E_RNA) where: Base-Base interactions energy: -604.665 where: short stacking energy: -261.657 Base-Backbone interact. energy: -1.205 local terms energy: -287.848060 where: bonds (distance) C4'-P energy: -59.585 bonds (distance) P-C4' energy: -52.929 flat angles C4'-P-C4' energy: -66.260 flat angles P-C4'-P energy: -34.942 tors. eta vs tors. theta energy: -74.133 Dist. restrs. and SS energy: 5.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -872.420200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.420200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.133998 (E_RNA) where: Base-Base interactions energy: -605.289 where: short stacking energy: -260.014 Base-Backbone interact. energy: -0.881 local terms energy: -273.964137 where: bonds (distance) C4'-P energy: -53.432 bonds (distance) P-C4' energy: -59.831 flat angles C4'-P-C4' energy: -66.918 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -63.850 Dist. restrs. and SS energy: 7.714 (S_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: 383 Temperature: 1.250000 Total energy: -839.240967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.240967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.380838 (E_RNA) where: Base-Base interactions energy: -570.218 where: short stacking energy: -249.282 Base-Backbone interact. energy: -0.487 local terms energy: -275.676210 where: bonds (distance) C4'-P energy: -59.038 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -62.620 flat angles P-C4'-P energy: -41.128 tors. eta vs tors. theta energy: -66.989 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: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -798.749365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.749365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.342763 (E_RNA) where: Base-Base interactions energy: -540.019 where: short stacking energy: -221.401 Base-Backbone interact. energy: -1.360 local terms energy: -259.963938 where: bonds (distance) C4'-P energy: -47.189 bonds (distance) P-C4' energy: -48.631 flat angles C4'-P-C4' energy: -61.662 flat angles P-C4'-P energy: -41.439 tors. eta vs tors. theta energy: -61.043 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -690.177057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.177057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.103770 (E_RNA) where: Base-Base interactions energy: -449.397 where: short stacking energy: -184.742 Base-Backbone interact. energy: -1.301 local terms energy: -247.405426 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -59.360 flat angles C4'-P-C4' energy: -62.196 flat angles P-C4'-P energy: -34.970 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 7.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1156.903670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.903670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.761232 (E_RNA) where: Base-Base interactions energy: -818.550 where: short stacking energy: -337.672 Base-Backbone interact. energy: -1.859 local terms energy: -342.352578 where: bonds (distance) C4'-P energy: -61.129 bonds (distance) P-C4' energy: -76.284 flat angles C4'-P-C4' energy: -65.213 flat angles P-C4'-P energy: -41.884 tors. eta vs tors. theta energy: -97.843 Dist. restrs. and SS energy: 5.858 (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: 384 Temperature: 0.950000 Total energy: -1144.655067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.655067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.133963 (E_RNA) where: Base-Base interactions energy: -797.198 where: short stacking energy: -340.969 Base-Backbone interact. energy: -1.112 local terms energy: -352.824009 where: bonds (distance) C4'-P energy: -60.155 bonds (distance) P-C4' energy: -66.298 flat angles C4'-P-C4' energy: -76.354 flat angles P-C4'-P energy: -52.140 tors. eta vs tors. theta energy: -97.877 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: 3, replica: 9 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1095.180509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.180509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.494410 (E_RNA) where: Base-Base interactions energy: -751.439 where: short stacking energy: -349.127 Base-Backbone interact. energy: 1.035 local terms energy: -346.090228 where: bonds (distance) C4'-P energy: -61.258 bonds (distance) P-C4' energy: -65.930 flat angles C4'-P-C4' energy: -72.392 flat angles P-C4'-P energy: -45.755 tors. eta vs tors. theta energy: -100.755 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -974.940812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.940812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.888947 (E_RNA) where: Base-Base interactions energy: -680.869 where: short stacking energy: -295.095 Base-Backbone interact. energy: -0.326 local terms energy: -300.694444 where: bonds (distance) C4'-P energy: -55.458 bonds (distance) P-C4' energy: -56.343 flat angles C4'-P-C4' energy: -66.143 flat angles P-C4'-P energy: -41.333 tors. eta vs tors. theta energy: -81.418 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: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -952.477937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.477937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.440990 (E_RNA) where: Base-Base interactions energy: -645.289 where: short stacking energy: -271.162 Base-Backbone interact. energy: 0.979 local terms energy: -315.131042 where: bonds (distance) C4'-P energy: -58.362 bonds (distance) P-C4' energy: -52.678 flat angles C4'-P-C4' energy: -65.802 flat angles P-C4'-P energy: -48.613 tors. eta vs tors. theta energy: -89.677 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: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -898.042905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.042905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.332690 (E_RNA) where: Base-Base interactions energy: -617.827 where: short stacking energy: -272.531 Base-Backbone interact. energy: -0.220 local terms energy: -281.285189 where: bonds (distance) C4'-P energy: -52.307 bonds (distance) P-C4' energy: -49.249 flat angles C4'-P-C4' energy: -66.459 flat angles P-C4'-P energy: -43.024 tors. eta vs tors. theta energy: -70.246 Dist. restrs. and SS energy: 1.290 (S_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: 384 Temperature: 1.200000 Total energy: -864.105501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.105501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.164982 (E_RNA) where: Base-Base interactions energy: -587.333 where: short stacking energy: -252.138 Base-Backbone interact. energy: -0.377 local terms energy: -282.455033 where: bonds (distance) C4'-P energy: -52.890 bonds (distance) P-C4' energy: -65.373 flat angles C4'-P-C4' energy: -56.370 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -71.371 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: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -879.335210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.335210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.497312 (E_RNA) where: Base-Base interactions energy: -610.436 where: short stacking energy: -250.204 Base-Backbone interact. energy: -1.141 local terms energy: -274.920058 where: bonds (distance) C4'-P energy: -53.624 bonds (distance) P-C4' energy: -52.852 flat angles C4'-P-C4' energy: -63.913 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -70.877 Dist. restrs. and SS energy: 7.162 (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: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -809.193263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.193263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.161413 (E_RNA) where: Base-Base interactions energy: -557.843 where: short stacking energy: -238.982 Base-Backbone interact. energy: 0.833 local terms energy: -257.151645 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -46.682 flat angles C4'-P-C4' energy: -58.869 flat angles P-C4'-P energy: -36.453 tors. eta vs tors. theta energy: -71.725 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: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -691.376171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.376171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.550800 (E_RNA) where: Base-Base interactions energy: -486.762 where: short stacking energy: -190.577 Base-Backbone interact. energy: 3.347 local terms energy: -223.135440 where: bonds (distance) C4'-P energy: -46.475 bonds (distance) P-C4' energy: -57.943 flat angles C4'-P-C4' energy: -56.256 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 15.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/seq2rfam-8f712e33_01 DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1150.062310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.062310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.983614 (E_RNA) where: Base-Base interactions energy: -788.719 where: short stacking energy: -324.572 Base-Backbone interact. energy: -0.832 local terms energy: -366.432384 where: bonds (distance) C4'-P energy: -65.533 bonds (distance) P-C4' energy: -68.143 flat angles C4'-P-C4' energy: -73.367 flat angles P-C4'-P energy: -56.809 tors. eta vs tors. theta energy: -102.581 Dist. restrs. and SS energy: 5.921 (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: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1140.593604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.593604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.640208 (E_RNA) where: Base-Base interactions energy: -791.152 where: short stacking energy: -355.797 Base-Backbone interact. energy: -0.972 local terms energy: -355.516297 where: bonds (distance) C4'-P energy: -56.453 bonds (distance) P-C4' energy: -63.423 flat angles C4'-P-C4' energy: -75.841 flat angles P-C4'-P energy: -49.114 tors. eta vs tors. theta energy: -110.685 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: 3, replica: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1081.913980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.913980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.790908 (E_RNA) where: Base-Base interactions energy: -757.416 where: short stacking energy: -324.443 Base-Backbone interact. energy: -1.058 local terms energy: -325.316612 where: bonds (distance) C4'-P energy: -64.059 bonds (distance) P-C4' energy: -59.147 flat angles C4'-P-C4' energy: -65.960 flat angles P-C4'-P energy: -40.876 tors. eta vs tors. theta energy: -95.274 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: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -970.180635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.180635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.500396 (E_RNA) where: Base-Base interactions energy: -662.546 where: short stacking energy: -299.282 Base-Backbone interact. energy: -1.122 local terms energy: -313.832830 where: bonds (distance) C4'-P energy: -63.119 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -66.164 flat angles P-C4'-P energy: -45.882 tors. eta vs tors. theta energy: -90.179 Dist. restrs. and SS energy: 7.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -953.906665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.906665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.933318 (E_RNA) where: Base-Base interactions energy: -639.916 where: short stacking energy: -281.079 Base-Backbone interact. energy: -0.465 local terms energy: -319.552645 where: bonds (distance) C4'-P energy: -58.187 bonds (distance) P-C4' energy: -53.551 flat angles C4'-P-C4' energy: -73.059 flat angles P-C4'-P energy: -52.152 tors. eta vs tors. theta energy: -82.603 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: 6, replica: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -865.176343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.176343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.203613 (E_RNA) where: Base-Base interactions energy: -597.193 where: short stacking energy: -236.783 Base-Backbone interact. energy: 0.144 local terms energy: -270.155077 where: bonds (distance) C4'-P energy: -54.153 bonds (distance) P-C4' energy: -60.871 flat angles C4'-P-C4' energy: -55.459 flat angles P-C4'-P energy: -43.524 tors. eta vs tors. theta energy: -56.149 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: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -902.222886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.222886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.378622 (E_RNA) where: Base-Base interactions energy: -617.726 where: short stacking energy: -270.098 Base-Backbone interact. energy: 0.796 local terms energy: -292.448708 where: bonds (distance) C4'-P energy: -48.666 bonds (distance) P-C4' energy: -62.220 flat angles C4'-P-C4' energy: -67.219 flat angles P-C4'-P energy: -42.391 tors. eta vs tors. theta energy: -71.954 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: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -862.696690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.696690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.119593 (E_RNA) where: Base-Base interactions energy: -598.860 where: short stacking energy: -267.032 Base-Backbone interact. energy: -0.655 local terms energy: -269.603766 where: bonds (distance) C4'-P energy: -54.430 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -55.357 flat angles P-C4'-P energy: -45.335 tors. eta vs tors. theta energy: -69.828 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: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -762.553946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.553946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.882693 (E_RNA) where: Base-Base interactions energy: -516.904 where: short stacking energy: -225.389 Base-Backbone interact. energy: -2.447 local terms energy: -245.531851 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -55.039 flat angles C4'-P-C4' energy: -51.780 flat angles P-C4'-P energy: -41.453 tors. eta vs tors. theta energy: -55.644 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: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -723.585853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.585853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.517582 (E_RNA) where: Base-Base interactions energy: -493.222 where: short stacking energy: -212.096 Base-Backbone interact. energy: 0.425 local terms energy: -240.720464 where: bonds (distance) C4'-P energy: -53.101 bonds (distance) P-C4' energy: -53.118 flat angles C4'-P-C4' energy: -48.931 flat angles P-C4'-P energy: -38.213 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 9.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)